From a7574e94887caa95c12e029709fa803b812e98ea Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 14 Jun 2024 22:59:44 +0900 Subject: [PATCH 01/88] renew eos 240614 --- src/eos/DEFAULT.EOS.current | 65 + src/eos/eos.f | 1131 ++++- src/eos/eos_eqns_ln.f | 632 +++ src/eos/eos_math.f | 7025 ++++++++++++++++++++++++++ src/eos/kp_q_spln.f | 9471 ++++++++++++++++++----------------- 5 files changed, 13412 insertions(+), 4912 deletions(-) create mode 100644 src/eos/DEFAULT.EOS.current create mode 100644 src/eos/eos_eqns_ln.f create mode 100644 src/eos/eos_math.f diff --git a/src/eos/DEFAULT.EOS.current b/src/eos/DEFAULT.EOS.current new file mode 100644 index 0000000..c3c13f1 --- /dev/null +++ b/src/eos/DEFAULT.EOS.current @@ -0,0 +1,65 @@ +c parameter (NDEF=317) +c parameter (NDEF=315) +C Problems +C H3+ +C OH- +C HS- +C H2- +C CN- +C C2- +C BO- +C CS- +C + parameter (NDEF=316) + character*(SPCHAR) default(NDEF) + SAVE default + data default/ + * 'H' ,'H+', + * 'He','He+','He++','Li','Li+','Li++','Be','Be+','Be++', + * 'B' ,'B+' ,'B++' ,'C' ,'C+' ,'C++' ,'N' ,'N+' ,'N++', + * 'O' ,'O+' ,'O++' ,'F' ,'F+' ,'F++' ,'Ne','Ne+','Ne++', + * 'Na','Na+','Na++','Mg','Mg+','Mg++','Al','Al+','Al++', + * 'Si','Si+','Si++','P' ,'P+' ,'P++' ,'S' ,'S+' ,'S++', + * 'Cl','Cl+','Cl++','Ar','Ar+','Ar++','K' ,'K+' ,'K++', + * 'Ca','Ca+','Ca++','Sc','Sc+','Sc++','Ti','Ti+','Ti++', + * 'V' ,'V+' ,'V++' ,'Cr','Cr+','Cr++','Mn','Mn+','Mn++', + * 'Fe','Fe+','Fe++','Co','Co+','Co++','Ni','Ni+','Ni++', + * 'Cu','Cu+','Cu++','Zn','Zn+','Zn++','Ga','Ga+','Ga++', + * 'Kr','Kr+','Kr++','Rb','Rb+','Rb++','Sr','Sr+','Sr++', + * 'Y' ,'Y+' ,'Y++' ,'Zr','Zr+','Zr++','Nb','Nb+','Nb++', + * 'Ba','Ba+','Ba++','La','La+','La++', + * 'H2','CO','H2O','OH','N2','SiO','HS','H2S','NH','SiH', + * 'CH','H2+','NO','MgH','HCl','SiS','AlOH','NH2','AlH', +c * 'CH','H2+','NO','MgH','HCl','SiS','AlOH', 'AlH', + * 'CN','CO2','SO','TiO','S2','FeH' ,'NH3','HCN','HCO', + * 'O2','CH2','HF','CaH','Al2O','AlO','CH3','SiH2', + * 'MgO','C2','TiO2','VO2','NaH','AlCl','AlF','VO','CS', + * 'MgOH','PO2','CaOH','PH2','C2H','ScO','AlO2H','AlS', + * 'FeO','CrO','CH4','NS','SO2','SiN','OH-','ZrO','NO+', +c * 'FeO','CrO','CH4','NS','SO2','SiN', 'ZrO','NO+', + * 'ZrO2','BO','SiO2','HBO','SiC','YO2','TiS','HBO2', + * 'C2H2','OCS','ZrO+','NaOH', + * 'CaCl','AlOF','YO','NaCl','C2O','CHP','HS-','H2-', +c * 'CaCl','AlOF','YO','NaCl','C2O','CHP', + * 'TiH','PH3','MgS','TiO+','LaO2','Si2','SiH4','BH2', + * 'AlOCl','LaO','C2N','AlBO2','KCl','SiH-','CaF', +c * 'AlOCl','LaO','C2N','AlBO2','KCl', 'CaF', + * 'CaO2H2','KOH','CN-','Al2O2','BaOH','SrOH','BO2', +c * 'CaO2H2','KOH', 'Al2O2','BaOH','SrOH','BO2', + * 'SiF','CH-','C3','C2-','MgO2H2','BeOH','HBS','SiC2', +c * 'SiF','CH-','C3', 'MgO2H2','BeOH','HBS','SiC2', + * 'FeO2H2','CrO2','BeH2O2','BH3','NaCN','BeH2','Si2N', + * 'CaCl2','NaBO2','C3H','OBF','CS2','LiOH','Al2','LiCl', + * 'TiOCl','C2H4','CHCl','TiCl','AlOF2','KBO2','Si2C', + * 'CHF','BO-','AlO2','BaO2H2','OTiF','CS-','C2N2', +c * 'CHF', 'AlO2','BaO2H2','OTiF', 'C2N2', + * 'SrO2H2','ClCN','AlClF','KCN','AlCl2','BaCl2','AlF2', + * 'MgCl2', + * 'FeO-','BO2H2','SiH3Cl','FeCl2','Si3','SiH3F','CH3Cl', + * 'SrCl2','CaF2','TiF2','LiBO2','MgClF','BeBO2','C2HCl', + * 'TiCl2','C4','H3BO3','MgF2','BaClF','BeF2','C2HF', + * 'BeCl2','TiOCl2','ZrCl2','BaF2','BeC2','Be2O','SrF2', + * 'ZrF2','FeF2','P4','SiH2F2','H3O+','C5','TiF3', + * 'TiCl3','ZrCl3','Na2Cl2','Na2O2H2','Be3O3','K2Cl2', + * 'K2O2H2','ZrCl4','Na2C2N2','ZrF4','Li2O2H2', + * 'H-','C-','O-','Si-','Cl-'/ diff --git a/src/eos/eos.f b/src/eos/eos.f index 31a271a..0b174f3 100644 --- a/src/eos/eos.f +++ b/src/eos/eos.f @@ -25,6 +25,8 @@ C integer function eqcount(elemen,spname,ion,nlines,nlist, * ELESIZ) +c integer function eqcount(elemen,spname,ion,nlines,nlist, +c * environment,ELESIZ) INCLUDE 'SIZES.EOS' integer nlines,nlist,ELESIZ @@ -34,12 +36,36 @@ integer function eqcount(elemen,spname,ion,nlines,nlist, character*(SPCHAR) tmplist(SPLSIZ),chname integer ion(nlines),ionmax,ionmaxx real a(IONSIZ) +c character*(*) environment double precision b(IONSIZ) - INCLUDE 'DEFAULT.EOS' + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' C eqcount=0 ionmax=0 ncount=NDEF +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do ispec=1,NDEF_cold +c tmplist(ispec)=default_cold(ispec) +c end do +c ionmax=2 +c ncount=NDEF_cold +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do ispec=1,NDEF_warm +c tmplist(ispec)=default_warm(ispec) +c end do +c ncount=NDEF_warm +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do ispec=1,NDEF_hot +c tmplist(ispec)=default_hot(ispec) +c end do +c ncount=NDEF_hot +c else +c do ispec=1,NDEF_cool +c tmplist(ispec)=default_cool(ispec) +c end do +c ncount=NDEF_cool +c end if C C Associate each species in SPNAME with an entry in SPLIST. If SPNAME C contains a new species not in SPLIST, then add that new species at @@ -48,9 +74,12 @@ integer function eqcount(elemen,spname,ion,nlines,nlist, if(nlines.gt.0) then do 6 ilin=1,nlines call mbuild(spname(ilin),ion(ilin)-1,chname) +c write(*,*) ncount,ilin,ionmax,spname(ilin),chname do ispec=1,ncount if(tmplist(ispec).eq.chname) goto 6 end do +c write(*,*) ncount,ilin,chname,ionmax,spname(ilin),ion(ilin) +c stop C C Look for atomic species. Negative ions (e.g. H-) are treated as molecules C @@ -69,6 +98,7 @@ integer function eqcount(elemen,spname,ion,nlines,nlist, end do if(iel.lt.1) then eqcount=1 +c return write(*,*) 'eqcount: Wrong species: ',spname(ilin) stop end if @@ -149,11 +179,14 @@ integer function eqcount(elemen,spname,ion,nlines,nlist, C integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, & nlines,nlist,SPLDIM,ELESIZ) +c integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, +c & nlines,nlist,environment,SPLDIM,ELESIZ) INCLUDE 'SIZES.EOS' integer nlines,nlist,SPLDIM,ELESIZ character*(SPCHAR) spname(nlines),splist(SPLDIM) character*(3) elemen(ELESIZ) +c character*(*) environment character*2 tmp integer ion(nlines),spindx(nlines),ionmax,ionmaxx dimension abund(ELESIZ) @@ -170,7 +203,8 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, C integer splmax character*(SPCHAR) chname - INCLUDE 'DEFAULT.EOS' + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' C C Determine maximum allowed number of species, based on sizes of arrays C defined locally (using SPLSIZ) and passed by argument (using spldim). @@ -191,9 +225,31 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, splist(jdef)=default(jdef) end do nlist=NDEF -C -C Copy the default list and check if we have enough space first -C +cC +cC Copy the default list and check if we have enough space first +cC +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do jdef=1,NDEF_cold +c splist(jdef)=default_cold(jdef) +c end do +c ionmax=2 +c nlist=NDEF_cold+idef +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do jdef=1,NDEF_warm +c splist(jdef)=default_warm(jdef) +c end do +c nlist=NDEF_warm+idef +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do jdef=1,NDEF_hot +c splist(jdef)=default_hot(jdef) +c end do +c nlist=NDEF_hot+idef +c else +c do jdef=1,NDEF_cool +c splist(jdef)=default_cool(jdef) +c end do +c nlist=NDEF_cool +c end if idef=nlist if(nlist.ge.splmax) goto 900 C @@ -240,11 +296,21 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, write(*,40) ielem,abund(ielem) 40 format('eqlist: bad abundance for element',i3,':',1pe13.4) write(*,*) (abund(ispec),ispec=1,99) +c stop eqlist=5 return endif absum=absum+abund(ielem) end do +c do ielem=1,ELESIZ +c abund(ielem)=abund(ielem)/absum +c end do +c if(abs(absum-1.0).gt.1.0e-3) then +c write(*,70) absum +c 70 format('eqlist: warning! abundances are not normalized:' +c & ,1pe13.5) +c endif + C C Associate each species in SPNAME with an entry in SPLIST. If SPNAME C contains a new species not in SPLIST, then add that new species at @@ -277,6 +343,8 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, if(tmp.eq.elemen(i)(1:2)) iel=i end do if(iel.lt.1) then +c write(*,*) 'eqlist: Wrong species: "'//spname(ilin)//'"' +c stop eqlist=1 return end if @@ -298,6 +366,7 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, inew=inew+1 end do else +c write(*,*) 'Molecule: '//chname,inew if(inew.gt.splmax) goto 900 splist(inew)=chname spindx(ilin)=inew @@ -311,6 +380,9 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, C do ispec=1,nlist-1 if(splist(ispec).eq.'e-') then +c write(*,*) 'eqlist: "e-" may only occur at the end of the' +c & // ' species list (SPLIST).' +c stop eqlist=4 return endif @@ -326,16 +398,42 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, C of these species in SPLIST for later use. Code is optimized for C the case where H and He both occur early in SPLIST list. C +c ih1=-1 +c do 200 ispec=1,nlist +c if(splist(ispec).eq.'H') then +c ih1=ispec +c goto 210 +c endif +c 200 continue +c write(*,*) 'eqlist: "H" must be in species list (SPLIST)' +c stop +c 210 ihe1=-1 +c do 220 ispec=1,nlist +c if(splist(ispec).eq.'He') then +c ihe1=ispec +c goto 230 +c endif +c 220 continue +c write(*,*) 'eqlist: "He" must be in species list (SPLIST)' +c stop +c 230 continue C C Sort the list C call sort2(nlist,splist,nlines,spindx,elemen,ELESIZ) +c do 250 ispec=1,nlist +c 250 write(*,*) ispec,' "',splist(ispec),'"' +c stop +C eqlist=0 return C C Error handlers. C 900 continue +c write(*,905) spldim,splsiz +c 905 format('eqlist: species list (SPLIST) not long enough:',2i5) +c stop eqlist=2 c return @@ -438,10 +536,10 @@ integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, C corresponding species. C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the C corresponding species. -C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants (and continuous opacities?). -C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants (and continuous opacities?). +cC H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, +cC used in computing damping constants (and continuous opacities?). +cC HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, +cC used in computing damping constants (and continuous opacities?). C XNe [real scalar] number density of free electrons per cm^3 as C computed by the EQSTAT. For MODE>=10 XNe is simply the input Pelec/kT. C XNa [real scalar] number density of all particles except for free @@ -478,6 +576,10 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C C Call equation of state solver. C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) TOL=1.E-6 TOL1=1.E-3 Pgas=Pg @@ -572,6 +674,21 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C C Ignore molecules C +c Ntotal=0 +c ratiom=0.d0 +c dummy1=1.d0 +c dummy2=1.d0 +c do iel=1,Nelm +c Ntotal=Ntotal+Natm(iel) +c awt(ispec)=awt(ispec)+Natm(iel)*amass(Anum(iel)) +c ratiom=ratiom+Natm(iel)*log10(amass(Anum(iel))) +c enddo +c CALL MOLCON(splist(ispec),temp,Ntotal,ratiom,dummy1, +c & dummy2,part,pion,BARKLEM) +c poti(ispec)=pion +c atwght(ispec)=awt(ispec) +c pfunc(ispec)=part +c xfract(ispec)=0. if(poti(ispec).lt.0.) then poti(ispec)=100. atwght(ispec)=10. @@ -579,6 +696,19 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, pfunc(ispec)=1. xfract(ispec)=1.e-30 endif +c if(Temp.gt.7950.) then +c write(*,*) ispec,temp,splist(ispec), +c * xfract(ispec)*pfunc(ispec),pfunc(ispec),poti(ispec) +c endif +c xfract(1)=7.841741E17 +c xfract(3)=6.737E11 +c pfunc(3)=1. +c xfract(152)=2.66e14 +c pfunc(152)=125.6 +c xfract(153)=6.85d11 +c pfunc(153)=949.2 +c xfract(169)=1.67d8 +c pfunc(169)=15817. 2 continue C C Electrons @@ -597,6 +727,8 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C Cold gas C niter=0 +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) C C Initioal guess for Pelec C @@ -615,6 +747,17 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, Pe_old=Pelec endif Pg_old=Pg +c IF(mode.ge.10) then +c if(temp.gt.4000.) then +c xne_old=xnatom*0.1 +c else if(temp.gt.2000.) then +c xne_old=xnatom*0.01 +c else +c xne_old=xnatom*0.001 +c endif +c else +c xne_old=xnelec +c endif C C Solve the molecular/ionization equilibrium using partial pressures (GAS) C when Pelec is not vanishingly small and log of partial pressures (lnGAS) @@ -649,6 +792,7 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C The effect of screening is small but it is there and thus outer loop is C required to reach self-consistency. C +c IF(mode.lt.10.and. IF( * (abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1)) THEN @@ -656,6 +800,20 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, Pg_old=Pg GOTO 3 END IF +c write(*,*) Temp,splist(169),xnpf(169),pfunc(169),poti(169) +c if(Temp.gt.7950.) then +c do ispec=1,nlist-1 +c write(*,*) ispec,temp,splist(ispec),xnpf(ispec), +c * pfunc(ispec),poti(ispec) +c enddo +c endif +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho C C Fill the return arrays. C @@ -668,6 +826,7 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C MODE=1, Return number densities C do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) xfract(ispec)=xnpf(ispec) end do xfract(nlist)=xne @@ -694,6 +853,7 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, C do ispec=1,nlist-1 xfract(ispec)=xnpf(ispec)/pfunc(ispec) +c write(*,*) ispec,SPLIST(ispec),xnpf(ispec),pfunc(ispec) end do xfract(nlist)=xne endif @@ -814,6 +974,7 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, integer mode,ELESIZ,niter integer nlines,nlist real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho,xntot +c real xnatom,xnelec,xne_old,xna_old real Pg_old,Pe_old,rho_new character*(SPCHAR) splist(nlist) character*(3) elemen(ELESIZ) @@ -835,6 +996,10 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, C C Call equation of state solver. C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) TOL=1.E-5 TOL1=1.E-3 Pelec=Pe @@ -890,10 +1055,37 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, C If the total number of particles derived from the density and the Nelect C are significantly discrepant recompute Pgas and iterate C + if(abs((xntot-xna) / xntot) .gt. TOL) then Pgas = Pgas + (xntot-xna)*tk goto 1 endif + +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< +c niter=0 +c xna=xntot*0.5 +c 1 niter=niter+1 +c Pgas=xna*Tk +c Pg=Pgas +cC +cC Get number density of free electrons +cC +c call Nelect(temp,Pgas,abund,amass,ELESIZ, +c * xna,xne,wtmol) +c if(mode.ge.10) then +c Pelec=xne*Tk +c else +c xne=Pelec/Tk +c endif +cC +cC If the total number of particles derived from the density and the Nelect +cC are significantly discrepant scale xna and iterate +cC +c if(abs(xna+xne-xntot)/(xna+xne).gt.TOL) then +c xna=xna*xntot/(xna+xne) +c go to 1 +c endif +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< C C We found consistent values of Pgas and Pelec. Proceed with the EOS. C @@ -982,6 +1174,8 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, Pg_old=rho/sum niter=0 3 continue +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) if(temp.gt.4000.) then Pe_old=Pg_old*0.1 else if(temp.gt.2000.) then @@ -1004,6 +1198,8 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, niter=niter+iter IF(niter.ge.MAXITER) THEN Pelec=xne*Tk +c WRITE(*,*) 'T,Pgas,Pnew,Pelec,Pe_in,Pe_out,NITER=', +c * Temp,Pgas,Pg,Pe,Pe_old,Pelec,niter,FAILED IF(niter.gt.MAXITER*20) STOP END IF C @@ -1026,6 +1222,17 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, endif Pg=Pgas Pe=xne*Tk +c write(*,*) 'T, P', Temp, Pg +c do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec) +c enddo +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho C C Fill return arrays. C @@ -1038,6 +1245,7 @@ subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, C MODE=1, Return number densities C do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) xfract(ispec)=xnpf(ispec) end do xfract(nlist)=xne @@ -1086,9 +1294,9 @@ function llength(name,elemen,ELESIZ) C call mparse(elemen,name,nel,charge,iel,nat,ELESIZ) llength=0 - do 1 i=1,nel - llength=llength+iel(i)*10+10000*nat(i) - 1 continue + do i=1,nel + llength=llength+iel(i)*10+10000*nat(i) + end do if(charge.gt.0) then llength=llength+charge else if(charge.lt.0) then @@ -1140,6 +1348,7 @@ SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, C INTEGER ELESIZ REAL T,P,XNE,XNA,WTMOLE +c REAL T,P,XNE,XNA,H1FRC,HE1FRC,WTMOLE REAL ABUND(ELESIZ),AMASS(ELESIZ) DOUBLE PRECISION kBol,amu @@ -1168,6 +1377,8 @@ SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, C Get the number of electrons contributed by all ions of atom IEL C CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,2) +c IF(IEL.EQ.1) H1FRC =FRACT(1) +c IF(IEL.EQ.2) HE1FRC=FRACT(1) DO 1 ION=1,MIN(MAXION,IEL+1) X=X+FRACT(ION)*(ION-1) 1 CONTINUE @@ -1177,12 +1388,14 @@ SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, ERROR=ABS((XE-XNENEW)/XNENEW) XE=XNENEW XA=XNTOT-XE +c write(*,'('' T,XNE,XNA,ERROR='',F8.1,3E14.6)') T,XNE,XNA,ERROR IF(ERROR.LT.1.D-5) THEN X=0.D0 DO 3 IEL=1,99 X=X+ABUND(IEL)*AMASS(IEL) 3 CONTINUE WTMOLE=X*amu +c WTMOLE=(X-XE*5.4857990943D-4)*amu RETURN END IF 4 CONTINUE @@ -1231,19 +1444,21 @@ subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) imin=j name2=list1(imin) l2=llength(name2,elemen,ELESIZ) +c if(list1(list2(4)).eq.'e-') write(*,*) 'A',name1,name2, +c * imin,list1(imin),(list2(k),k=1,nlines) else if(name1.eq.name2) then c c Found more than one candidate: kill the latter and update the index vector c - do 3 k=j,nlist-1 - list1(k)=list1(k+1) - 3 continue + do k=j,nlist-1 + list1(k)=list1(k+1) + end do nlist=nlist-1 if(nlines.gt.0) then - do 4 k=1,nlines - if(list2(k).eq.j) list2(k)=imin - if(list2(k).gt.j) list2(k)=list2(k)-1 - 4 continue + do k=1,nlines + if(list2(k).eq.j) list2(k)=imin + if(list2(k).gt.j) list2(k)=list2(k)-1 + end do endif end if go to 2 @@ -1252,6 +1467,8 @@ subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) c Put entries in the correct order and update the index vector c name=list1(i) +c if(list1(list2(4)).eq.'e-') write(*,*) 'C',name, +c * list1(imin),imin,list1(imin),(list2(k),k=1,nlines) list1(i)=list1(imin) list1(imin)=name if(nlines.gt.0) then @@ -1346,6 +1563,8 @@ subroutine mbuild(spname,icharge,chname) * spname,icharge stop endif +C +c write(*,*) icharge,'"',chname,'"' return end @@ -1383,6 +1602,7 @@ SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) C C Set pointer I1 to beginning of first atom name. C +c write(*,*) LEN(ELEMEN(1)) CHARGE=0 I1=1 C @@ -1410,6 +1630,7 @@ SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) C C Fall through to here if atom name was not in ELEMEN list. C +c WRITE(*,*) 'Unknown element: ',SPNAME,i1,i2,' ',SPNAME(i1:i2) WRITE(*,*) 'Unknown element: ',SPNAME(I1:I2),' "',SPNAME(1:I2),'"' STOP C @@ -1448,10 +1669,10 @@ SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) ENDIF IF(SPNAME(I1:I1).EQ.'+') THEN CHARGE=1 - DO 3 IONN=1,IONSIZ-1 - IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN - CHARGE=CHARGE+1 - 3 CONTINUE + DO IONN=1,IONSIZ-1 + IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN + CHARGE=CHARGE+1 + END DO END IF C C Fall through if we didn't just find a charge state and return. Loop @@ -1524,7 +1745,13 @@ SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN INTEGER NELM,NCHG,ANUM(4),NATM(4) INTEGER I,J,K,NP,ISPEC,IELM +c INTEGER IPIV(ELEDIM+1),IWORK(ELEDIM+1), +c * INFO,REPEAT,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ, +c * IIH2,IICO,IIH2O,NGIT DOUBLE PRECISION RATIOM,QPRD +c DOUBLE PRECISION RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, +c * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, +c * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT LOGICAL BARKLEM @@ -1544,6 +1771,8 @@ SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE XNELEC=XNATOM*0.01 END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP C C Calculate equilibrium constants for each species in list (except 'e-'). C @@ -1614,13 +1843,13 @@ SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE QPRD=-NCHG*LOG10(2.0) ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG C C Now get the molecular constants from MOLCON. @@ -1698,10 +1927,10 @@ SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C NEL(ISPEC)=NELM NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO C C Go back for next species. C @@ -1711,13 +1940,13 @@ SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C PNOTE is the partial pressure due to everything except electrons. C XNA is the number density of everything except electrons. C - DO 5 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - PFUNC(ISPEC)=PART(ISPEC) - ELSE - PFUNC(ISPEC)=1. - END IF - 5 CONTINUE + DO ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + PFUNC(ISPEC)=PART(ISPEC) + ELSE + PFUNC(ISPEC)=1. + END IF + END DO PFUNC(NLIST)=1.0 C RETURN @@ -1762,6 +1991,10 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, * FAILED) +c SUBROUTINE GAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) IMPLICIT NONE INCLUDE 'SIZES.EOS' @@ -1800,6 +2033,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT +c DOUBLE PRECISION PZS,COMPZ DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) @@ -1808,6 +2042,11 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, INTEGER JDAMAX EXTERNAL JDAMAX,myDASUM,myDGESVX,xDCOPY +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + C C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to C adjust the initial neutral atomic partial pressures used in the linear @@ -1815,12 +2054,13 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C neutral, but at low electron pressures, this is a poor assumption for C species with low ionization potentials. C - DO 1 I=1,ELEDIM - RNF(I)=1.0D0 - 1 CONTINUE + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO C C Total gas and electron pressure C +c T=MAX(1200.,TEMP) T=TEMP PG=Pgas PE=Pelec @@ -1834,6 +2074,8 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE XNELEC=XNATOM*0.01 END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP C C Calculate equilibrium constants for each species in list (except 'e-'). C @@ -1845,6 +2087,12 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IIH2O=0 JATOM=0 NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +c write(*,*) 'NLIST=',NLIST,splist(17) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do 4 ISPEC=17,17 DO 4 ISPEC=1,NLIST-1 PP0(ISPEC)=0.D0 CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) @@ -1880,8 +2128,11 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT POTION(ISPEC)=POTI(NCHG+1) KT(ISPEC)=1.0 ELSE IF(NCHG.LT.0) THEN @@ -1920,32 +2171,54 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE QPRD=-NCHG*LOG10(2.0) ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG C C Now get the molecular constants from MOLCON. C CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, & KT(ISPEC),PART(ISPEC),PION,BARKLEM) +c if(SPLIST(ISPEC).eq.'TiO')write(*,*) TEMP,KT(ISPEC),PART(ISPEC) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c & RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c enddo +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C C Finally, record the charge state of the molecule. C IT(ISPEC)=1.D0 +c write(*,*) ISPEC,SPLIST(ISPEC) IF(NCHG.GT.0.AND.BARKLEM) THEN C C The first option was used with Sauval & Tatum constants. C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive C molecular ions. C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- C C Positively charged molecules (single charge only!) C @@ -2010,19 +2283,42 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C NEL(ISPEC)=NELM NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO C C Go back for next species. C +c write(*,'(f10.2,I4,A12,4E15.4)') T,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC), +c * KT(ISPEC),IT(ISPEC),KT(ISPEC)/MAX(IT(ISPEC),1.D-30) 4 CONTINUE +c write(*,*) 'GAS completed',TEMP,KBOL,Pgas,Pelec,NLIST +c stop +c return +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! NEQ=JATOM+1 C================================== C== End of species list parsing. == C================================== C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) C================================================================ C== UPDATE MAIN ARRAYS == C================================================================ @@ -2055,6 +2351,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE PHyd=(PG-PE)*ABUND(1) ENDIF +c IF(PHyd.GT.0.) P(1)=PHyd c c Make an initial guess at the balance between C, O, CO, and H2O. c Constraints: @@ -2076,13 +2373,39 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IF(IICO.GT.0) THEN BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR ELSE +c P(6)=PTOTC +c P(8)=PTOTO ENDIF ELSE +c P(6)=PTOTC +c P(8)=PTOTO ENDIF +c IF(P(6).LE.0.) P(6)=PTOTC +c IF(P(8).LE.0.) P(8)=PTOTO PE0=PE NAMEMX=BLANK DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c write(*,*) SPLIST(1),P(1),SPLIST(IIH2),P(IIH2), +c * SPLIST(IIH2+1),P(IIH2+1), +c * SPLIST(IIH2+2),P(IIH2+2) +c DO 6 J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c 6 CONTINUE +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c enddo +c write(*,*) JATOM+1,PE,'e-' +c stop C================================================================ C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == @@ -2126,6 +2449,9 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IDIR=0 9 CALL EOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + +c write(*,*) 'Pe,SCALE,B(1),Pg=',PE,SCALE,B(1),PG,NGIT + IF(B(1).GT.1.D2) THEN IF(IDIR.NE.-1) THEN SCALE=SQRT(SCALE) @@ -2165,31 +2491,32 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, KK=MIN(30,NEQ-1) WRITE(*,201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' 201 FORMAT(4x,31(1x,a3,2x)) - DO 21 I=1,KK-1 - DO 20 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - 20 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,202) NAMET,(AL(J),J=1,KK+1) - 21 CONTINUE - DO 22 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - 22 CONTINUE + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) NAMET='e-' WRITE(*,202) NAMET,(AL(J),J=1,KK+1) 202 FORMAT(A2,31F6.1) WRITE(*,'(/)') +c stop END IF C C Save a copy of the RHS for future step refinement C - DO 23 I=1,NEQ - RHS(I)=B(I) - 23 CONTINUE + DO I=1,NEQ + RHS(I)=B(I) + END DO RHSTOT=myDASUM(NEQ,RHS,1) C C Solve linear system for corrections @@ -2199,13 +2526,25 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, c c Using LAPACK routine c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, * WORK,IWORK,INFO) +c write(4) (BB(i),i=1,NEQ) +c stop CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c END DO c c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +c close(4) +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) IF(INFO.NE.0) THEN IF(REPEAT.LT.2) THEN DO J=1,NEQ-1 @@ -2225,10 +2564,19 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=', * XNELEC WRITE(*,*) ' INFO=',INFO,' Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c STOP CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV, * EQUED,RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND, * FERR,BERR,WORK,IWORK,INFO) CALL xDCOPY(NEQ,BB,1,B,1) +c DO J=1,NEQ +c B(J)=BB(J) +c END DO PTOT=0.D0 DO J=1,NEQ-1 PTOT=PTOT+P(J) @@ -2238,6 +2586,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, END IF REPEAT=0 +c C================================================================= C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == @@ -2260,6 +2609,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C Under-relaxation factor C FACTOR=0.2D0/(DELMAX+0.2D0) +c FACTOR=1.D0 C C Apply corrections C @@ -2272,6 +2622,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C PNEW=P(K)-B(K)*FACTOR IF(PNEW.LT.0.D0) PNEW=MIN(MIN(P(K),ABS(PNEW)),PG) +c IF(PNEW.LT.0.D0) PNEW=ABS(PNEW) DP=PNEW-P(K) IF(ABS(DP).GT.1.D-15) DP=DP*MIN(1.D0,0.4D0*P(K)/ABS(DP)) P(K)=PNEW @@ -2283,8 +2634,11 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, END IF 32 CONTINUE +c PENEW=BBB(NEQ) PENEW=PE-B(NEQ)*FACTOR +c write(*,*) NEQ,PE,PENEW,B(NEQ),NGIT IF(PENEW.LT.0.D0) PENEW=MIN(PE,ABS(PENEW)) +c IF(PENEW.LT.0.D0) PENEW=ABS(PENEW) DPE=PENEW-PE IF(ABS(DPE).GT.1.D-15) DPE=DPE*MIN(1.D0,0.4D0*PE/ABS(DPE)) PE=PENEW @@ -2298,6 +2652,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C================================================================ PTOT=PE PQ=0.0D0 +c write(*,*) 0,'e-',PE,PTOT,PG,NGIT DO ISPEC=1,NLIST-1 NELT=NEL(ISPEC) NQ=NCH(ISPEC) @@ -2307,12 +2662,18 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, J=INDZAT(ZAT(I,ISPEC)) PF=PF+LOG(MAX(P(J),1.D-115))*NAT(I,ISPEC) ENDDO +c PENQ=1.0D0 +c IF(PE.GT.0.0D0.AND.NQ.NE.0) PENQ=PE**NQ +c PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF PP(ISPEC)=EXP(PF) PTOT=PTOT+PP(ISPEC) PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG ENDDO +c stop DPTOT=DABS(PTOT-PG)/PG DPQ=DABS(PE-PQ)/PG +c write(*,*) PG,PTOT,DELMAX,DPTOT,DPQ,FACTOR IF(PRINT) THEN WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), * PTOT/TEMP/KBOL,DPTOT,PE/TEMP/KBOL,DPQ @@ -2387,6 +2748,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, 35 CONTINUE WRITE(*,206) NSP1,ENAME,PE0,PE WRITE(*,*) JDAMAX(NLIST-1,PP,1),SPLIST(JDAMAX(NLIST-1,PP,1)) +c stop END IF C C Fill up the output array and set up flags @@ -2397,6 +2759,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DO 36 ISPEC=1,NLIST-1 IF(PART(ISPEC).GT.0.) THEN IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) ELSE XNPF(ISPEC)=0.0 @@ -2407,12 +2770,17 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, PFUNC(ISPEC)=1. END IF PNOTE=PNOTE+PP(ISPEC) +c write(*,*) ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) 36 CONTINUE +c write(*,*) 'e-',XNE +c stop XNPF(NLIST)=XNE PFUNC(NLIST)=1.0 XTOTAL=PD/(KBOL*TEMP) XNA=PNOTE/(KBOL*TEMP) Pgnew=PTOT +C RETURN END @@ -2455,6 +2823,10 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, * FAILED) +c SUBROUTINE lnGAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) IMPLICIT NONE INCLUDE 'SIZES.EOS' @@ -2487,6 +2859,8 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PARTN +c DOUBLE PRECISION AT,BT,PN,DPF(4),CRATIO,BBB(ELEDIM+1), +c * PENQ,DPP,DPPE DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), * INFO,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, @@ -2494,7 +2868,11 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0,PTOTH, * PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT,RENORM +c DOUBLE PRECISION DUMMY,SCOLD,RHS0,RHS1,RHS2 + +c DOUBLE PRECISION BOLD(ELEDIM+1),S(ELEDIM+1),GAMMA,BNORM,BOLDN DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) +c DOUBLE PRECISION ROWCND,COLCND,AMX DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) CHARACTER*1 EQUED LOGICAL BARKLEM @@ -2503,9 +2881,19 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, INTEGER NFIELDS PARAMETER (NFIELDS=40) CHARACTER*(*) FORMAT201,FORMAT202 +c CHARACTER*(*) AFIELDS +c PARAMETER (AFIELDS=CHAR(NFIELDS/10+ICHAR('0'))// +c * CHAR(MOD(NFIELDS,10)+ICHAR('0'))) +c PARAMETER (FORMAT201='(4x,'//AFIELDS//'(1X,A3,2X))') +c PARAMETER (FORMAT202='(A2,'//AFIELDS//'F6.1)') PARAMETER (FORMAT201='(4x,48(1X,A3,2X))') PARAMETER (FORMAT202='(A2,48F6.1)') +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + C C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to C adjust the initial neutral atomic partial pressures used in the linear @@ -2513,12 +2901,13 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C neutral, but at low electron pressures, this is a poor assumption for C species with low ionization potentials. C - DO 1 I=1,ELEDIM - RNF(I)=1.0D0 - 1 CONTINUE + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO C C Total gas and electron pressure C +c T=MAX(1200.,TEMP) T=TEMP PG=Pgas PE=Pelec @@ -2532,9 +2921,12 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE XNELEC=XNATOM*0.01 END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP C C Calculate equilibrium constants for each species in list (except 'e-'). C +c PRINT=.TRUE. PRINT=.FALSE. PION=0 IIH2=0 @@ -2542,9 +2934,15 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IIH2O=0 JATOM=0 NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! DO 4 ISPEC=1,NLIST-1 PP0(ISPEC)=0.D0 CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) +c write(*,*) ISPEC,'"'//SPLIST(ISPEC)//'"',NELM,NCHG, +c * ANUM,NATM,ELESIZ IF(NCHG.EQ.0) NP=ISPEC IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN C @@ -2577,8 +2975,11 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT POTION(ISPEC)=POTI(NCHG+1) KT(ISPEC)=1.0 ELSE IF(NCHG.LT.0) THEN @@ -2617,22 +3018,32 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE QPRD=-NCHG*LOG10(2.0) ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC +c if(splist(ispec).eq.'N2')write(*,*) +c * anum(ielm),(fract(i),i=1,2) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG C C Now get the molecular constants from MOLCON. C CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, * KT(ISPEC),PART(ISPEC),PION,BARKLEM) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c * RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c END DO +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C C Finally, record the charge state of the molecule. C @@ -2643,6 +3054,18 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive C molecular ions. C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- C C Positively charged molecules (single charge only!) C @@ -2707,20 +3130,52 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C NEL(ISPEC)=NELM NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) +c if(ANUM(IELM).eq.6.or.ANUM(IELM).eq.8) then +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c endif + NAT(IELM,ISPEC)=NATM(IELM) + END DO C C Go back for next species. C +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c IT(ISPEC)=MIN(MAX(1.D-250,IT(ISPEC)),1.D250) +c KT(ISPEC)=MIN(MAX(1.D-250,KT(ISPEC)),1.D250) +c write(*,'(f10.2,I4,A12,4E13.4)') TEMP,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC),KT(ISPEC),IT(ISPEC) +c * ,KT(ISPEC)/MAX(IT(ISPEC),1.D-150) 4 CONTINUE +c RENORM=LOG(SQRT(myDASUM(NLIST-1,KT,1))) +c write(*,*) RENORM +c DO ISPEC=1,NLIST-1 +c KT(ISPEC)=LOG(KT(ISPEC))+RENORM*NTOT(ISPEC) +c END DO + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! NEQ=JATOM+1 C================================== C== End of species list parsing. == C================================== C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p,7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) C================================================================ C== UPDATE MAIN ARRAYS == C================================================================ @@ -2735,11 +3190,11 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, c guess for carbon, which has unaccounted for losses into CO. Late in the c convergence process, nitrogen becomes the dominant source of error. c - DO 5 J=1,JATOM - P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) - ISPEC=INDSP(J) - PP0(ISPEC)=P(J) - 5 CONTINUE + DO J=1,JATOM + P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) + ISPEC=INDSP(J) + PP0(ISPEC)=P(J) + END DO c c Make an initial guess at the balance between H and H2. c Assumes pressures of species other than H, H2, He, and Ne are negligible. @@ -2753,6 +3208,7 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, ELSE PHyd=(PG-PE)*ABUND(1) END IF +c IF(PHyd.GT.0.0.AND.PHyd.LT.Pgas-Pelec) P(1)=PHyd c c Make an initial guess at the balance between C, O, CO, and H2O. c Constraints: @@ -2774,11 +3230,36 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IF(IICO.GT.0) THEN BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR + ELSE +c P(6)=PTOTC +c P(8)=PTOTO END IF + ELSE +c P(6)=PTOTC +c P(8)=PTOTO END IF +c IF(P(6).LE.0.0.OR.P(6).GT.0.1*P(1)) P(6)=PTOTC +c IF(P(8).LE.0.0.OR.P(8).GT.0.1*P(1)) P(8)=PTOTO PE0=PE NAMEMX=BLANK DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c DO J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c END DO +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c END DO +c write(*,*) JATOM+1,PE,'e-' +c stop C================================================================ C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == @@ -2804,14 +3285,19 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, FACTOR=1.D0 NGIT=0 RHSTOT=1.D99 +c goto 2222 C C Top of loop in which linearized equations are solved recursively. C KMAX=1 +c PG=PG+myDASUM(NEQ-1,P)*(RENORM-1) DO J=1,NEQ-1 +c P(J)=LOG(P(J))+RENORM P(J)=LOG(P(J)) END DO PE=LOG(MAX(PE,1.D-150)) +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ REPEAT=0 7 IF(NGIT.GE.MAXIT) THEN WRITE(*,208) @@ -2823,11 +3309,39 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, NGIT=NGIT+1 P(NEQ)=PE +c do J=1,NEQ +c p(J)=exp(p(j)) +c enddo +c write(*,*) (P(J),J=1,NEQ) +c CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c do j=1,NEQ +c SCALE=P(J) +c P(J)=P(J)+0.1d0 +c CALL lnEOSFCN(NEQ,P,BB,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) J,SCALE +c write(*,'(40e10.3)')(a(i,j)-(bb(i)-b(i))/0.1d0 +c * ,i=1,40) +c write(*,'(40e10.3)')(a(i,j),i=1,40) +c write(*,'(40e10.3)')((bb(i)-b(i))/0.1d0,i=1,40) +c write(*,'(40e10.3)')(bb(i),i=1,40) +c P(J)=SCALE +c enddo +c stop + SCALE=10.D0 IDIR=0 +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG 9 CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, * IATOM,INDSP,NAT,ZAT,NTOT, * NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) SCALE,B(1),PG IF(B(1).GT.0.001D0*PG) THEN IF(IDIR.NE.-1) THEN SCALE=SQRT(SCALE) @@ -2856,9 +3370,57 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, GOTO 9 END IF +c IF(B(1).GT.0.02D0*PG) THEN +c IF(IDIR.NE.1) THEN +c SCALE=SQRT(SCALE) +c IDIR=1 +c END IF +cC +cC Neutral atomic pressures are too high. Scale them down until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c write(*,*) ISPEC,SPLIST(ISPEC),J,NCH(ISPEC) +c KT(ISPEC)=KT(ISPEC)*SCALE**J +c IT(ISPEC)=IT(ISPEC)*SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c ELSE IF(B(1).LT.-0.02D0*PG) THEN +c IF(IDIR.NE.-1) THEN +c SCALE=SQRT(SCALE) +c IDIR=-1 +c END IF +cC +cC Neutral atomic pressures are too low. Scale them up until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c KT(ISPEC)=KT(ISPEC)/SCALE**J +c IT(ISPEC)=IT(ISPEC)/SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c END IF + +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, * IATOM,INDSP,NAT,ZAT,NTOT, * NEL,IAT,INDZAT,ABUND,KT,IT) +c DO I=1,NEQ-1 +c WRITE(*,FORMAT202) SPLIST(INDSP(I)),(A(I,J),J=1,NEQ-1),B(I) +c END DO +c stop +C C================================================================ C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == C================================================================ @@ -2867,30 +3429,31 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5/) KK=MIN(NFIELDS,NEQ-1) WRITE(*,FORMAT201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' - DO 21 I=1,KK-1 - DO 20 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - 20 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) - 21 CONTINUE - DO 22 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - 22 CONTINUE + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) NAMET='e-' WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) WRITE(*,'(/)') END IF +c stop C C Save a copy of the RHS for future step refinement C - DO 23 I=1,NEQ - RHS(I)=B(I) - 23 CONTINUE + DO I=1,NEQ + RHS(I)=B(I) + END DO RHSTOT=myDASUM(NEQ,RHS,1) C C Solve linear system for corrections @@ -2900,13 +3463,23 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, c c Using LAPACK routine c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, * WORK,IWORK,INFO) +c stop CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c ENDDO +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) c c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) IF(INFO.NE.0) THEN IF(REPEAT.LT.2) THEN DO J=1,NEQ-1 @@ -2940,9 +3513,48 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, close(4) WRITE(*,*) ' Matrix and the RHS were dumped to file dump.bin' STOP +c CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, +c * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, +c * WORK,IWORK,INFO) +c CALL xDCOPY(NEQ-1,BB,1,B,1) +cc DO I=1,NEQ +cc B(I)=BB(I) +cc END DO +c PTOT=0.D0 +c DO J=1,NEQ-1 +c PTOT=PTOT+exp(P(J)-B(J)) +c END DO +c PE=MAX(PG-PTOT,1.D-20) +c Pe=log(Pe) END IF END IF REPEAT=0 +c IF(INFO.NE.0) THEN +c WRITE(*,*) 'lnEOS: LINEQ failed to solved for corrections to' +c WRITE(*,*) ' the partial pressures. Matrix is degenerate' +c WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC +c WRITE(*,*) ' Pg=',PG,', INFO=',INFO, +c * ', Element: ',SPLIST(INDSP(INFO)), +c * ', Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c IF(PRINT) THEN +cc close(4) +c STOP +c END IF +cc DO J=1,NEQ +cc P(J)=MAX(P(J)+0.1D0,-115.d0) +cc write(*,*) J,P(J),B(J),B(J)*FACTOR +cc END DO +c write(*,*) P(INFO),B(INFO),B(INFO)*FACTOR +c P(INFO)=MAX(P(INFO)+0.1D0,-115.d0) +c PRINT=.TRUE. +c GO TO 9 +c END IF +c C================================================================= C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == @@ -2951,20 +3563,26 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DELMAX=-200.0D0 KMAX=1 DO K=1,JATOM +c write(*,*) K,P(K),B(K) ISPEC=INDSP(K) +c DP=ABS(P(K)) DELP=ABS(B(K)) +c IF(DP.GT.1.D-10) DELP=DELP/DP IF(DELP.GT.DELMAX) THEN NAMEMX=SPLIST(ISPEC) DELMAX=DELP KMAX=K END IF END DO +c DPE=ABS(P(NEQ)) DELPE=ABS(B(NEQ)) +c IF(DPE.GT.1.D-10) DELPE=DELPE/DPE IF(DELPE.GT.DELMAX) THEN NAMEMX=ENAME DELMAX=DELPE KMAX=NEQ END IF +c write(*,*) KMAX,EXP(P(KMAX)),EXP(B(KMAX)),P(KMAX),B(KMAX) C C Under-relaxation factor C @@ -2974,10 +3592,12 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C Apply corrections C DP=B(K)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) PNEW=P(K)-DP P(K)=MAX(PNEW,-115.D0) END DO DP=B(NEQ)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) PENEW=PE-DP PE=MAX(PENEW,-115.D0) C================================================================ @@ -2996,14 +3616,18 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, PP(ISPEC)=EXP(PF) PTOT=PTOT+PP(ISPEC) PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) END DO +c stop DPTOT=DABS(PTOT-PG)/PG DPQ=DABS(EXP(PE)-PQ)/PG +c write(*,*) DELMAX,DPTOT,DPQ IF(PRINT) THEN WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), * PTOT/TEMP/KBOL,DPTOT,EXP(PE)/TEMP/KBOL,DPQ,FACTOR 203 FORMAT(I10,2X,A8,1P,9E11.3) END IF +c write(*,*) NGIT,TOL,DPTOT,DELMAX,PTOT,PG IF((RHSTOT.GT.TOL.OR.DPTOT.GT.TOL.OR.DELMAX.GT.TOL) * .AND.NGIT.LT.MAXIT) GO TO 7 C @@ -3012,6 +3636,7 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, C================================================================ C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= C================================================================ +c write(*,*) RHSTOT,DELMAX,DPTOT,DPQ,TOL PTOT=EXP(PE) PD=0.0D0 PU=0.0D0 @@ -3029,6 +3654,7 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, PD=PD+NTOT(ISPEC)*PP(ISPEC) PQ=PQ+NQ*PP(ISPEC) PU=PU+AWT(ISPEC)*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) END DO PE=EXP(PE) DO J=1,JATOM @@ -3082,6 +3708,7 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, DO 36 ISPEC=1,NLIST-1 IF(PART(ISPEC).GT.0.) THEN IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) ELSE XNPF(ISPEC)=0.0 @@ -3092,12 +3719,16 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, PFUNC(ISPEC)=1. END IF PNOTE=PNOTE+PP(ISPEC) +c write(*,'(I4,2E12.4,2X,A)') ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) 36 CONTINUE XNPF(NLIST)=XNE PFUNC(NLIST)=1.0 XTOTAL=PD/(TEMP*KBOL) XNA=PNOTE/(TEMP*KBOL) +c write(*,*) 'Pg,PD,PNOTE,PE,PNOTE+PE',Pg,PD,PTOT,PE,PNOTE+PE Pgnew=Ptot +C RETURN END @@ -3131,11 +3762,13 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C INTEGER MSPEC,NTOT DOUBLE PRECISION KERG,KEV - DOUBLE PRECISION RATIOM,QPRD,PION + DOUBLE PRECISION RATIOM,QPRD,PION,D0 PARAMETER (KERG=1.38065D-16,KEV=KERG/1.60219D-12) PARAMETER (CONST=25947.256) +C REAL T DOUBLE PRECISION TLIM,TH,LOGTH,EQK,PART,Qm_spln,Kp_spln +c DOUBLE PRECISION EQK_ST LOGICAL BARKLEM C C Combine equilibrium constant coefficients into one large array. @@ -3299,6 +3932,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, * 5.3590, 12.3380, -0.4956, -0.2251, -0.1907, -0.2038, 0.2579, SO * 6.8700, 11.9229, -1.4044, 0.7899, -0.7317, -0.0193, -0.4994, TiO * 4.3693, 12.3190, -0.5050, -0.0290, -0.0266, -0.6002, 0.4572, S2 +c * 2.4100, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH c Dissociation energy from Dulick 2003 * 1.5980, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH * 12.1388, 36.6661, -1.4062, -0.9258, -1.6969, 0.6005, 1.2302, NH3 @@ -3307,6 +3941,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, * 5.1156, 12.8758, -0.4856, -0.5054, -0.0776, -0.0713, 0.2369, O2 * 7.9400, 23.8609, -1.0762, -0.4928, -0.4092, 0.0031, 0.3761, CH2 * 5.8690, 12.2896, -0.9180, -0.6238, 0.1243, -0.3525, 0.4767, HF +c * 0.0000, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ * 4.3730, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ * 1.7000, 10.1982, -0.9309, 1.8315, -5.6059, 6.9571, -3.5023, CaH * 10.9653, 24.8807, -0.0033, 0.4796, -1.6979, 3.5631, -2.5414, Al2O @@ -3314,7 +3949,9 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, * 12.6885, 36.6540, -1.3373, -1.0064, -0.5880, -0.2362, 0.8764, CH3 * 0.0000, 17.8513,-15.5361,-17.6144,-13.1604, -6.4819, -5.6361, SiH2 * 3.5300, 10.7940, 0.0122, 1.1189, -1.8758, 2.9976, -2.7758, MgO +c * 6.2100, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 * 6.2970, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 +c * 6.3710, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 * 13.2915, 25.9340, -1.4243, 1.6519, -0.7240, -0.7271, 0.7518, TiO2 * 12.9619, 25.9238, -1.2927, 1.3710, -2.4073, 2.2875, -0.5486, VO2 * 1.8800, 10.7184, -0.3642, 0.7843, -6.5309, 13.2912, -9.9502, NaH @@ -3366,6 +4003,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C 30-dec-2008 NP: added the dissociation energy from NIST C * 0.0000, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ +C * 13.6890, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ * 21.1510, 31.0805, 10.7070, 12.8687, 10.5799, 6.4414, 3.6171, LaO2 * 3.2100, 12.1817, -0.7102, -0.2403, 1.1042, -1.3644, 0.3198, Si2 * 13.2716, 48.6914, -1.0602, -1.2802, -0.8603, 0.1159, -0.0701, SiH4 @@ -3390,6 +4028,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C 30-dec-2008 NP: added dissociation energy as dissociation energy of CH C (3.465eV) + electron affinity of CH (1.238eV from NIST) * 0.0000, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- +C * 4.7030, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- * 13.8610, 26.3081, -1.3134, 0.1185, -0.0461, -0.4056, 0.8088, C3 * 8.4800, 21.1413, -5.8697, -3.3745, -2.7491, -1.8902, -0.2441, C2- * 17.1545, 48.1845, -0.5683, 0.1125, -3.0973, 4.3727, -2.1978, MgO2H2 @@ -3758,6 +4397,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C The line with 5.7765 is from Alard and Hauschildt who artificially increased C TiO parition function by a factor of 3. Also change in ionization energy C according to the latest NIST data. +C * 5.7765, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.40000, TiO * 5.3051, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.81900, TiO * 5.0796, -2.1967, 0.4101, 0.0000, 0.0000, 5*0.0, 9.35600, S2 * 4.6265980, -2.5625800, 0.38885943, 0.40219820, FeH @@ -4213,14 +4853,28 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, TH=5040.D0/TLIM LOGTH=LOG10(TH) C +C Check if there is relevant data in Paul Barklem's tables +C + CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,D0,BARKLEM) + IF(BARKLEM) THEN +c EQK =Kp_spln-COEF(1,J)*5039.7475D0/TLIM + EQK =Kp_spln-COEF(1,J)*5040.D0/T + EQK =10.D0**EQK + PART=10.D0**Qm_spln + COEF(1,J)=D0 + ENDIF +C C Construct equilibrium constant from polynomial coefficients and C dissociation constant. A "+1" term at the end would convert from C pascals (i.e. N/m/m as in Sauval) to dynes/cm/cm. C +c if (t.lt.1600) logth=log10(5040.0/1600.0) +c if (t.gt.7730) logth=log10(5040.0/7730.0) EQK=COEF(2,J)+LOGTH*(COEF(3,J)+LOGTH*(COEF(4,J)+ & LOGTH*(COEF(5,J)+LOGTH*(COEF(6,J)+ & LOGTH*(COEF(7,J)))))) & -TH*COEF(1,J) +C & +1.0D0 EQK =10.D0**EQK C C Just for the reference, the relation between partition functions @@ -4244,9 +4898,9 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C Construct partition function from polynomial coefficients. C PART=PCOEF(NPCOEF-1,J) - DO 3 I=NPCOEF-2,1,-1 - PART=LOGTH*PART+PCOEF(I,J) - 3 CONTINUE + DO I=NPCOEF-2,1,-1 + PART=LOGTH*PART+PCOEF(I,J) + END DO C C Copy ionization potential C @@ -4263,21 +4917,38 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C C Convert equilibrium constant and partition function from logarithms. C +c EQK_ST=10.D0**EQK_ST PART=10.D0**PART -C -C Check if there is relevant data in Paul Barklem's tables -C - CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,BARKLEM) - IF(BARKLEM) THEN - EQK =Kp_spln-COEF(1,J)*5040.D0/T - EQK =10.D0**EQK - PART=10.D0**Qm_spln - ENDIF if(spname.eq.'H3O+') then EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(T)-15.859914D0))+ - & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T +c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T + & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5040.D0/T EQK=10.D0**EQK_ST endif +c write(*,'(''cMOLCON:'',F10.1,A9,5G13.6)') T,SPNAME,EQK, +c & PART,BARKLEM +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'C3') write(*,'(a,f10.2,1p6e16.8)') +c & spname,t , eqk, eqk_st, part, TH, LOGTH, TLIM +c if(spname.eq.'H3O+') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'SiS') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8,L)') +c & spname,t , eqk, eqk_st, part,barklem +c if(spname.eq.'CH') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'H-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'OH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6,L)') +c & spname,t , eqk, eqk_st, part,NTOT,QPRD,RATIOM,BARKLEM +c if(spname.eq.'H2') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6)') +c & spname,t , eqk, eqk_st, part,NTOT,Kp_spln,COEF(1,J)*5040.D0/T c c Don't use EQK_ST based on partition function - use direct fit to EQK. c @@ -4303,23 +4974,23 @@ SUBROUTINE SPL_INIT(X,Y,Y2,U,N) C Y2(1)=0.D0 U(1)=0.D0 - DO 1 I=2,N-1 - SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) - P=SIG*Y2(I-1)+2.D0 - Y2(I)=(SIG-1.D0)/P - YY1=Y(I-1) - YY2=Y(I ) - YY3=Y(I+1) - U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ - / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P - 1 CONTINUE + DO I=2,N-1 + SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) + P=SIG*Y2(I-1)+2.D0 + Y2(I)=(SIG-1.D0)/P + YY1=Y(I-1) + YY2=Y(I ) + YY3=Y(I+1) + U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ + / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P + END DO C C Natural upper boundary condition C Y2(N)=0.D0 - DO 2 I=N-1,1,-1 - Y2(I)=Y2(I)*Y2(I+1)+U(I) - 2 CONTINUE + DO I=N-1,1,-1 + Y2(I)=Y2(I)*Y2(I+1)+U(I) + END DO C RETURN END @@ -4861,18 +5532,23 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) 4 328847052,586668342,771785912, 94710343,112112093, 5300000,25,03,AEL Mn 4 5 422055132,636770792,779285062,921999322,106411363, 7600000,25,04/AEL Mn 5 DATA NNN_Fe/ - 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1 ! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). - 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2 ! Kurucz +C 1 197023222,274433302,416753952,723799822,139419053, 787038,26,00,D+F Fe 1 + 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). + 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2! Kurucz +c 2 409453722,686687452,110213823,174322233,286437043, 1617902,26,01,D+F Fe 2 +c 3 262136422,501167232, 87911303,138916483,190721673, 3064300,26,02,D+F Fe 3 3 262136422,501167232, 87911303,138916483,190721673, 3065200,26,02,D+F Fe 3 ! Kurucz 4 98723522,420363072, 87011423,145117913,215925463, 5700000,26,03,AEL Fe 4 5 388854482,666275742,846693572,102511143,120312923, 7900000,26,04/D+F Fe 5 DATA NNN_Co/ +c 1 199427202,335740022,474957182,708090462,118315403, 786000,27,00,D+F Co 1 1 199427202,335740022,474957182,708090462,118315403, 788100,27,00,D+F Co 1 2 279739202,490858232,684582472,104713233,159818733, 1704900,27,01,D+F Co 2 3 279836622,461857562,720693022,124915873,192522633, 3349000,27,02,D+F Co 3 4 262136422,501167232, 87911303,138916483,190821673, 5300000,27,03,FAK Co 4 5 98723522,420363072, 87011423,145117913,215925463, 8300000,27,04/FAK Co 5 DATA NNN_Ni/ +c 1 227027622,306233052,356839222,446052912,652382292, 763314,28,00,D+F Ni 1 1 227027622,306233052,356839222,446052912,652382292, 763996,28,00,D+F Ni 1 2 108416342,222428472,353944332,577378932,110314303, 1814900,28,01,D+F Ni 2 3 198724282,293236452,468362702, 86511123,136016073, 3516000,28,02,D+F Ni 3 @@ -4919,6 +5595,7 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) 2 202621931,255331271,384347931,624085761,122417632, 1102600,38,01,D+F Sr 2 3 100010001,100110321,129524961, 61014202,291753192, 4300000,38,02/FAK Sr 3 DATA NNN_Y/ +c 1 791587851,100012192,155119942,254031782,389946932, 637900,39,00,AEL Y 1 1 791587851,100012192,155119942,254031782,389946932, 621710,39,00,AEL Y 1 ! From Kurucz 2 118217102,220827002,319036792,416646512,513256072, 1223000,39,01,AEL Y 2 3 92510012,104710862,112311612,120212472,132814282, 2050000,39,02/AEL Y 3 @@ -4928,9 +5605,11 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) 3 209727032,324537052,415446282,510255752,604965222, 2298000,40,02/D+F Zr 3 DATA NNN_Nb/ 1 256636022,465759302,749693962,116514243,171520333, 687900,41,00,AEL Nb 1 +c 1 256636022,465759302,749693962,116514243,171520333, 675890,41,00,AEL Nb 1 ! From Kurucz 2 335157222, 84511463,147718363,221826083,299933893, 1431900,41,01,AEL Nb 2 3 223725352,280830972,340937362,406844002,473150632, 2503900,41,02/AEL Nb 3 DATA NNN_Mo/ +c 1 703972941, 82610822,154822682,327244912,571469372, 709900,42,00,D+F Mo 1 1 703972941, 82610822,154822682,327244912,571469372, 709250,42,00,D+F Mo 1 ! From Kurucz 2 69113342,270146932, 71810043,131916543,200323603, 1614900,42,01,NPk Mo 2 ! PFs are calculated using energy levels from Nilsson & Pickering, 2003, Phys. Scr., 67, 223 3 267645462,669890262,115514323,173620673,242528083, 2714900,42,02/AEL Mo 3 @@ -5053,6 +5732,7 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) DATA NNN_Lu/ 1 514664441,759086851, 99211442,133315612,182721252, 542589,71,00,AEL Lu 1 2 125924831,438667801, 98714112,199727872,380850742, 1389900,71,01,AEL Lu 2 +C 2 112718911,335853801,742987841,895879721,626944081, 1389900,71,01,Sne Lu 2 3 323948621,661297271,158626482,426865032, 93712843, 2095960,71,02/AEL Lu 3 DATA NNN_Hf/ 1 659294081,128016962,222528952,372047062,585171462, 700000,72,00,AEL Hf 1 @@ -5173,12 +5853,12 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) IF(FIRST) THEN FIRST=.FALSE. IZ=0 - DO 1 N=1,NTABLE - IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN - IZ=NNNPFN(7,N) - LOCZ(IZ)=N - ENDIF - 1 CONTINUE + DO N=1,NTABLE + IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN + IZ=NNNPFN(7,N) + LOCZ(IZ)=N + ENDIF + END DO LOCZ(IZ+1)=NTABLE+1 ENDIF C @@ -5223,77 +5903,86 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) C NION2=NIONS N=N-1 - DO 2 IONN=1,NION2 - Z=IONN - POTLO(IONN)=POTLOW*Z - N=N+1 - NNN100=NNNPFN(6,N)/100 - IP(IONN)=FLOAT(NNN100)/1000. - G=NNNPFN(6,N)-NNN100*100 - IF(N.EQ.1) THEN - PART(1)=2. - PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* + DO IONN=1,NION2 + Z=IONN + POTLO(IONN)=POTLOW*Z +C write(*,*) IP(IONN)-POTLO(IONN) + N=N+1 + NNN100=NNNPFN(6,N)/100 + IP(IONN)=FLOAT(NNN100)/1000. + G=NNNPFN(6,N)-NNN100*100 + IF(N.EQ.1) THEN + PART(1)=2. +c IF(TT.LT.9000.) CONTINUE + PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* * EXP(-12.745/TV)+50.*EXP(-13.051/TV)+72.*EXP(-13.217/TV) - D1=13.595/6.5/6.5/TV - D2=POTLO(1)/TV - ELSE - T2000=IP(IONN)*2000./11. - IT=MAX(1,MIN(9,INT(TT/T2000-.5))) - DT=TT/T2000-FLOAT(IT)-.5 - PMIN=1. - I=(IT+1)/2 - K1=NNNPFN(I,N)/100000 - K2=NNNPFN(I,N)-K1*100000 - K3=K2/10 - KSCALE=K2-K3*10 - IF(MOD(IT,2).EQ.0) THEN - P1=K3*SCALE(KSCALE) - K1=NNNPFN(I+1,N)/100000 - KSCALE=MOD(NNNPFN(I+1,N),10) - P2=K1*SCALE(KSCALE) + D1=13.595/6.5/6.5/TV + D2=POTLO(1)/TV ELSE - P1=K1*SCALE(KSCALE) - P2=K3*SCALE(KSCALE) - IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 - IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 + T2000=IP(IONN)*2000./11. + IT=MAX(1,MIN(9,INT(TT/T2000-.5))) + DT=TT/T2000-FLOAT(IT)-.5 + PMIN=1. + I=(IT+1)/2 + K1=NNNPFN(I,N)/100000 + K2=NNNPFN(I,N)-K1*100000 + K3=K2/10 + KSCALE=K2-K3*10 + IF(MOD(IT,2).EQ.0) THEN + P1=K3*SCALE(KSCALE) + K1=NNNPFN(I+1,N)/100000 + KSCALE=MOD(NNNPFN(I+1,N),10) + P2=K1*SCALE(KSCALE) + ELSE + P1=K1*SCALE(KSCALE) + P2=K3*SCALE(KSCALE) + IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 + IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 + END IF + PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) +c write(*,*) (NNNPFN(I,N),I=1,6),PART(IONN),IP(IONN),G,IONN + IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) CONTINUE + IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 + D1=0.1/TV END IF - PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) - IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) GO TO 2 - IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 - D1=0.1/TV - END IF - D2=POTLO(IONN)/TV - PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* - * (SQRT(13.595*Z*Z/TV/D2)**3* - * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- - - SQRT(13.595*Z*Z/TV/D1)**3* - * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) - 2 CONTINUE + D2=POTLO(IONN)/TV + PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* + * (SQRT(13.595*Z*Z/TV/D2)**3* + * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- + - SQRT(13.595*Z*Z/TV/D1)**3* + * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) +c TV=TTKEV + END DO C IF(MODE.NE.3) THEN CF=2.*2.4148D15*TT*SQRT(TT)/XNELEC FFF(1)=1. - DO 3 IONN=2,NION2 + DO IONN=2,NION2 C C IF is to avoid annoying floating point underflows C FEXARG=(IP(IONN-1)-POTLO(IONN-1))/TV - FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) - 3 CONTINUE - DO 4 IONN=NION2,2,-1 - FFF(1)=1.+FFF(IONN)*FFF(1) - 4 CONTINUE +c write(*,*) IONN,NION2,PART(IONN)/PART(IONN-1),FEXARG +c IF(FEXARG.GT.80.) THEN +c FFF(IONN)=0. +c ELSE + FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) +c END IF + END DO + DO IONN=NION2,2,-1 + FFF(1)=1.+FFF(IONN)*FFF(1) + END DO FFF(1)=1./FFF(1) - DO 5 IONN=2,NION2 - FFF(IONN)=FFF(IONN-1)*FFF(IONN) - 5 CONTINUE - DO 6 IONN=1,MAXION - FRCT(IONN)=1. - 6 CONTINUE + DO IONN=2,NION2 + FFF(IONN)=FFF(IONN-1)*FFF(IONN) + END DO + DO IONN=1,MAXION + FRCT(IONN)=1. + END DO ELSE - DO 7 IONN=1,MAXION - FRCT(IONN)=0. - 7 CONTINUE + DO IONN=1,MAXION + FRCT(IONN)=0. + END DO END IF C C Formulate the answer according to MODE @@ -5303,37 +5992,37 @@ SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) FRCT(1)=FFF(1)/PART(1) POTI(1)=IP(1) IF(NIONS.GT.1) THEN - DO 8 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN)/PART(IONN) - 8 CONTINUE + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN)/PART(IONN) + END DO END IF ELSE IF(MODE.EQ.2) THEN FRCT(1)=FFF(1) POTI(1)=IP(1) IF(NIONS.GT.1) THEN - DO 9 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN) - 9 CONTINUE + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN) + END DO END IF ELSE IF(MODE.EQ.3) THEN FRCT(1)=PART(1) POTI(1)=IP(1) IF(NIONS.GT.1) THEN - DO 10 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=PART(IONN) - 10 CONTINUE + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=PART(IONN) + END DO END IF ELSE IF(MODE.EQ.4) THEN FRCT(1)=0 POTI(1)=IP(1) IF(NIONS.GT.1) THEN - DO 11 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) - 11 CONTINUE + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) + END DO END IF END IF C diff --git a/src/eos/eos_eqns_ln.f b/src/eos/eos_eqns_ln.f new file mode 100644 index 0000000..fd4dfc1 --- /dev/null +++ b/src/eos/eos_eqns_ln.f @@ -0,0 +1,632 @@ + SUBROUTINE aEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = P_a - Sum[P_species * N_a_species] = 0 +C F3 = ... +C +C where P_a is the ficticious pressure of atom "a" +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms +C P_a = N_a*kT and electrons P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + + DO ISPEC=1,NLIST-1 +c DO ISPEC=53,55 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +c if(ISPEC.eq.128) write(*,*) PE,NQ,LOG(IT(ISPEC)),-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c if(ISPEC.eq.55) write(*,*) PF,P(J),NAT(I,ISPEC), +c * NELT,ZAT(I,ISPEC),INDZAT(ZAT(I,ISPEC)) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-115.d0) THEN + PN=EXP(PF)/PG + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+PN +c write(*,*) 'iSPEC,RHS(1),PN:',ISPEC,RHS(1),PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)+NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO + DO K=2,JATOM + RHS(K)=RHS(K)-EXP(P(K))/PG + END DO + RHS(NEQ)=RHS(NEQ)-EXP(PE)/PG + RHS(1)=RHS(1)-1.D0+EXP(PE)/PG +c stop + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=53,55 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + write(*,*) ispec,PF,PE,NQ,LOG(IT(ISPEC)),-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c write(*,*) PF,P(J),NAT(I,ISPEC), +c * NELT,ZAT(I,ISPEC),INDZAT(ZAT(I,ISPEC)),PG + END DO +c if(PF.gt.10.) then +c write(*,*) '2)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif + IF(PF.GT.-115.d0) THEN + PN=EXP(PF)/PG + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE)/PG +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*NAT(I,ISPEC) +c if(K.eq.1) write(*,*) ZAT(I,ISPEC),A(1,K),PN,NAT(I,ISPEC),ISPEC + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)+PENORM-PN*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NAT(II,ISPEC)*NAT(I,ISPEC) + END DO + END IF + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)-PN*NAT(I,ISPEC)*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + DO J=2,JATOM + A(J,J)=A(J,J)-EXP(P(J))/PG + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C + RETURN + ENDIF +C + END + +C?????????????????????????????????????????????????????????????????????????? + SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION BBB,PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=120,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) +c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM + if(j.lt.1.or.j.gt.JATOM) stop + PF=PF+P(J)*NAT(I,ISPEC) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-115.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO + RHS(1)=RHS(1)-PG + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c if(abs(RHS(J)).gt.1.d20) then +c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) +c stop +c endif + ENDDO + RHS(NEQ)=RHS(NEQ)-EXP(PE) + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=317,317 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c if(j.eq.26) write(*,*) ISPEC,I,J,PF,P(J),NAT(I,ISPEC) + END DO + IF(PF.GT.-115.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE) +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO K=2,JATOM + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* + * NAT(II,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) + END DO + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) + END DO + END IF + END DO +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivative over log electron partial pressures +C + DO K=2,JATOM + A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivative over log electron partial pressures +C + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C +c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) + RETURN + ENDIF +C + END + +C?????????????????????????????????????????????????????????????????????????? + SUBROUTINE cEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT + REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT + REAL*8 AAA(ELEDIM+1),BBB +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=2,JATOM + RHS(K)=0.D0 + ENDDO + RHS( 1)=-PG + RHS(NEQ)=-PE + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=128,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=1.0D0 +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) + PF=PF*CRATIO + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN + ENDDO + RHS(NEQ)=RHS(NEQ)+NQ*PN + ENDDO + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB + ENDDO + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + ENDDO + AAA(JJ)=0.D0 + ENDDO + A(NEQ,NEQ)=-1.0D0 + BBB=0.D0 +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=128,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives DPF in respect to all ficticious atomic parial pressures +C + PF=1.0D0 + NELT=NEL(ISPEC) + DO I=1,NELT + DPF(I)=1.0D0 + ENDDO +C +C Loop through all constituent atoms +C + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) +C +C Compute the product +C + PF=PF*CRATIO + DUMMY=DPF(I) +C +C Update the factors for derivative over P(J) +C + DO K=1,NELT + DPF(K)=DPF(K)*CRATIO + ENDDO +C +C Correct the only factor dependent on P(J) +C + IF(NAT(I,ISPEC).GT.1) THEN + DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) + ELSE + DPF(I)=DUMMY + ENDIF + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +c write(*,*) 'A',INDZAT(ZAT(1,ISPEC)),DPF,P(J), +c * PN,PF,CRATIO,KT(ISPEC) +C +C Fill in the Jacobian matrix +C + DO I=1,NELT + KK=INDZAT(ZAT(I,ISPEC)) + AT=CRATIO*DPF(I) + A(1,KK)=A(1,KK)+(NQ+1)*AT + AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c if(KKK.eq.2.and.KK.eq.7) then +c write(*,*) KKK,A(KKK,KK)*P(7),PN,NAT(II,ISPEC),AT*P(7) +c endif + IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT + ENDDO + A(NEQ,KK)=A(NEQ,KK)+NQ*AT + ENDDO + AT=0.0D0 + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + AT=NQ*PN/PE + A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT + BBB=BBB-NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT + ENDDO + A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT + END IF + ENDDO + DO K=2,JATOM + DO KK=1,JATOM + A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) + ENDDO + A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB + ENDDO +c write(*,'(''2)'',41e10.3)')(a(i,38)*p(i),i=1,40),rhs(38) +C + RETURN + ENDIF +C + END diff --git a/src/eos/eos_math.f b/src/eos/eos_math.f new file mode 100644 index 0000000..b3c8e65 --- /dev/null +++ b/src/eos/eos_math.f @@ -0,0 +1,7025 @@ + double precision function dasum(n,dx,incx) +c +c takes the sum of the absolute values. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dtemp + integer i,incx,m,mp1,n,nincx +c + dasum = 0.0d0 + dtemp = 0.0d0 + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dtemp = dtemp + dabs(dx(i)) + 10 continue + dasum = dtemp + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,6) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dabs(dx(i)) + 30 continue + if( n .lt. 6 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,6 + dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) + * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) + 50 continue + 60 dasum = dtemp + return + end + subroutine daxpy(n,da,dx,incx,dy,incy) +c +c constant times a vector plus a vector. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),da + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if (da .eq. 0.0d0) return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dy(iy) + da*dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,4) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dy(i) + da*dx(i) + 30 continue + if( n .lt. 4 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,4 + dy(i) = dy(i) + da*dx(i) + dy(i + 1) = dy(i + 1) + da*dx(i + 1) + dy(i + 2) = dy(i + 2) + da*dx(i + 2) + dy(i + 3) = dy(i + 3) + da*dx(i + 3) + 50 continue + return + end + subroutine dcopy(n,dx,incx,dy,incy) +c +c copies a vector, x, to a vector, y. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*) + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,7) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dx(i) + 30 continue + if( n .lt. 7 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,7 + dy(i) = dx(i) + dy(i + 1) = dx(i + 1) + dy(i + 2) = dx(i + 2) + dy(i + 3) = dx(i + 3) + dy(i + 4) = dx(i + 4) + dy(i + 5) = dx(i + 5) + dy(i + 6) = dx(i + 6) + 50 continue + return + end + double precision function ddot(n,dx,incx,dy,incy) +c +c forms the dot product of two vectors. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + ddot = 0.0d0 + dtemp = 0.0d0 + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dtemp + dx(ix)*dy(iy) + ix = ix + incx + iy = iy + incy + 10 continue + ddot = dtemp + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dx(i)*dy(i) + 30 continue + if( n .lt. 5 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + + * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) + 50 continue + 60 ddot = dtemp + return + end + SUBROUTINE DGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER INFO, LDA, N + DOUBLE PRECISION ANORM, RCOND +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DGECON estimates the reciprocal of the condition number of a general +* real matrix A, in either the 1-norm or the infinity-norm, using +* the LU factorization computed by DGETRF. +* +* An estimate is obtained for norm(inv(A)), and the reciprocal of the +* condition number is computed as +* RCOND = 1 / ( norm(A) * norm(inv(A)) ). +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies whether the 1-norm condition number or the +* infinity-norm condition number is required: +* = '1' or 'O': 1-norm; +* = 'I': Infinity-norm. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* ANORM (input) DOUBLE PRECISION +* If NORM = '1' or 'O', the 1-norm of the original matrix A. +* If NORM = 'I', the infinity-norm of the original matrix A. +* +* RCOND (output) DOUBLE PRECISION +* The reciprocal of the condition number of the matrix A, +* computed as RCOND = 1/(norm(A) * norm(inv(A))). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL ONENRM + CHARACTER NORMIN + INTEGER IX, KASE, KASE1 + DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER IDAMAX + DOUBLE PRECISION DLAMCH + EXTERNAL LSAME, IDAMAX, DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DLACON, DLATRS, DRSCL, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + ONENRM = NORM.EQ.'1' .OR. LSAME( NORM, 'O' ) + IF( .NOT.ONENRM .AND. .NOT.LSAME( NORM, 'I' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + ELSE IF( ANORM.LT.ZERO ) THEN + INFO = -5 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGECON', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + RCOND = ZERO + IF( N.EQ.0 ) THEN + RCOND = ONE + RETURN + ELSE IF( ANORM.EQ.ZERO ) THEN + RETURN + END IF +* + SMLNUM = DLAMCH( 'Safe minimum' ) +* +* Estimate the norm of inv(A). +* + AINVNM = ZERO + NORMIN = 'N' + IF( ONENRM ) THEN + KASE1 = 1 + ELSE + KASE1 = 2 + END IF + KASE = 0 + 10 CONTINUE + CALL DLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.KASE1 ) THEN +* +* Multiply by inv(L). +* + CALL DLATRS( 'Lower', 'No transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) +* +* Multiply by inv(U). +* + CALL DLATRS( 'Upper', 'No transpose', 'Non-unit', NORMIN, N, + $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) + ELSE +* +* Multiply by inv(U'). +* + CALL DLATRS( 'Upper', 'Transpose', 'Non-unit', NORMIN, N, A, + $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) +* +* Multiply by inv(L'). +* + CALL DLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) + END IF +* +* Divide X by 1/(SL*SU) if doing so will not cause overflow. +* + SCALE = SL*SU + NORMIN = 'Y' + IF( SCALE.NE.ONE ) THEN + IX = IDAMAX( N, WORK, 1 ) + IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) + $ GO TO 20 + CALL DRSCL( N, SCALE, WORK, 1 ) + END IF + GO TO 10 + END IF +* +* Compute the estimate of the reciprocal condition number. +* + IF( AINVNM.NE.ZERO ) + $ RCOND = ( ONE / AINVNM ) / ANORM +* + 20 CONTINUE + RETURN +* +* End of DGECON +* + END + SUBROUTINE DGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DGEEQU computes row and column scalings intended to equilibrate an +* M-by-N matrix A and reduce its condition number. R returns the row +* scale factors and C the column scale factors, chosen to try to make +* the largest element in each row and column of the matrix B with +* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. +* +* R(i) and C(j) are restricted to be between SMLNUM = smallest safe +* number and BIGNUM = largest safe number. Use of these scaling +* factors is not guaranteed to reduce the condition number of A but +* works well in practice. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The M-by-N matrix whose equilibration factors are +* to be computed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* R (output) DOUBLE PRECISION array, dimension (M) +* If INFO = 0 or INFO > M, R contains the row scale factors +* for A. +* +* C (output) DOUBLE PRECISION array, dimension (N) +* If INFO = 0, C contains the column scale factors for A. +* +* ROWCND (output) DOUBLE PRECISION +* If INFO = 0 or INFO > M, ROWCND contains the ratio of the +* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and +* AMAX is neither too large nor too small, it is not worth +* scaling by R. +* +* COLCND (output) DOUBLE PRECISION +* If INFO = 0, COLCND contains the ratio of the smallest +* C(i) to the largest C(i). If COLCND >= 0.1, it is not +* worth scaling by C. +* +* AMAX (output) DOUBLE PRECISION +* Absolute value of largest matrix element. If AMAX is very +* close to overflow or very close to underflow, the matrix +* should be scaled. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, and i is +* <= M: the i-th row of A is exactly zero +* > M: the (i-M)-th column of A is exactly zero +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGEEQU', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + ROWCND = ONE + COLCND = ONE + AMAX = ZERO + RETURN + END IF +* +* Get machine constants. +* + SMLNUM = DLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM +* +* Compute row scale factors. +* + DO 10 I = 1, M + R( I ) = ZERO + 10 CONTINUE +* +* Find the maximum element in each row. +* + DO 30 J = 1, N + DO 20 I = 1, M + R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) + 20 CONTINUE + 30 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 40 I = 1, M + RCMAX = MAX( RCMAX, R( I ) ) + RCMIN = MIN( RCMIN, R( I ) ) + 40 CONTINUE + AMAX = RCMAX +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 50 I = 1, M + IF( R( I ).EQ.ZERO ) THEN + INFO = I + RETURN + END IF + 50 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 60 I = 1, M + R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) + 60 CONTINUE +* +* Compute ROWCND = min(R(I)) / max(R(I)) +* + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* +* Compute column scale factors +* + DO 70 J = 1, N + C( J ) = ZERO + 70 CONTINUE +* +* Find the maximum element in each column, +* assuming the row scaling computed above. +* + DO 90 J = 1, N + DO 80 I = 1, M + C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) + 80 CONTINUE + 90 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 100 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 100 CONTINUE +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 110 J = 1, N + IF( C( J ).EQ.ZERO ) THEN + INFO = M + J + RETURN + END IF + 110 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 120 J = 1, N + C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) + 120 CONTINUE +* +* Compute COLCND = min(C(J)) / max(C(J)) +* + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* + RETURN +* +* End of DGEEQU +* + END + SUBROUTINE DGEMM ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, + $ BETA, C, LDC ) +* .. Scalar Arguments .. + CHARACTER*1 TRANSA, TRANSB + INTEGER M, N, K, LDA, LDB, LDC + DOUBLE PRECISION ALPHA, BETA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) +* .. +* +* Purpose +* ======= +* +* DGEMM performs one of the matrix-matrix operations +* +* C := alpha*op( A )*op( B ) + beta*C, +* +* where op( X ) is one of +* +* op( X ) = X or op( X ) = X', +* +* alpha and beta are scalars, and A, B and C are matrices, with op( A ) +* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. +* +* Parameters +* ========== +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n', op( A ) = A. +* +* TRANSA = 'T' or 't', op( A ) = A'. +* +* TRANSA = 'C' or 'c', op( A ) = A'. +* +* Unchanged on exit. +* +* TRANSB - CHARACTER*1. +* On entry, TRANSB specifies the form of op( B ) to be used in +* the matrix multiplication as follows: +* +* TRANSB = 'N' or 'n', op( B ) = B. +* +* TRANSB = 'T' or 't', op( B ) = B'. +* +* TRANSB = 'C' or 'c', op( B ) = B'. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix +* op( A ) and of the matrix C. M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix +* op( B ) and the number of columns of the matrix C. N must be +* at least zero. +* Unchanged on exit. +* +* K - INTEGER. +* On entry, K specifies the number of columns of the matrix +* op( A ) and the number of rows of the matrix op( B ). K must +* be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is +* k when TRANSA = 'N' or 'n', and is m otherwise. +* Before entry with TRANSA = 'N' or 'n', the leading m by k +* part of the array A must contain the matrix A, otherwise +* the leading k by m part of the array A must contain the +* matrix A. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When TRANSA = 'N' or 'n' then +* LDA must be at least max( 1, m ), otherwise LDA must be at +* least max( 1, k ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is +* n when TRANSB = 'N' or 'n', and is k otherwise. +* Before entry with TRANSB = 'N' or 'n', the leading k by n +* part of the array B must contain the matrix B, otherwise +* the leading n by k part of the array B must contain the +* matrix B. +* Unchanged on exit. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. When TRANSB = 'N' or 'n' then +* LDB must be at least max( 1, k ), otherwise LDB must be at +* least max( 1, n ). +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then C need not be set on input. +* Unchanged on exit. +* +* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). +* Before entry, the leading m by n part of the array C must +* contain the matrix C, except when beta is zero, in which +* case C need not be set on entry. +* On exit, the array C is overwritten by the m by n matrix +* ( alpha*op( A )*op( B ) + beta*C ). +* +* LDC - INTEGER. +* On entry, LDC specifies the first dimension of C as declared +* in the calling (sub) program. LDC must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL NOTA, NOTB + INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Set NOTA and NOTB as true if A and B respectively are not +* transposed and set NROWA, NCOLA and NROWB as the number of rows +* and columns of A and the number of rows of B respectively. +* + NOTA = LSAME( TRANSA, 'N' ) + NOTB = LSAME( TRANSB, 'N' ) + IF( NOTA )THEN + NROWA = M + NCOLA = K + ELSE + NROWA = K + NCOLA = M + END IF + IF( NOTB )THEN + NROWB = K + ELSE + NROWB = N + END IF +* +* Test the input parameters. +* + INFO = 0 + IF( ( .NOT.NOTA ).AND. + $ ( .NOT.LSAME( TRANSA, 'C' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'T' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.NOTB ).AND. + $ ( .NOT.LSAME( TRANSB, 'C' ) ).AND. + $ ( .NOT.LSAME( TRANSB, 'T' ) ) )THEN + INFO = 2 + ELSE IF( M .LT.0 )THEN + INFO = 3 + ELSE IF( N .LT.0 )THEN + INFO = 4 + ELSE IF( K .LT.0 )THEN + INFO = 5 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 8 + ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN + INFO = 10 + ELSE IF( LDC.LT.MAX( 1, M ) )THEN + INFO = 13 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGEMM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* And if alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + IF( BETA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + C( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40, J = 1, N + DO 30, I = 1, M + C( I, J ) = BETA*C( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + RETURN + END IF +* +* Start the operations. +* + IF( NOTB )THEN + IF( NOTA )THEN +* +* Form C := alpha*A*B + beta*C. +* + DO 90, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 50, I = 1, M + C( I, J ) = ZERO + 50 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 60, I = 1, M + C( I, J ) = BETA*C( I, J ) + 60 CONTINUE + END IF + DO 80, L = 1, K + IF( B( L, J ).NE.ZERO )THEN + TEMP = ALPHA*B( L, J ) + DO 70, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 70 CONTINUE + END IF + 80 CONTINUE + 90 CONTINUE + ELSE +* +* Form C := alpha*A'*B + beta*C +* + DO 120, J = 1, N + DO 110, I = 1, M + TEMP = ZERO + DO 100, L = 1, K + TEMP = TEMP + A( L, I )*B( L, J ) + 100 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 110 CONTINUE + 120 CONTINUE + END IF + ELSE + IF( NOTA )THEN +* +* Form C := alpha*A*B' + beta*C +* + DO 170, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 130, I = 1, M + C( I, J ) = ZERO + 130 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 140, I = 1, M + C( I, J ) = BETA*C( I, J ) + 140 CONTINUE + END IF + DO 160, L = 1, K + IF( B( J, L ).NE.ZERO )THEN + TEMP = ALPHA*B( J, L ) + DO 150, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 150 CONTINUE + END IF + 160 CONTINUE + 170 CONTINUE + ELSE +* +* Form C := alpha*A'*B' + beta*C +* + DO 200, J = 1, N + DO 190, I = 1, M + TEMP = ZERO + DO 180, L = 1, K + TEMP = TEMP + A( L, I )*B( J, L ) + 180 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 190 CONTINUE + 200 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMM . +* + END + SUBROUTINE DGEMV ( TRANS, M, N, ALPHA, A, LDA, X, INCX, + $ BETA, Y, INCY ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA, BETA + INTEGER INCX, INCY, LDA, M, N + CHARACTER*1 TRANS +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGEMV performs one of the matrix-vector operations +* +* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, +* +* where alpha and beta are scalars, x and y are vectors and A is an +* m by n matrix. +* +* Parameters +* ========== +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the operation to be performed as +* follows: +* +* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. +* +* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. +* +* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. +* Before entry, the incremented array X must contain the +* vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then Y need not be set on input. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. +* Before entry with BETA non-zero, the incremented array Y +* must contain the vector y. On exit, Y is overwritten by the +* updated vector y. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.LSAME( TRANS, 'N' ).AND. + $ .NOT.LSAME( TRANS, 'T' ).AND. + $ .NOT.LSAME( TRANS, 'C' ) )THEN + INFO = 1 + ELSE IF( M.LT.0 )THEN + INFO = 2 + ELSE IF( N.LT.0 )THEN + INFO = 3 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + ELSE IF( INCY.EQ.0 )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGEMV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* Set LENX and LENY, the lengths of the vectors x and y, and set +* up the start points in X and Y. +* + IF( LSAME( TRANS, 'N' ) )THEN + LENX = N + LENY = M + ELSE + LENX = M + LENY = N + END IF + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( LENX - 1 )*INCX + END IF + IF( INCY.GT.0 )THEN + KY = 1 + ELSE + KY = 1 - ( LENY - 1 )*INCY + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* +* First form y := beta*y. +* + IF( BETA.NE.ONE )THEN + IF( INCY.EQ.1 )THEN + IF( BETA.EQ.ZERO )THEN + DO 10, I = 1, LENY + Y( I ) = ZERO + 10 CONTINUE + ELSE + DO 20, I = 1, LENY + Y( I ) = BETA*Y( I ) + 20 CONTINUE + END IF + ELSE + IY = KY + IF( BETA.EQ.ZERO )THEN + DO 30, I = 1, LENY + Y( IY ) = ZERO + IY = IY + INCY + 30 CONTINUE + ELSE + DO 40, I = 1, LENY + Y( IY ) = BETA*Y( IY ) + IY = IY + INCY + 40 CONTINUE + END IF + END IF + END IF + IF( ALPHA.EQ.ZERO ) + $ RETURN + IF( LSAME( TRANS, 'N' ) )THEN +* +* Form y := alpha*A*x + y. +* + JX = KX + IF( INCY.EQ.1 )THEN + DO 60, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + DO 50, I = 1, M + Y( I ) = Y( I ) + TEMP*A( I, J ) + 50 CONTINUE + END IF + JX = JX + INCX + 60 CONTINUE + ELSE + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + IY = KY + DO 70, I = 1, M + Y( IY ) = Y( IY ) + TEMP*A( I, J ) + IY = IY + INCY + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + ELSE +* +* Form y := alpha*A'*x + y. +* + JY = KY + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = ZERO + DO 90, I = 1, M + TEMP = TEMP + A( I, J )*X( I ) + 90 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 100 CONTINUE + ELSE + DO 120, J = 1, N + TEMP = ZERO + IX = KX + DO 110, I = 1, M + TEMP = TEMP + A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 120 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMV . +* + END + SUBROUTINE DGER ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA + INTEGER INCX, INCY, LDA, M, N +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGER performs the rank 1 operation +* +* A := alpha*x*y' + A, +* +* where alpha is a scalar, x is an m element vector, y is an n element +* vector and A is an m by n matrix. +* +* Parameters +* ========== +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( m - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the m +* element vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCY ) ). +* Before entry, the incremented array Y must contain the n +* element vector y. +* Unchanged on exit. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. On exit, A is +* overwritten by the updated matrix. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JY, KX +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( M.LT.0 )THEN + INFO = 1 + ELSE IF( N.LT.0 )THEN + INFO = 2 + ELSE IF( INCX.EQ.0 )THEN + INFO = 5 + ELSE IF( INCY.EQ.0 )THEN + INFO = 7 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 9 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGER ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) + $ RETURN +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( INCY.GT.0 )THEN + JY = 1 + ELSE + JY = 1 - ( N - 1 )*INCY + END IF + IF( INCX.EQ.1 )THEN + DO 20, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + DO 10, I = 1, M + A( I, J ) = A( I, J ) + X( I )*TEMP + 10 CONTINUE + END IF + JY = JY + INCY + 20 CONTINUE + ELSE + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( M - 1 )*INCX + END IF + DO 40, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + IX = KX + DO 30, I = 1, M + A( I, J ) = A( I, J ) + X( IX )*TEMP + IX = IX + INCX + 30 CONTINUE + END IF + JY = JY + INCY + 40 CONTINUE + END IF +* + RETURN +* +* End of DGER . +* + END + SUBROUTINE DGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, + $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGERFS improves the computed solution to a system of linear +* equations and provides error bounds and backward error estimates for +* the solution. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The original N-by-N matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) +* The right hand side matrix B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* On entry, the solution matrix X, as computed by DGETRS. +* On exit, the improved solution matrix X. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* Internal Parameters +* =================== +* +* ITMAX is the maximum number of steps of iterative refinement. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) + DOUBLE PRECISION TWO + PARAMETER ( TWO = 2.0D+0 ) + DOUBLE PRECISION THREE + PARAMETER ( THREE = 3.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN + CHARACTER TRANST + INTEGER COUNT, I, J, K, KASE, NZ + DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK +* .. +* .. External Subroutines .. + EXTERNAL DAXPY, DCOPY, DGEMV, DGETRS, DLACON, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. External Functions .. + LOGICAL LSAME + DOUBLE PRECISION DLAMCH + EXTERNAL LSAME, DLAMCH +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = LSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -7 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -10 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -12 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGERFS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN + DO 10 J = 1, NRHS + FERR( J ) = ZERO + BERR( J ) = ZERO + 10 CONTINUE + RETURN + END IF +* + IF( NOTRAN ) THEN + TRANST = 'T' + ELSE + TRANST = 'N' + END IF +* +* NZ = maximum number of nonzero elements in each row of A, plus 1 +* + NZ = N + 1 + EPS = DLAMCH( 'Epsilon' ) + SAFMIN = DLAMCH( 'Safe minimum' ) + SAFE1 = NZ*SAFMIN + SAFE2 = SAFE1 / EPS +* +* Do for each right hand side +* + DO 140 J = 1, NRHS +* + COUNT = 1 + LSTRES = THREE + 20 CONTINUE +* +* Loop until stopping criterion is satisfied. +* +* Compute residual R = B - op(A) * X, +* where op(A) = A, A**T, or A**H, depending on TRANS. +* + CALL DCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) + CALL DGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, + $ WORK( N+1 ), 1 ) +* +* Compute componentwise relative backward error from formula +* +* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) +* +* where abs(Z) is the componentwise absolute value of the matrix +* or vector Z. If the i-th component of the denominator is less +* than SAFE2, then SAFE1 is added to the i-th components of the +* numerator and denominator before dividing. +* + DO 30 I = 1, N + WORK( I ) = ABS( B( I, J ) ) + 30 CONTINUE +* +* Compute abs(op(A))*abs(X) + abs(B). +* + IF( NOTRAN ) THEN + DO 50 K = 1, N + XK = ABS( X( K, J ) ) + DO 40 I = 1, N + WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK + 40 CONTINUE + 50 CONTINUE + ELSE + DO 70 K = 1, N + S = ZERO + DO 60 I = 1, N + S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) + 60 CONTINUE + WORK( K ) = WORK( K ) + S + 70 CONTINUE + END IF + S = ZERO + DO 80 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) + ELSE + S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / + $ ( WORK( I )+SAFE1 ) ) + END IF + 80 CONTINUE + BERR( J ) = S +* +* Test stopping criterion. Continue iterating if +* 1) The residual BERR(J) is larger than machine epsilon, and +* 2) BERR(J) decreased by at least a factor of 2 during the +* last iteration, and +* 3) At most ITMAX iterations tried. +* + IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. + $ COUNT.LE.ITMAX ) THEN +* +* Update solution and try again. +* + CALL DGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + CALL DAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) + LSTRES = BERR( J ) + COUNT = COUNT + 1 + GO TO 20 + END IF +* +* Bound error from formula +* +* norm(X - XTRUE) / norm(X) .le. FERR = +* norm( abs(inv(op(A)))* +* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) +* +* where +* norm(Z) is the magnitude of the largest component of Z +* inv(op(A)) is the inverse of op(A) +* abs(Z) is the componentwise absolute value of the matrix or +* vector Z +* NZ is the maximum number of nonzeros in any row of A, plus 1 +* EPS is machine epsilon +* +* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) +* is incremented by SAFE1 if the i-th component of +* abs(op(A))*abs(X) + abs(B) is less than SAFE2. +* +* Use DLACON to estimate the infinity-norm of the matrix +* inv(op(A)) * diag(W), +* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) +* + DO 90 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + ELSE + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 + END IF + 90 CONTINUE +* + KASE = 0 + 100 CONTINUE + CALL DLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), + $ KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.1 ) THEN +* +* Multiply by diag(W)*inv(op(A)**T). +* + CALL DGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + DO 110 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 110 CONTINUE + ELSE +* +* Multiply by inv(op(A))*diag(W). +* + DO 120 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 120 CONTINUE + CALL DGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + END IF + GO TO 100 + END IF +* +* Normalize error. +* + LSTRES = ZERO + DO 130 I = 1, N + LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) + 130 CONTINUE + IF( LSTRES.NE.ZERO ) + $ FERR( J ) = FERR( J ) / LSTRES +* + 140 CONTINUE +* + RETURN +* +* End of DGERFS +* + END + SUBROUTINE DGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, + $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, + $ WORK, IWORK, INFO ) +* +* -- LAPACK driver routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER EQUED, FACT, TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS + DOUBLE PRECISION RCOND +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), C( * ), FERR( * ), R( * ), + $ WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGESVX uses the LU factorization to compute the solution to a real +* system of linear equations +* A * X = B, +* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. +* +* Error bounds on the solution and a condition estimate are also +* provided. +* +* Description +* =========== +* +* The following steps are performed: +* +* 1. If FACT = 'E', real scaling factors are computed to equilibrate +* the system: +* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B +* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B +* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B +* Whether or not the system will be equilibrated depends on the +* scaling of the matrix A, but if equilibration is used, A is +* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') +* or diag(C)*B (if TRANS = 'T' or 'C'). +* +* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the +* matrix A (after equilibration if FACT = 'E') as +* A = P * L * U, +* where P is a permutation matrix, L is a unit lower triangular +* matrix, and U is upper triangular. +* +* 3. If some U(i,i)=0, so that U is exactly singular, then the routine +* returns with INFO = i. Otherwise, the factored form of A is used +* to estimate the condition number of the matrix A. If the +* reciprocal of the condition number is less than machine precision, +* INFO = N+1 is returned as a warning, but the routine still goes on +* to solve for X and compute error bounds as described below. +* +* 4. The system of equations is solved for X using the factored form +* of A. +* +* 5. Iterative refinement is applied to improve the computed solution +* matrix and calculate error bounds and backward error estimates +* for it. +* +* 6. If equilibration was used, the matrix X is premultiplied by +* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so +* that it solves the original system before equilibration. +* +* Arguments +* ========= +* +* FACT (input) CHARACTER*1 +* Specifies whether or not the factored form of the matrix A is +* supplied on entry, and if not, whether the matrix A should be +* equilibrated before it is factored. +* = 'F': On entry, AF and IPIV contain the factored form of A. +* If EQUED is not 'N', the matrix A has been +* equilibrated with scaling factors given by R and C. +* A, AF, and IPIV are not modified. +* = 'N': The matrix A will be copied to AF and factored. +* = 'E': The matrix A will be equilibrated if necessary, then +* copied to AF and factored. +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Transpose) +* +* N (input) INTEGER +* The number of linear equations, i.e., the order of the +* matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is +* not 'N', then A must have been equilibrated by the scaling +* factors in R and/or C. A is not modified if FACT = 'F' or +* 'N', or if FACT = 'E' and EQUED = 'N' on exit. +* +* On exit, if EQUED .ne. 'N', A is scaled as follows: +* EQUED = 'R': A := diag(R) * A +* EQUED = 'C': A := A * diag(C) +* EQUED = 'B': A := diag(R) * A * diag(C). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) +* If FACT = 'F', then AF is an input argument and on entry +* contains the factors L and U from the factorization +* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then +* AF is the factored form of the equilibrated matrix A. +* +* If FACT = 'N', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the equilibrated matrix A (see the description of A for +* the form of the equilibrated matrix). +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input or output) INTEGER array, dimension (N) +* If FACT = 'F', then IPIV is an input argument and on entry +* contains the pivot indices from the factorization A = P*L*U +* as computed by DGETRF; row i of the matrix was interchanged +* with row IPIV(i). +* +* If FACT = 'N', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the equilibrated matrix A. +* +* EQUED (input or output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration (always true if FACT = 'N'). +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* EQUED is an input argument if FACT = 'F'; otherwise, it is an +* output argument. +* +* R (input or output) DOUBLE PRECISION array, dimension (N) +* The row scale factors for A. If EQUED = 'R' or 'B', A is +* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R +* is not accessed. R is an input argument if FACT = 'F'; +* otherwise, R is an output argument. If FACT = 'F' and +* EQUED = 'R' or 'B', each element of R must be positive. +* +* C (input or output) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. If EQUED = 'C' or 'B', A is +* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C +* is not accessed. C is an input argument if FACT = 'F'; +* otherwise, C is an output argument. If FACT = 'F' and +* EQUED = 'C' or 'B', each element of C must be positive. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the N-by-NRHS right hand side matrix B. +* On exit, +* if EQUED = 'N', B is not modified; +* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by +* diag(R)*B; +* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is +* overwritten by diag(C)*B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X +* to the original system of equations. Note that A and B are +* modified on exit if EQUED .ne. 'N', and the solution to the +* equilibrated system is inv(diag(C))*X if TRANS = 'N' and +* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' +* and EQUED = 'R' or 'B'. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* RCOND (output) DOUBLE PRECISION +* The estimate of the reciprocal condition number of the matrix +* A after equilibration (if done). If RCOND is less than the +* machine precision (in particular, if RCOND = 0), the matrix +* is singular to working precision. This condition is +* indicated by a return code of INFO > 0. +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) +* On exit, WORK(1) contains the reciprocal pivot growth +* factor norm(A)/norm(U). The "max absolute element" norm is +* used. If WORK(1) is much less than 1, then the stability +* of the LU factorization of the (equilibrated) matrix A +* could be poor. This also means that the solution X, condition +* estimator RCOND, and forward error bound FERR could be +* unreliable. If factorization fails with 0 0: if INFO = i, and i is +* <= N: U(i,i) is exactly zero. The factorization has +* been completed, but the factor U is exactly +* singular, so the solution and error bounds +* could not be computed. RCOND = 0 is returned. +* = N+1: U is nonsingular, but RCOND is less than machine +* precision, meaning that the matrix is singular +* to working precision. Nevertheless, the +* solution and error bounds are computed because +* there are a number of situations where the +* computed solution can be more accurate than the +* value of RCOND would suggest. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU + CHARACTER NORM + INTEGER I, INFEQU, J + DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, + $ ROWCND, RPVGRW, SMLNUM +* .. +* .. External Functions .. + LOGICAL LSAME + DOUBLE PRECISION DLAMCH, DLANGE, DLANTR + EXTERNAL LSAME, DLAMCH, DLANGE, DLANTR +* .. +* .. External Subroutines .. + EXTERNAL DGECON, DGEEQU, DGERFS, DGETRF, DGETRS, DLACPY, + $ DLAQGE, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + NOFACT = LSAME( FACT, 'N' ) + EQUIL = LSAME( FACT, 'E' ) + NOTRAN = LSAME( TRANS, 'N' ) + IF( NOFACT .OR. EQUIL ) THEN + EQUED = 'N' + ROWEQU = .FALSE. + COLEQU = .FALSE. + ELSE + ROWEQU = LSAME( EQUED, 'R' ) .OR. LSAME( EQUED, 'B' ) + COLEQU = LSAME( EQUED, 'C' ) .OR. LSAME( EQUED, 'B' ) + SMLNUM = DLAMCH( 'Safe minimum' ) + BIGNUM = ONE / SMLNUM + END IF +* +* Test the input parameters. +* + IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.LSAME( FACT, 'F' ) ) + $ THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( N.LT.0 ) THEN + INFO = -3 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -4 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -6 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -8 + ELSE IF( LSAME( FACT, 'F' ) .AND. .NOT. + $ ( ROWEQU .OR. COLEQU .OR. LSAME( EQUED, 'N' ) ) ) THEN + INFO = -10 + ELSE + IF( ROWEQU ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 10 J = 1, N + RCMIN = MIN( RCMIN, R( J ) ) + RCMAX = MAX( RCMAX, R( J ) ) + 10 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -11 + ELSE IF( N.GT.0 ) THEN + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + ROWCND = ONE + END IF + END IF + IF( COLEQU .AND. INFO.EQ.0 ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 20 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 20 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -12 + ELSE IF( N.GT.0 ) THEN + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + COLCND = ONE + END IF + END IF + IF( INFO.EQ.0 ) THEN + IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -14 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -16 + END IF + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGESVX', -INFO ) + RETURN + END IF +* + IF( EQUIL ) THEN +* +* Compute row and column scalings to equilibrate the matrix A. +* + CALL DGEEQU( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, INFEQU ) + IF( INFEQU.EQ.0 ) THEN +* +* Equilibrate the matrix. +* + CALL DLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) + ROWEQU = LSAME( EQUED, 'R' ) .OR. LSAME( EQUED, 'B' ) + COLEQU = LSAME( EQUED, 'C' ) .OR. LSAME( EQUED, 'B' ) + END IF + END IF +* +* Scale the right hand side. +* + IF( NOTRAN ) THEN + IF( ROWEQU ) THEN + DO 40 J = 1, NRHS + DO 30 I = 1, N + B( I, J ) = R( I )*B( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE IF( COLEQU ) THEN + DO 60 J = 1, NRHS + DO 50 I = 1, N + B( I, J ) = C( I )*B( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF +* + IF( NOFACT .OR. EQUIL ) THEN +* +* Compute the LU factorization of A. +* + CALL DLACPY( 'Full', N, N, A, LDA, AF, LDAF ) + CALL DGETRF( N, N, AF, LDAF, IPIV, INFO ) +* +* Return if INFO is non-zero. +* + IF( INFO.NE.0 ) THEN + IF( INFO.GT.0 ) THEN +* +* Compute the reciprocal pivot growth factor of the +* leading rank-deficient INFO columns of A. +* + RPVGRW = DLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, + $ WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = DLANGE( 'M', N, INFO, A, LDA, WORK ) / RPVGRW + END IF + WORK( 1 ) = RPVGRW + RCOND = ZERO + END IF + RETURN + END IF + END IF +* +* Compute the norm of the matrix A and the +* reciprocal pivot growth factor RPVGRW. +* + IF( NOTRAN ) THEN + NORM = '1' + ELSE + NORM = 'I' + END IF + ANORM = DLANGE( NORM, N, N, A, LDA, WORK ) + RPVGRW = DLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = DLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW + END IF +* +* Compute the reciprocal of the condition number of A. +* + CALL DGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO ) +* +* Set INFO = N+1 if the matrix is singular to working precision. +* + IF( RCOND.LT.DLAMCH( 'Epsilon' ) ) + $ INFO = N + 1 +* +* Compute the solution matrix X. +* + CALL DLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) + CALL DGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) +* +* Use iterative refinement to improve the computed solution and +* compute error bounds and backward error estimates for it. +* + CALL DGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, + $ LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* Transform the solution matrix X to a solution of the original +* system. +* + IF( NOTRAN ) THEN + IF( COLEQU ) THEN + DO 80 J = 1, NRHS + DO 70 I = 1, N + X( I, J ) = C( I )*X( I, J ) + 70 CONTINUE + 80 CONTINUE + DO 90 J = 1, NRHS + FERR( J ) = FERR( J ) / COLCND + 90 CONTINUE + END IF + ELSE IF( ROWEQU ) THEN + DO 110 J = 1, NRHS + DO 100 I = 1, N + X( I, J ) = R( I )*X( I, J ) + 100 CONTINUE + 110 CONTINUE + DO 120 J = 1, NRHS + FERR( J ) = FERR( J ) / ROWCND + 120 CONTINUE + END IF +* + WORK( 1 ) = RPVGRW + RETURN +* +* End of DGESVX +* + END + SUBROUTINE DGETF2( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETF2 computes an LU factorization of a general m-by-n matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 2 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the m by n matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* > 0: if INFO = k, U(k,k) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER J, JP +* .. +* .. External Functions .. + INTEGER IDAMAX + EXTERNAL IDAMAX +* .. +* .. External Subroutines .. + EXTERNAL DGER, DSCAL, DSWAP, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETF2', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* + DO 10 J = 1, MIN( M, N ) +* +* Find pivot and test for singularity. +* + JP = J - 1 + IDAMAX( M-J+1, A( J, J ), 1 ) + IPIV( J ) = JP + IF( A( JP, J ).NE.ZERO ) THEN +* +* Apply the interchange to columns 1:N. +* + IF( JP.NE.J ) + $ CALL DSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) +* +* Compute elements J+1:M of J-th column. +* + IF( J.LT.M ) + $ CALL DSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) +* + ELSE IF( INFO.EQ.0 ) THEN +* + INFO = J + END IF +* + IF( J.LT.MIN( M, N ) ) THEN +* +* Update trailing submatrix. +* + CALL DGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1 ), LDA, + $ A( J+1, J+1 ), LDA ) + END IF + 10 CONTINUE + RETURN +* +* End of DGETF2 +* + END + SUBROUTINE DGETRF( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETRF computes an LU factorization of a general M-by-N matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 3 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M-by-N matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, U(i,i) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, IINFO, J, JB, NB +* .. +* .. External Subroutines .. + EXTERNAL DGEMM, DGETF2, DLASWP, DTRSM, XERBLA +* .. +* .. External Functions .. + INTEGER ILAENV + EXTERNAL ILAENV +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETRF', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* +* Determine the block size for this environment. +* + NB = ILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) + IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN +* +* Use unblocked code. +* + CALL DGETF2( M, N, A, LDA, IPIV, INFO ) + ELSE +* +* Use blocked code. +* + DO 20 J = 1, MIN( M, N ), NB + JB = MIN( MIN( M, N )-J+1, NB ) +* +* Factor diagonal and subdiagonal blocks and test for exact +* singularity. +* + CALL DGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) +* +* Adjust INFO and the pivot indices. +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO + J - 1 + DO 10 I = J, MIN( M, J+JB-1 ) + IPIV( I ) = J - 1 + IPIV( I ) + 10 CONTINUE +* +* Apply interchanges to columns 1:J-1. +* + CALL DLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) +* + IF( J+JB.LE.N ) THEN +* +* Apply interchanges to columns J+JB:N. +* + CALL DLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, + $ IPIV, 1 ) +* +* Compute block row of U. +* + CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', JB, + $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), + $ LDA ) + IF( J+JB.LE.M ) THEN +* +* Update trailing submatrix. +* + CALL DGEMM( 'No transpose', 'No transpose', M-J-JB+1, + $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, + $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), + $ LDA ) + END IF + END IF + 20 CONTINUE + END IF + RETURN +* +* End of DGETRF +* + END + SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDB, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DGETRS solves a system of linear equations +* A * X = B or A' * X = B +* with a general N-by-N matrix A using the LU factorization computed +* by DGETRF. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A'* X = B (Transpose) +* = 'C': A'* X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the right hand side matrix B. +* On exit, the solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL DLASWP, DTRSM, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = LSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) + $ RETURN +* + IF( NOTRAN ) THEN +* +* Solve A * X = B. +* +* Apply row interchanges to the right hand sides. +* + CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) +* +* Solve L*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve U*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, + $ NRHS, ONE, A, LDA, B, LDB ) + ELSE +* +* Solve A' * X = B. +* +* Solve U'*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve L'*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N, NRHS, ONE, + $ A, LDA, B, LDB ) +* +* Apply row interchanges to the solution vectors. +* + CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) + END IF +* + RETURN +* +* End of DGETRS +* + END + SUBROUTINE DLABAD( SMALL, LARGE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION LARGE, SMALL +* .. +* +* Purpose +* ======= +* +* DLABAD takes as input the values computed by DLAMCH for underflow and +* overflow, and returns the square root of each of these values if the +* log of LARGE is sufficiently large. This subroutine is intended to +* identify machines with a large exponent range, such as the Crays, and +* redefine the underflow and overflow limits to be the square roots of +* the values computed by DLAMCH. This subroutine is needed because +* DLAMCH does not compensate for poor arithmetic in the upper half of +* the exponent range, as is found on a Cray. +* +* Arguments +* ========= +* +* SMALL (input/output) DOUBLE PRECISION +* On entry, the underflow threshold as computed by DLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of SMALL, otherwise unchanged. +* +* LARGE (input/output) DOUBLE PRECISION +* On entry, the overflow threshold as computed by DLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of LARGE, otherwise unchanged. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC LOG10, SQRT +* .. +* .. Executable Statements .. +* +* If it looks like we're on a Cray, take the square root of +* SMALL and LARGE to avoid overflow and underflow problems. +* + IF( LOG10( LARGE ).GT.2000.D0 ) THEN + SMALL = SQRT( SMALL ) + LARGE = SQRT( LARGE ) + END IF +* + RETURN +* +* End of DLABAD +* + END + SUBROUTINE DLACON( N, V, X, ISGN, EST, KASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + INTEGER KASE, N + DOUBLE PRECISION EST +* .. +* .. Array Arguments .. + INTEGER ISGN( * ) + DOUBLE PRECISION V( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DLACON estimates the 1-norm of a square, real matrix A. +* Reverse communication is used for evaluating matrix-vector products. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The order of the matrix. N >= 1. +* +* V (workspace) DOUBLE PRECISION array, dimension (N) +* On the final return, V = A*W, where EST = norm(V)/norm(W) +* (W is not returned). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On an intermediate return, X should be overwritten by +* A * X, if KASE=1, +* A' * X, if KASE=2, +* and DLACON must be re-called with all the other parameters +* unchanged. +* +* ISGN (workspace) INTEGER array, dimension (N) +* +* EST (output) DOUBLE PRECISION +* An estimate (a lower bound) for norm(A). +* +* KASE (input/output) INTEGER +* On the initial call to DLACON, KASE should be 0. +* On an intermediate return, KASE will be 1 or 2, indicating +* whether X should be overwritten by A * X or A' * X. +* On the final return from DLACON, KASE will again be 0. +* +* Further Details +* ======= ======= +* +* Contributed by Nick Higham, University of Manchester. +* Originally named SONEST, dated March 16, 1988. +* +* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of +* a real or complex matrix, with applications to condition estimation", +* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO, ONE, TWO + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, ITER, J, JLAST, JUMP + DOUBLE PRECISION ALTSGN, ESTOLD, TEMP +* .. +* .. External Functions .. + INTEGER IDAMAX + DOUBLE PRECISION DASUM + EXTERNAL IDAMAX, DASUM +* .. +* .. External Subroutines .. + EXTERNAL DCOPY +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, NINT, SIGN +* .. +* .. Save statement .. + SAVE +* .. +* .. Executable Statements .. +* + IF( KASE.EQ.0 ) THEN + DO 10 I = 1, N + X( I ) = ONE / DBLE( N ) + 10 CONTINUE + KASE = 1 + JUMP = 1 + RETURN + END IF +* + GO TO ( 20, 40, 70, 110, 140 )JUMP +* +* ................ ENTRY (JUMP = 1) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. +* + 20 CONTINUE + IF( N.EQ.1 ) THEN + V( 1 ) = X( 1 ) + EST = ABS( V( 1 ) ) +* ... QUIT + GO TO 150 + END IF + EST = DASUM( N, X, 1 ) +* + DO 30 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 30 CONTINUE + KASE = 2 + JUMP = 2 + RETURN +* +* ................ ENTRY (JUMP = 2) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 40 CONTINUE + J = IDAMAX( N, X, 1 ) + ITER = 2 +* +* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. +* + 50 CONTINUE + DO 60 I = 1, N + X( I ) = ZERO + 60 CONTINUE + X( J ) = ONE + KASE = 1 + JUMP = 3 + RETURN +* +* ................ ENTRY (JUMP = 3) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 70 CONTINUE + CALL DCOPY( N, X, 1, V, 1 ) + ESTOLD = EST + EST = DASUM( N, V, 1 ) + DO 80 I = 1, N + IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) + $ GO TO 90 + 80 CONTINUE +* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. + GO TO 120 +* + 90 CONTINUE +* TEST FOR CYCLING. + IF( EST.LE.ESTOLD ) + $ GO TO 120 +* + DO 100 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 100 CONTINUE + KASE = 2 + JUMP = 4 + RETURN +* +* ................ ENTRY (JUMP = 4) +* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 110 CONTINUE + JLAST = J + J = IDAMAX( N, X, 1 ) + IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN + ITER = ITER + 1 + GO TO 50 + END IF +* +* ITERATION COMPLETE. FINAL STAGE. +* + 120 CONTINUE + ALTSGN = ONE + DO 130 I = 1, N + X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) + ALTSGN = -ALTSGN + 130 CONTINUE + KASE = 1 + JUMP = 5 + RETURN +* +* ................ ENTRY (JUMP = 5) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 140 CONTINUE + TEMP = TWO*( DASUM( N, X, 1 ) / DBLE( 3*N ) ) + IF( TEMP.GT.EST ) THEN + CALL DCOPY( N, X, 1, V, 1 ) + EST = TEMP + END IF +* + 150 CONTINUE + KASE = 0 + RETURN +* +* End of DLACON +* + END + SUBROUTINE DLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DLACPY copies all or part of a two-dimensional matrix A to another +* matrix B. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies the part of the matrix A to be copied to B. +* = 'U': Upper triangular part +* = 'L': Lower triangular part +* Otherwise: All of the matrix A +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. If UPLO = 'U', only the upper triangle +* or trapezoid is accessed; if UPLO = 'L', only the lower +* triangle or trapezoid is accessed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* B (output) DOUBLE PRECISION array, dimension (LDB,N) +* On exit, B = A in the locations specified by UPLO. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,M). +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, J +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC MIN +* .. +* .. Executable Statements .. +* + IF( LSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( J, M ) + B( I, J ) = A( I, J ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( LSAME( UPLO, 'L' ) ) THEN + DO 40 J = 1, N + DO 30 I = J, M + B( I, J ) = A( I, J ) + 30 CONTINUE + 40 CONTINUE + ELSE + DO 60 J = 1, N + DO 50 I = 1, M + B( I, J ) = A( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF + RETURN +* +* End of DLACPY +* + END + DOUBLE PRECISION FUNCTION DLAMCH( CMACH ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER CMACH +* .. +* +* Purpose +* ======= +* +* DLAMCH determines double precision machine parameters. +* +* Arguments +* ========= +* +* CMACH (input) CHARACTER*1 +* Specifies the value to be returned by DLAMCH: +* = 'E' or 'e', DLAMCH := eps +* = 'S' or 's , DLAMCH := sfmin +* = 'B' or 'b', DLAMCH := base +* = 'P' or 'p', DLAMCH := eps*base +* = 'N' or 'n', DLAMCH := t +* = 'R' or 'r', DLAMCH := rnd +* = 'M' or 'm', DLAMCH := emin +* = 'U' or 'u', DLAMCH := rmin +* = 'L' or 'l', DLAMCH := emax +* = 'O' or 'o', DLAMCH := rmax +* +* where +* +* eps = relative machine precision +* sfmin = safe minimum, such that 1/sfmin does not overflow +* base = base of the machine +* prec = eps*base +* t = number of (base) digits in the mantissa +* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise +* emin = minimum exponent before (gradual) underflow +* rmin = underflow threshold - base**(emin-1) +* emax = largest exponent before overflow +* rmax = overflow threshold - (base**emax)*(1-eps) +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL FIRST, LRND + INTEGER BETA, IMAX, IMIN, IT + DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, + $ RND, SFMIN, SMALL, T +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL DLAMC2 +* .. +* .. Save statement .. + SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, + $ EMAX, RMAX, PREC +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + CALL DLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) + BASE = BETA + T = IT + IF( LRND ) THEN + RND = ONE + EPS = ( BASE**( 1-IT ) ) / 2 + ELSE + RND = ZERO + EPS = BASE**( 1-IT ) + END IF + PREC = EPS*BASE + EMIN = IMIN + EMAX = IMAX + SFMIN = RMIN + SMALL = ONE / RMAX + IF( SMALL.GE.SFMIN ) THEN +* +* Use SMALL plus a bit, to avoid the possibility of rounding +* causing overflow when computing 1/sfmin. +* + SFMIN = SMALL*( ONE+EPS ) + END IF + END IF +* + IF( LSAME( CMACH, 'E' ) ) THEN + RMACH = EPS + ELSE IF( LSAME( CMACH, 'S' ) ) THEN + RMACH = SFMIN + ELSE IF( LSAME( CMACH, 'B' ) ) THEN + RMACH = BASE + ELSE IF( LSAME( CMACH, 'P' ) ) THEN + RMACH = PREC + ELSE IF( LSAME( CMACH, 'N' ) ) THEN + RMACH = T + ELSE IF( LSAME( CMACH, 'R' ) ) THEN + RMACH = RND + ELSE IF( LSAME( CMACH, 'M' ) ) THEN + RMACH = EMIN + ELSE IF( LSAME( CMACH, 'U' ) ) THEN + RMACH = RMIN + ELSE IF( LSAME( CMACH, 'L' ) ) THEN + RMACH = EMAX + ELSE IF( LSAME( CMACH, 'O' ) ) THEN + RMACH = RMAX + END IF +* + DLAMCH = RMACH + RETURN +* +* End of DLAMCH +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC1( BETA, T, RND, IEEE1 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE1, RND + INTEGER BETA, T +* .. +* +* Purpose +* ======= +* +* DLAMC1 determines the machine parameters given by BETA, T, RND, and +* IEEE1. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* IEEE1 (output) LOGICAL +* Specifies whether rounding appears to be done in the IEEE +* 'round to nearest' style. +* +* Further Details +* =============== +* +* The routine is based on the routine ENVRON by Malcolm and +* incorporates suggestions by Gentleman and Marovich. See +* +* Malcolm M. A. (1972) Algorithms to reveal properties of +* floating-point arithmetic. Comms. of the ACM, 15, 949-951. +* +* Gentleman W. M. and Marovich S. B. (1974) More on algorithms +* that reveal properties of floating point arithmetic units. +* Comms. of the ACM, 17, 276-277. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, LIEEE1, LRND + INTEGER LBETA, LT + DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Save statement .. + SAVE FIRST, LIEEE1, LBETA, LRND, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ONE = 1 +* +* LBETA, LIEEE1, LT and LRND are the local values of BETA, +* IEEE1, T and RND. +* +* Throughout this routine we use the function DLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* Compute a = 2.0**m with the smallest positive integer m such +* that +* +* fl( a + 1.0 ) = a. +* + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 10 CONTINUE + IF( C.EQ.ONE ) THEN + A = 2*A + C = DLAMC3( A, ONE ) + C = DLAMC3( C, -A ) + GO TO 10 + END IF +*+ END WHILE +* +* Now compute b = 2.0**m with the smallest positive integer m +* such that +* +* fl( a + b ) .gt. a. +* + B = 1 + C = DLAMC3( A, B ) +* +*+ WHILE( C.EQ.A )LOOP + 20 CONTINUE + IF( C.EQ.A ) THEN + B = 2*B + C = DLAMC3( A, B ) + GO TO 20 + END IF +*+ END WHILE +* +* Now compute the base. a and c are neighbouring floating point +* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so +* their difference is beta. Adding 0.25 to c is to ensure that it +* is truncated to beta and not ( beta - 1 ). +* + QTR = ONE / 4 + SAVEC = C + C = DLAMC3( C, -A ) + LBETA = C + QTR +* +* Now determine whether rounding or chopping occurs, by adding a +* bit less than beta/2 and a bit more than beta/2 to a. +* + B = LBETA + F = DLAMC3( B / 2, -B / 100 ) + C = DLAMC3( F, A ) + IF( C.EQ.A ) THEN + LRND = .TRUE. + ELSE + LRND = .FALSE. + END IF + F = DLAMC3( B / 2, B / 100 ) + C = DLAMC3( F, A ) + IF( ( LRND ) .AND. ( C.EQ.A ) ) + $ LRND = .FALSE. +* +* Try and decide whether rounding is done in the IEEE 'round to +* nearest' style. B/2 is half a unit in the last place of the two +* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit +* zero, and SAVEC is odd. Thus adding B/2 to A should not change +* A, but adding B/2 to SAVEC should change SAVEC. +* + T1 = DLAMC3( B / 2, A ) + T2 = DLAMC3( B / 2, SAVEC ) + LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND +* +* Now find the mantissa, t. It should be the integer part of +* log to the base beta of a, however it is safer to determine t +* by powering. So we find t as the smallest positive integer for +* which +* +* fl( beta**t + 1.0 ) = 1.0. +* + LT = 0 + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 30 CONTINUE + IF( C.EQ.ONE ) THEN + LT = LT + 1 + A = A*LBETA + C = DLAMC3( A, ONE ) + C = DLAMC3( C, -A ) + GO TO 30 + END IF +*+ END WHILE +* + END IF +* + BETA = LBETA + T = LT + RND = LRND + IEEE1 = LIEEE1 + RETURN +* +* End of DLAMC1 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL RND + INTEGER BETA, EMAX, EMIN, T + DOUBLE PRECISION EPS, RMAX, RMIN +* .. +* +* Purpose +* ======= +* +* DLAMC2 determines the machine parameters specified in its argument +* list. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* EPS (output) DOUBLE PRECISION +* The smallest positive number such that +* +* fl( 1.0 - EPS ) .LT. 1.0, +* +* where fl denotes the computed value. +* +* EMIN (output) INTEGER +* The minimum exponent before (gradual) underflow occurs. +* +* RMIN (output) DOUBLE PRECISION +* The smallest normalized number for the machine, given by +* BASE**( EMIN - 1 ), where BASE is the floating point value +* of BETA. +* +* EMAX (output) INTEGER +* The maximum exponent before overflow occurs. +* +* RMAX (output) DOUBLE PRECISION +* The largest positive number for the machine, given by +* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point +* value of BETA. +* +* Further Details +* =============== +* +* The computation of EPS is based on a routine PARANOIA by +* W. Kahan of the University of California at Berkeley. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND + INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, + $ NGNMIN, NGPMIN + DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, + $ SIXTH, SMALL, THIRD, TWO, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. External Subroutines .. + EXTERNAL DLAMC1, DLAMC4, DLAMC5 +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Save statement .. + SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, + $ LRMIN, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / , IWARN / .FALSE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ZERO = 0 + ONE = 1 + TWO = 2 +* +* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of +* BETA, T, RND, EPS, EMIN and RMIN. +* +* Throughout this routine we use the function DLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* DLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. +* + CALL DLAMC1( LBETA, LT, LRND, LIEEE1 ) +* +* Start to find EPS. +* + B = LBETA + A = B**( -LT ) + LEPS = A +* +* Try some tricks to see whether or not this is the correct EPS. +* + B = TWO / 3 + HALF = ONE / 2 + SIXTH = DLAMC3( B, -HALF ) + THIRD = DLAMC3( SIXTH, SIXTH ) + B = DLAMC3( THIRD, -HALF ) + B = DLAMC3( B, SIXTH ) + B = ABS( B ) + IF( B.LT.LEPS ) + $ B = LEPS +* + LEPS = 1 +* +*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP + 10 CONTINUE + IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN + LEPS = B + C = DLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) + C = DLAMC3( HALF, -C ) + B = DLAMC3( HALF, C ) + C = DLAMC3( HALF, -B ) + B = DLAMC3( HALF, C ) + GO TO 10 + END IF +*+ END WHILE +* + IF( A.LT.LEPS ) + $ LEPS = A +* +* Computation of EPS complete. +* +* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). +* Keep dividing A by BETA until (gradual) underflow occurs. This +* is detected when we cannot recover the previous A. +* + RBASE = ONE / LBETA + SMALL = ONE + DO 20 I = 1, 3 + SMALL = DLAMC3( SMALL*RBASE, ZERO ) + 20 CONTINUE + A = DLAMC3( ONE, SMALL ) + CALL DLAMC4( NGPMIN, ONE, LBETA ) + CALL DLAMC4( NGNMIN, -ONE, LBETA ) + CALL DLAMC4( GPMIN, A, LBETA ) + CALL DLAMC4( GNMIN, -A, LBETA ) + IEEE = .FALSE. +* + IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN + IF( NGPMIN.EQ.GPMIN ) THEN + LEMIN = NGPMIN +* ( Non twos-complement machines, no gradual underflow; +* e.g., VAX ) + ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN + LEMIN = NGPMIN - 1 + LT + IEEE = .TRUE. +* ( Non twos-complement machines, with gradual underflow; +* e.g., IEEE standard followers ) + ELSE + LEMIN = MIN( NGPMIN, GPMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN + IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) +* ( Twos-complement machines, no gradual underflow; +* e.g., CYBER 205 ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. + $ ( GPMIN.EQ.GNMIN ) ) THEN + IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT +* ( Twos-complement machines with gradual underflow; +* no known machine ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE + LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +*** +* Comment out this if block if EMIN is ok + IF( IWARN ) THEN + FIRST = .TRUE. + WRITE( 6, FMT = 9999 )LEMIN + END IF +*** +* +* Assume IEEE arithmetic if we found denormalised numbers above, +* or if arithmetic seems to round in the IEEE style, determined +* in routine DLAMC1. A true IEEE machine should have both things +* true; however, faulty machines may have one or the other. +* + IEEE = IEEE .OR. LIEEE1 +* +* Compute RMIN by successive division by BETA. We could compute +* RMIN as BASE**( EMIN - 1 ), but some machines underflow during +* this computation. +* + LRMIN = 1 + DO 30 I = 1, 1 - LEMIN + LRMIN = DLAMC3( LRMIN*RBASE, ZERO ) + 30 CONTINUE +* +* Finally, call DLAMC5 to compute EMAX and RMAX. +* + CALL DLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) + END IF +* + BETA = LBETA + T = LT + RND = LRND + EPS = LEPS + EMIN = LEMIN + RMIN = LRMIN + EMAX = LEMAX + RMAX = LRMAX +* + RETURN +* + 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', + $ ' EMIN = ', I8, / + $ ' If, after inspection, the value EMIN looks', + $ ' acceptable please comment out ', + $ / ' the IF block as marked within the code of routine', + $ ' DLAMC2,', / ' otherwise supply EMIN explicitly.', / ) +* +* End of DLAMC2 +* + END +* +************************************************************************ +* + DOUBLE PRECISION FUNCTION DLAMC3( A, B ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION A, B +* .. +* +* Purpose +* ======= +* +* DLAMC3 is intended to force A and B to be stored prior to doing +* the addition of A and B , for use in situations where optimizers +* might hold one of these in a register. +* +* Arguments +* ========= +* +* A, B (input) DOUBLE PRECISION +* The values A and B. +* +* ===================================================================== +* +* .. Executable Statements .. +* + DLAMC3 = A + B +* + RETURN +* +* End of DLAMC3 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC4( EMIN, START, BASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + INTEGER BASE, EMIN + DOUBLE PRECISION START +* .. +* +* Purpose +* ======= +* +* DLAMC4 is a service routine for DLAMC2. +* +* Arguments +* ========= +* +* EMIN (output) EMIN +* The minimum exponent before (gradual) underflow, computed by +* setting A = START and dividing by BASE until the previous A +* can not be recovered. +* +* START (input) DOUBLE PRECISION +* The starting point for determining EMIN. +* +* BASE (input) INTEGER +* The base of the machine. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I + DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Executable Statements .. +* + A = START + ONE = 1 + RBASE = ONE / BASE + ZERO = 0 + EMIN = 1 + B1 = DLAMC3( A*RBASE, ZERO ) + C1 = A + C2 = A + D1 = A + D2 = A +*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. +* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP + 10 CONTINUE + IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. + $ ( D2.EQ.A ) ) THEN + EMIN = EMIN - 1 + A = B1 + B1 = DLAMC3( A / BASE, ZERO ) + C1 = DLAMC3( B1*BASE, ZERO ) + D1 = ZERO + DO 20 I = 1, BASE + D1 = D1 + B1 + 20 CONTINUE + B2 = DLAMC3( A*RBASE, ZERO ) + C2 = DLAMC3( B2 / RBASE, ZERO ) + D2 = ZERO + DO 30 I = 1, BASE + D2 = D2 + B2 + 30 CONTINUE + GO TO 10 + END IF +*+ END WHILE +* + RETURN +* +* End of DLAMC4 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE + INTEGER BETA, EMAX, EMIN, P + DOUBLE PRECISION RMAX +* .. +* +* Purpose +* ======= +* +* DLAMC5 attempts to compute RMAX, the largest machine floating-point +* number, without overflow. It assumes that EMAX + abs(EMIN) sum +* approximately to a power of 2. It will fail on machines where this +* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, +* EMAX = 28718). It will also fail if the value supplied for EMIN is +* too large (i.e. too close to zero), probably with overflow. +* +* Arguments +* ========= +* +* BETA (input) INTEGER +* The base of floating-point arithmetic. +* +* P (input) INTEGER +* The number of base BETA digits in the mantissa of a +* floating-point value. +* +* EMIN (input) INTEGER +* The minimum exponent before (gradual) underflow. +* +* IEEE (input) LOGICAL +* A logical flag specifying whether or not the arithmetic +* system is thought to comply with the IEEE standard. +* +* EMAX (output) INTEGER +* The largest exponent before overflow +* +* RMAX (output) DOUBLE PRECISION +* The largest machine floating-point number. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) +* .. +* .. Local Scalars .. + INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP + DOUBLE PRECISION OLDY, RECBAS, Y, Z +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Intrinsic Functions .. + INTRINSIC MOD +* .. +* .. Executable Statements .. +* +* First compute LEXP and UEXP, two powers of 2 that bound +* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum +* approximately to the bound that is closest to abs(EMIN). +* (EMAX is the exponent of the required number RMAX). +* + LEXP = 1 + EXBITS = 1 + 10 CONTINUE + TRY = LEXP*2 + IF( TRY.LE.( -EMIN ) ) THEN + LEXP = TRY + EXBITS = EXBITS + 1 + GO TO 10 + END IF + IF( LEXP.EQ.-EMIN ) THEN + UEXP = LEXP + ELSE + UEXP = TRY + EXBITS = EXBITS + 1 + END IF +* +* Now -LEXP is less than or equal to EMIN, and -UEXP is greater +* than or equal to EMIN. EXBITS is the number of bits needed to +* store the exponent. +* + IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN + EXPSUM = 2*LEXP + ELSE + EXPSUM = 2*UEXP + END IF +* +* EXPSUM is the exponent range, approximately equal to +* EMAX - EMIN + 1 . +* + EMAX = EXPSUM + EMIN - 1 + NBITS = 1 + EXBITS + P +* +* NBITS is the total number of bits needed to store a +* floating-point number. +* + IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN +* +* Either there are an odd number of bits used to store a +* floating-point number, which is unlikely, or some bits are +* not used in the representation of numbers, which is possible, +* (e.g. Cray machines) or the mantissa has an implicit bit, +* (e.g. IEEE machines, Dec Vax machines), which is perhaps the +* most likely. We have to assume the last alternative. +* If this is true, then we need to reduce EMAX by one because +* there must be some way of representing zero in an implicit-bit +* system. On machines like Cray, we are reducing EMAX by one +* unnecessarily. +* + EMAX = EMAX - 1 + END IF +* + IF( IEEE ) THEN +* +* Assume we are on an IEEE machine which reserves one exponent +* for infinity and NaN. +* + EMAX = EMAX - 1 + END IF +* +* Now create RMAX, the largest machine number, which should +* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . +* +* First compute 1.0 - BETA**(-P), being careful that the +* result is less than 1.0 . +* + RECBAS = ONE / BETA + Z = BETA - ONE + Y = ZERO + DO 20 I = 1, P + Z = Z*RECBAS + IF( Y.LT.ONE ) + $ OLDY = Y + Y = DLAMC3( Y, Z ) + 20 CONTINUE + IF( Y.GE.ONE ) + $ Y = OLDY +* +* Now multiply by BETA**EMAX to get RMAX. +* + DO 30 I = 1, EMAX + Y = DLAMC3( Y*BETA, ZERO ) + 30 CONTINUE +* + RMAX = Y + RETURN +* +* End of DLAMC5 +* + END + DOUBLE PRECISION FUNCTION DLANGE( NORM, M, N, A, LDA, WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANGE returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* real matrix A. +* +* Description +* =========== +* +* DLANGE returns the value +* +* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANGE as described +* above. +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. When M = 0, +* DLANGE is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. When N = 0, +* DLANGE is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL DLASSQ +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( LSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + VALUE = ZERO + DO 20 J = 1, N + DO 10 I = 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( ( LSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + DO 40 J = 1, N + SUM = ZERO + DO 30 I = 1, M + SUM = SUM + ABS( A( I, J ) ) + 30 CONTINUE + VALUE = MAX( VALUE, SUM ) + 40 CONTINUE + ELSE IF( LSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + DO 50 I = 1, M + WORK( I ) = ZERO + 50 CONTINUE + DO 70 J = 1, N + DO 60 I = 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 60 CONTINUE + 70 CONTINUE + VALUE = ZERO + DO 80 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 80 CONTINUE + ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN +* +* Find normF(A). +* + SCALE = ZERO + SUM = ONE + DO 90 J = 1, N + CALL DLASSQ( M, A( 1, J ), 1, SCALE, SUM ) + 90 CONTINUE + VALUE = SCALE*SQRT( SUM ) + END IF +* + DLANGE = VALUE + RETURN +* +* End of DLANGE +* + END + DOUBLE PRECISION FUNCTION DLANTR( NORM, UPLO, DIAG, M, N, A, LDA, + $ WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORM, UPLO + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANTR returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* trapezoidal or triangular matrix A. +* +* Description +* =========== +* +* DLANTR returns the value +* +* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANTR as described +* above. +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower trapezoidal. +* = 'U': Upper trapezoidal +* = 'L': Lower trapezoidal +* Note that A is triangular instead of trapezoidal if M = N. +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A has unit diagonal. +* = 'N': Non-unit diagonal +* = 'U': Unit diagonal +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0, and if +* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0, and if +* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The trapezoidal matrix A (A is triangular if M = N). +* If UPLO = 'U', the leading m by n upper trapezoidal part of +* the array A contains the upper trapezoidal matrix, and the +* strictly lower triangular part of A is not referenced. +* If UPLO = 'L', the leading m by n lower trapezoidal part of +* the array A contains the lower trapezoidal matrix, and the +* strictly upper triangular part of A is not referenced. Note +* that when DIAG = 'U', the diagonal elements of A are not +* referenced and are assumed to be one. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UDIAG + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL DLASSQ +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( LSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + IF( LSAME( DIAG, 'U' ) ) THEN + VALUE = ONE + IF( LSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( M, J-1 ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40 J = 1, N + DO 30 I = J + 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE + VALUE = ZERO + IF( LSAME( UPLO, 'U' ) ) THEN + DO 60 J = 1, N + DO 50 I = 1, MIN( M, J ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 50 CONTINUE + 60 CONTINUE + ELSE + DO 80 J = 1, N + DO 70 I = J, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 70 CONTINUE + 80 CONTINUE + END IF + END IF + ELSE IF( ( LSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + UDIAG = LSAME( DIAG, 'U' ) + IF( LSAME( UPLO, 'U' ) ) THEN + DO 110 J = 1, N + IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN + SUM = ONE + DO 90 I = 1, J - 1 + SUM = SUM + ABS( A( I, J ) ) + 90 CONTINUE + ELSE + SUM = ZERO + DO 100 I = 1, MIN( M, J ) + SUM = SUM + ABS( A( I, J ) ) + 100 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 110 CONTINUE + ELSE + DO 140 J = 1, N + IF( UDIAG ) THEN + SUM = ONE + DO 120 I = J + 1, M + SUM = SUM + ABS( A( I, J ) ) + 120 CONTINUE + ELSE + SUM = ZERO + DO 130 I = J, M + SUM = SUM + ABS( A( I, J ) ) + 130 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 140 CONTINUE + END IF + ELSE IF( LSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + IF( LSAME( UPLO, 'U' ) ) THEN + IF( LSAME( DIAG, 'U' ) ) THEN + DO 150 I = 1, M + WORK( I ) = ONE + 150 CONTINUE + DO 170 J = 1, N + DO 160 I = 1, MIN( M, J-1 ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 160 CONTINUE + 170 CONTINUE + ELSE + DO 180 I = 1, M + WORK( I ) = ZERO + 180 CONTINUE + DO 200 J = 1, N + DO 190 I = 1, MIN( M, J ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 190 CONTINUE + 200 CONTINUE + END IF + ELSE + IF( LSAME( DIAG, 'U' ) ) THEN + DO 210 I = 1, N + WORK( I ) = ONE + 210 CONTINUE + DO 220 I = N + 1, M + WORK( I ) = ZERO + 220 CONTINUE + DO 240 J = 1, N + DO 230 I = J + 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 230 CONTINUE + 240 CONTINUE + ELSE + DO 250 I = 1, M + WORK( I ) = ZERO + 250 CONTINUE + DO 270 J = 1, N + DO 260 I = J, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 260 CONTINUE + 270 CONTINUE + END IF + END IF + VALUE = ZERO + DO 280 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 280 CONTINUE + ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN +* +* Find normF(A). +* + IF( LSAME( UPLO, 'U' ) ) THEN + IF( LSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 290 J = 2, N + CALL DLASSQ( MIN( M, J-1 ), A( 1, J ), 1, SCALE, SUM ) + 290 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 300 J = 1, N + CALL DLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) + 300 CONTINUE + END IF + ELSE + IF( LSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 310 J = 1, N + CALL DLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, + $ SUM ) + 310 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 320 J = 1, N + CALL DLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) + 320 CONTINUE + END IF + END IF + VALUE = SCALE*SQRT( SUM ) + END IF +* + DLANTR = VALUE + RETURN +* +* End of DLANTR +* + END + SUBROUTINE DLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER EQUED + INTEGER LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DLAQGE equilibrates a general M by N matrix A using the row and +* scaling factors in the vectors R and C. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M by N matrix A. +* On exit, the equilibrated matrix. See EQUED for the form of +* the equilibrated matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* R (input) DOUBLE PRECISION array, dimension (M) +* The row scale factors for A. +* +* C (input) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. +* +* ROWCND (input) DOUBLE PRECISION +* Ratio of the smallest R(i) to the largest R(i). +* +* COLCND (input) DOUBLE PRECISION +* Ratio of the smallest C(i) to the largest C(i). +* +* AMAX (input) DOUBLE PRECISION +* Absolute value of largest matrix entry. +* +* EQUED (output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* +* Internal Parameters +* =================== +* +* THRESH is a threshold value used to decide if row or column scaling +* should be done based on the ratio of the row or column scaling +* factors. If ROWCND < THRESH, row scaling is done, and if +* COLCND < THRESH, column scaling is done. +* +* LARGE and SMALL are threshold values used to decide if row scaling +* should be done based on the absolute size of the largest matrix +* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, THRESH + PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION CJ, LARGE, SMALL +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( M.LE.0 .OR. N.LE.0 ) THEN + EQUED = 'N' + RETURN + END IF +* +* Initialize LARGE and SMALL. +* + SMALL = DLAMCH( 'Safe minimum' ) / DLAMCH( 'Precision' ) + LARGE = ONE / SMALL +* + IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) + $ THEN +* +* No row scaling +* + IF( COLCND.GE.THRESH ) THEN +* +* No column scaling +* + EQUED = 'N' + ELSE +* +* Column scaling +* + DO 20 J = 1, N + CJ = C( J ) + DO 10 I = 1, M + A( I, J ) = CJ*A( I, J ) + 10 CONTINUE + 20 CONTINUE + EQUED = 'C' + END IF + ELSE IF( COLCND.GE.THRESH ) THEN +* +* Row scaling, no column scaling +* + DO 40 J = 1, N + DO 30 I = 1, M + A( I, J ) = R( I )*A( I, J ) + 30 CONTINUE + 40 CONTINUE + EQUED = 'R' + ELSE +* +* Row and column scaling +* + DO 60 J = 1, N + CJ = C( J ) + DO 50 I = 1, M + A( I, J ) = CJ*R( I )*A( I, J ) + 50 CONTINUE + 60 CONTINUE + EQUED = 'B' + END IF +* + RETURN +* +* End of DLAQGE +* + END + SUBROUTINE DLASSQ( N, X, INCX, SCALE, SUMSQ ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SCALE, SUMSQ +* .. +* .. Array Arguments .. + DOUBLE PRECISION X( * ) +* .. +* +* Purpose +* ======= +* +* DLASSQ returns the values scl and smsq such that +* +* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, +* +* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is +* assumed to be non-negative and scl returns the value +* +* scl = max( scale, abs( x( i ) ) ). +* +* scale and sumsq must be supplied in SCALE and SUMSQ and +* scl and smsq are overwritten on SCALE and SUMSQ respectively. +* +* The routine makes only one pass through the vector x. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of elements to be used from the vector X. +* +* X (input) DOUBLE PRECISION array, dimension (N) +* The vector for which a scaled sum of squares is computed. +* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. +* +* INCX (input) INTEGER +* The increment between successive values of the vector X. +* INCX > 0. +* +* SCALE (input/output) DOUBLE PRECISION +* On entry, the value scale in the equation above. +* On exit, SCALE is overwritten with scl , the scaling factor +* for the sum of squares. +* +* SUMSQ (input/output) DOUBLE PRECISION +* On entry, the value sumsq in the equation above. +* On exit, SUMSQ is overwritten with smsq , the basic sum of +* squares from which scl has been factored out. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER IX + DOUBLE PRECISION ABSXI +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* + IF( N.GT.0 ) THEN + DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX + IF( X( IX ).NE.ZERO ) THEN + ABSXI = ABS( X( IX ) ) + IF( SCALE.LT.ABSXI ) THEN + SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 + SCALE = ABSXI + ELSE + SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 + END IF + END IF + 10 CONTINUE + END IF + RETURN +* +* End of DLASSQ +* + END + SUBROUTINE DLASWP( N, A, LDA, K1, K2, IPIV, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, K1, K2, LDA, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DLASWP performs a series of row interchanges on the matrix A. +* One row interchange is initiated for each of rows K1 through K2 of A. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of columns of the matrix A. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the matrix of column dimension N to which the row +* interchanges will be applied. +* On exit, the permuted matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. +* +* K1 (input) INTEGER +* The first element of IPIV for which a row interchange will +* be done. +* +* K2 (input) INTEGER +* The last element of IPIV for which a row interchange will +* be done. +* +* IPIV (input) INTEGER array, dimension (M*abs(INCX)) +* The vector of pivot indices. Only the elements in positions +* K1 through K2 of IPIV are accessed. +* IPIV(K) = L implies rows K and L are to be interchanged. +* +* INCX (input) INTEGER +* The increment between successive values of IPIV. If IPIV +* is negative, the pivots are applied in reverse order. +* +* Further Details +* =============== +* +* Modified by +* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 + DOUBLE PRECISION TEMP +* .. +* .. Executable Statements .. +* +* Interchange row I with row IPIV(I) for each of rows K1 through K2. +* + IF( INCX.GT.0 ) THEN + IX0 = K1 + I1 = K1 + I2 = K2 + INC = 1 + ELSE IF( INCX.LT.0 ) THEN + IX0 = 1 + ( 1-K2 )*INCX + I1 = K2 + I2 = K1 + INC = -1 + ELSE + RETURN + END IF +* + N32 = ( N / 32 )*32 + IF( N32.NE.0 ) THEN + DO 30 J = 1, N32, 32 + IX = IX0 + DO 20 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 10 K = J, J + 31 + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 10 CONTINUE + END IF + IX = IX + INCX + 20 CONTINUE + 30 CONTINUE + END IF + IF( N32.NE.N ) THEN + N32 = N32 + 1 + IX = IX0 + DO 50 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 40 K = N32, N + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 40 CONTINUE + END IF + IX = IX + INCX + 50 CONTINUE + END IF +* + RETURN +* +* End of DLASWP +* + END + SUBROUTINE DLATRS( UPLO, TRANS, DIAG, NORMIN, N, A, LDA, X, SCALE, + $ CNORM, INFO ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORMIN, TRANS, UPLO + INTEGER INFO, LDA, N + DOUBLE PRECISION SCALE +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DLATRS solves one of the triangular systems +* +* A *x = s*b or A'*x = s*b +* +* with scaling to prevent overflow. Here A is an upper or lower +* triangular matrix, A' denotes the transpose of A, x and b are +* n-element vectors, and s is a scaling factor, usually less than +* or equal to 1, chosen so that the components of x will be less than +* the overflow threshold. If the unscaled problem will not cause +* overflow, the Level 2 BLAS routine DTRSV is called. If the matrix A +* is singular (A(j,j) = 0 for some j), then s is set to 0 and a +* non-trivial solution to A*x = 0 is returned. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower triangular. +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* TRANS (input) CHARACTER*1 +* Specifies the operation applied to A. +* = 'N': Solve A * x = s*b (No transpose) +* = 'T': Solve A'* x = s*b (Transpose) +* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A is unit triangular. +* = 'N': Non-unit triangular +* = 'U': Unit triangular +* +* NORMIN (input) CHARACTER*1 +* Specifies whether CNORM has been set or not. +* = 'Y': CNORM contains the column norms on entry +* = 'N': CNORM is not set on entry. On exit, the norms will +* be computed and stored in CNORM. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The triangular matrix A. If UPLO = 'U', the leading n by n +* upper triangular part of the array A contains the upper +* triangular matrix, and the strictly lower triangular part of +* A is not referenced. If UPLO = 'L', the leading n by n lower +* triangular part of the array A contains the lower triangular +* matrix, and the strictly upper triangular part of A is not +* referenced. If DIAG = 'U', the diagonal elements of A are +* also not referenced and are assumed to be 1. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max (1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On entry, the right hand side b of the triangular system. +* On exit, X is overwritten by the solution vector x. +* +* SCALE (output) DOUBLE PRECISION +* The scaling factor s for the triangular system +* A * x = s*b or A'* x = s*b. +* If SCALE = 0, the matrix A is singular or badly scaled, and +* the vector x is an exact or approximate solution to A*x = 0. +* +* CNORM (input or output) DOUBLE PRECISION array, dimension (N) +* +* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) +* contains the norm of the off-diagonal part of the j-th column +* of A. If TRANS = 'N', CNORM(j) must be greater than or equal +* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) +* must be greater than or equal to the 1-norm. +* +* If NORMIN = 'N', CNORM is an output argument and CNORM(j) +* returns the 1-norm of the offdiagonal part of the j-th column +* of A. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* +* Further Details +* ======= ======= +* +* A rough bound on x is computed; if that is less than overflow, DTRSV +* is called, otherwise, specific code is used which checks for possible +* overflow or divide-by-zero at every operation. +* +* A columnwise scheme is used for solving A*x = b. The basic algorithm +* if A is lower triangular is +* +* x[1:n] := b[1:n] +* for j = 1, ..., n +* x(j) := x(j) / A(j,j) +* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] +* end +* +* Define bounds on the components of x after j iterations of the loop: +* M(j) = bound on x[1:j] +* G(j) = bound on x[j+1:n] +* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. +* +* Then for iteration j+1 we have +* M(j+1) <= G(j) / | A(j+1,j+1) | +* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | +* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) +* +* where CNORM(j+1) is greater than or equal to the infinity-norm of +* column j+1 of A, not counting the diagonal. Hence +* +* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) +* 1<=i<=j +* and +* +* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) +* 1<=i< j +* +* Since |x(j)| <= M(j), we use the Level 2 BLAS routine DTRSV if the +* reciprocal of the largest M(j), j=1,..,n, is larger than +* max(underflow, 1/overflow). +* +* The bound on x(j) is also used to determine when a step in the +* columnwise method can be performed without fear of overflow. If +* the computed bound is greater than a large constant, x is scaled to +* prevent overflow, but if the bound overflows, x is set to 0, x(j) to +* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. +* +* Similarly, a row-wise scheme is used to solve A'*x = b. The basic +* algorithm for A upper triangular is +* +* for j = 1, ..., n +* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) +* end +* +* We simultaneously compute two bounds +* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j +* M(j) = bound on x(i), 1<=i<=j +* +* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we +* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. +* Then the bound on x(j) is +* +* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | +* +* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) +* 1<=i<=j +* +* and we can safely call DTRSV if 1/M(n) and 1/G(n) are both greater +* than max(underflow, 1/overflow). +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, HALF, ONE + PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN, NOUNIT, UPPER + INTEGER I, IMAX, J, JFIRST, JINC, JLAST + DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, + $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER IDAMAX + DOUBLE PRECISION DASUM, DDOT, DLAMCH + EXTERNAL LSAME, IDAMAX, DASUM, DDOT, DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DAXPY, DSCAL, DTRSV, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + UPPER = LSAME( UPLO, 'U' ) + NOTRAN = LSAME( TRANS, 'N' ) + NOUNIT = LSAME( DIAG, 'N' ) +* +* Test the input parameters. +* + IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( .NOT.NOUNIT .AND. .NOT.LSAME( DIAG, 'U' ) ) THEN + INFO = -3 + ELSE IF( .NOT.LSAME( NORMIN, 'Y' ) .AND. .NOT. + $ LSAME( NORMIN, 'N' ) ) THEN + INFO = -4 + ELSE IF( N.LT.0 ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -7 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DLATRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* +* Determine machine dependent parameters to control overflow. +* + SMLNUM = DLAMCH( 'Safe minimum' ) / DLAMCH( 'Precision' ) + BIGNUM = ONE / SMLNUM + SCALE = ONE +* + IF( LSAME( NORMIN, 'N' ) ) THEN +* +* Compute the 1-norm of each column, not including the diagonal. +* + IF( UPPER ) THEN +* +* A is upper triangular. +* + DO 10 J = 1, N + CNORM( J ) = DASUM( J-1, A( 1, J ), 1 ) + 10 CONTINUE + ELSE +* +* A is lower triangular. +* + DO 20 J = 1, N - 1 + CNORM( J ) = DASUM( N-J, A( J+1, J ), 1 ) + 20 CONTINUE + CNORM( N ) = ZERO + END IF + END IF +* +* Scale the column norms by TSCAL if the maximum element in CNORM is +* greater than BIGNUM. +* + IMAX = IDAMAX( N, CNORM, 1 ) + TMAX = CNORM( IMAX ) + IF( TMAX.LE.BIGNUM ) THEN + TSCAL = ONE + ELSE + TSCAL = ONE / ( SMLNUM*TMAX ) + CALL DSCAL( N, TSCAL, CNORM, 1 ) + END IF +* +* Compute a bound on the computed solution vector to see if the +* Level 2 BLAS routine DTRSV can be used. +* + J = IDAMAX( N, X, 1 ) + XMAX = ABS( X( J ) ) + XBND = XMAX + IF( NOTRAN ) THEN +* +* Compute the growth in A * x = b. +* + IF( UPPER ) THEN + JFIRST = N + JLAST = 1 + JINC = -1 + ELSE + JFIRST = 1 + JLAST = N + JINC = 1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 50 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, G(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 30 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* M(j) = G(j-1) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) + IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN +* +* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) +* + GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) + ELSE +* +* G(j) could overflow, set GROW to 0. +* + GROW = ZERO + END IF + 30 CONTINUE + GROW = XBND + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 40 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* G(j) = G(j-1)*( 1 + CNORM(j) ) +* + GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) + 40 CONTINUE + END IF + 50 CONTINUE +* + ELSE +* +* Compute the growth in A' * x = b. +* + IF( UPPER ) THEN + JFIRST = 1 + JLAST = N + JINC = 1 + ELSE + JFIRST = N + JLAST = 1 + JINC = -1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 80 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, M(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 60 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) +* + XJ = ONE + CNORM( J ) + GROW = MIN( GROW, XBND / XJ ) +* +* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + IF( XJ.GT.TJJ ) + $ XBND = XBND*( TJJ / XJ ) + 60 CONTINUE + GROW = MIN( GROW, XBND ) + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 70 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = ( 1 + CNORM(j) )*G(j-1) +* + XJ = ONE + CNORM( J ) + GROW = GROW / XJ + 70 CONTINUE + END IF + 80 CONTINUE + END IF +* + IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN +* +* Use the Level 2 BLAS solve if the reciprocal of the bound on +* elements of X is not too small. +* + CALL DTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) + ELSE +* +* Use a Level 1 BLAS solve, scaling intermediate results. +* + IF( XMAX.GT.BIGNUM ) THEN +* +* Scale X so that its components are less than or equal to +* BIGNUM in absolute value. +* + SCALE = BIGNUM / XMAX + CALL DSCAL( N, SCALE, X, 1 ) + XMAX = BIGNUM + END IF +* + IF( NOTRAN ) THEN +* +* Solve A * x = b +* + DO 110 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) / A(j,j), scaling x if necessary. +* + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 100 + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by 1/b(j). +* + REC = ONE / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM +* to avoid overflow when dividing by A(j,j). +* + REC = ( TJJ*BIGNUM ) / XJ + IF( CNORM( J ).GT.ONE ) THEN +* +* Scale by 1/CNORM(j) to avoid overflow when +* multiplying x(j) times column j. +* + REC = REC / CNORM( J ) + END IF + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A*x = 0. +* + DO 90 I = 1, N + X( I ) = ZERO + 90 CONTINUE + X( J ) = ONE + XJ = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 100 CONTINUE +* +* Scale x if necessary to avoid overflow when adding a +* multiple of column j of A. +* + IF( XJ.GT.ONE ) THEN + REC = ONE / XJ + IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN +* +* Scale x by 1/(2*abs(x(j))). +* + REC = REC*HALF + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + END IF + ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN +* +* Scale x by 1/2. +* + CALL DSCAL( N, HALF, X, 1 ) + SCALE = SCALE*HALF + END IF +* + IF( UPPER ) THEN + IF( J.GT.1 ) THEN +* +* Compute the update +* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) +* + CALL DAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, + $ 1 ) + I = IDAMAX( J-1, X, 1 ) + XMAX = ABS( X( I ) ) + END IF + ELSE + IF( J.LT.N ) THEN +* +* Compute the update +* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) +* + CALL DAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, + $ X( J+1 ), 1 ) + I = J + IDAMAX( N-J, X( J+1 ), 1 ) + XMAX = ABS( X( I ) ) + END IF + END IF + 110 CONTINUE +* + ELSE +* +* Solve A' * x = b +* + DO 160 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) - sum A(k,j)*x(k). +* k<>j +* + XJ = ABS( X( J ) ) + USCAL = TSCAL + REC = ONE / MAX( XMAX, ONE ) + IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN +* +* If x(j) could overflow, scale x by 1/(2*XMAX). +* + REC = REC*HALF + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.ONE ) THEN +* +* Divide by A(j,j) when scaling x if A(j,j) > 1. +* + REC = MIN( ONE, REC*TJJ ) + USCAL = USCAL / TJJS + END IF + IF( REC.LT.ONE ) THEN + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF +* + SUMJ = ZERO + IF( USCAL.EQ.ONE ) THEN +* +* If the scaling needed for A in the dot product is 1, +* call DDOT to perform the dot product. +* + IF( UPPER ) THEN + SUMJ = DDOT( J-1, A( 1, J ), 1, X, 1 ) + ELSE IF( J.LT.N ) THEN + SUMJ = DDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) + END IF + ELSE +* +* Otherwise, use in-line code for the dot product. +* + IF( UPPER ) THEN + DO 120 I = 1, J - 1 + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 120 CONTINUE + ELSE IF( J.LT.N ) THEN + DO 130 I = J + 1, N + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 130 CONTINUE + END IF + END IF +* + IF( USCAL.EQ.TSCAL ) THEN +* +* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) +* was not used to scale the dotproduct. +* + X( J ) = X( J ) - SUMJ + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 150 + END IF +* +* Compute x(j) = x(j) / A(j,j), scaling if necessary. +* + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale X by 1/abs(x(j)). +* + REC = ONE / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. +* + REC = ( TJJ*BIGNUM ) / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A'*x = 0. +* + DO 140 I = 1, N + X( I ) = ZERO + 140 CONTINUE + X( J ) = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 150 CONTINUE + ELSE +* +* Compute x(j) := x(j) / A(j,j) - sumj if the dot +* product has already been divided by 1/A(j,j). +* + X( J ) = X( J ) / TJJS - SUMJ + END IF + XMAX = MAX( XMAX, ABS( X( J ) ) ) + 160 CONTINUE + END IF + SCALE = SCALE / TSCAL + END IF +* +* Scale the column norms by 1/TSCAL for return. +* + IF( TSCAL.NE.ONE ) THEN + CALL DSCAL( N, ONE / TSCAL, CNORM, 1 ) + END IF +* + RETURN +* +* End of DLATRS +* + END + SUBROUTINE DRSCL( N, SA, SX, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SA +* .. +* .. Array Arguments .. + DOUBLE PRECISION SX( * ) +* .. +* +* Purpose +* ======= +* +* DRSCL multiplies an n-element real vector x by the real scalar 1/a. +* This is done without overflow or underflow as long as +* the final result x/a does not overflow or underflow. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of components of the vector x. +* +* SA (input) DOUBLE PRECISION +* The scalar a which is used to divide each component of x. +* SA must be >= 0, or the subroutine will divide by zero. +* +* SX (input/output) DOUBLE PRECISION array, dimension +* (1+(N-1)*abs(INCX)) +* The n-element vector x. +* +* INCX (input) INTEGER +* The increment between successive values of the vector SX. +* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL DONE + DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DSCAL +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( N.LE.0 ) + $ RETURN +* +* Get machine parameters +* + SMLNUM = DLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM + CALL DLABAD( SMLNUM, BIGNUM ) +* +* Initialize the denominator to SA and the numerator to 1. +* + CDEN = SA + CNUM = ONE +* + 10 CONTINUE + CDEN1 = CDEN*SMLNUM + CNUM1 = CNUM / BIGNUM + IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN +* +* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. +* + MUL = SMLNUM + DONE = .FALSE. + CDEN = CDEN1 + ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN +* +* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. +* + MUL = BIGNUM + DONE = .FALSE. + CNUM = CNUM1 + ELSE +* +* Multiply X by CNUM / CDEN and return. +* + MUL = CNUM / CDEN + DONE = .TRUE. + END IF +* +* Scale the vector X by MUL +* + CALL DSCAL( N, MUL, SX, INCX ) +* + IF( .NOT.DONE ) + $ GO TO 10 +* + RETURN +* +* End of DRSCL +* + END + subroutine dscal(n,da,dx,incx) +c +c scales a vector by a constant. +c uses unrolled loops for increment equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision da,dx(*) + integer i,incx,m,mp1,n,nincx +c + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dx(i) = da*dx(i) + 10 continue + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dx(i) = da*dx(i) + 30 continue + if( n .lt. 5 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dx(i) = da*dx(i) + dx(i + 1) = da*dx(i + 1) + dx(i + 2) = da*dx(i + 2) + dx(i + 3) = da*dx(i + 3) + dx(i + 4) = da*dx(i + 4) + 50 continue + return + end + subroutine dswap (n,dx,incx,dy,incy) +c +c interchanges two vectors. +c uses unrolled loops for increments equal one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments not equal +c to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dx(ix) + dx(ix) = dy(iy) + dy(iy) = dtemp + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,3) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + 30 continue + if( n .lt. 3 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,3 + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + dtemp = dx(i + 1) + dx(i + 1) = dy(i + 1) + dy(i + 1) = dtemp + dtemp = dx(i + 2) + dx(i + 2) = dy(i + 2) + dy(i + 2) = dtemp + 50 continue + return + end + SUBROUTINE DTRSM ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, + $ B, LDB ) +* .. Scalar Arguments .. + CHARACTER*1 SIDE, UPLO, TRANSA, DIAG + INTEGER M, N, LDA, LDB + DOUBLE PRECISION ALPHA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DTRSM solves one of the matrix equations +* +* op( A )*X = alpha*B, or X*op( A ) = alpha*B, +* +* where alpha is a scalar, X and B are m by n matrices, A is a unit, or +* non-unit, upper or lower triangular matrix and op( A ) is one of +* +* op( A ) = A or op( A ) = A'. +* +* The matrix X is overwritten on B. +* +* Parameters +* ========== +* +* SIDE - CHARACTER*1. +* On entry, SIDE specifies whether op( A ) appears on the left +* or right of X as follows: +* +* SIDE = 'L' or 'l' op( A )*X = alpha*B. +* +* SIDE = 'R' or 'r' X*op( A ) = alpha*B. +* +* Unchanged on exit. +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix A is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n' op( A ) = A. +* +* TRANSA = 'T' or 't' op( A ) = A'. +* +* TRANSA = 'C' or 'c' op( A ) = A'. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit triangular +* as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of B. M must be at +* least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of B. N must be +* at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. When alpha is +* zero then A is not referenced and B need not be set before +* entry. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m +* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. +* Before entry with UPLO = 'U' or 'u', the leading k by k +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading k by k +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When SIDE = 'L' or 'l' then +* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' +* then LDA must be at least max( 1, n ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). +* Before entry, the leading m by n part of the array B must +* contain the right-hand side matrix B, and on exit is +* overwritten by the solution matrix X. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. LDB must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL LSIDE, NOUNIT, UPPER + INTEGER I, INFO, J, K, NROWA + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + LSIDE = LSAME( SIDE , 'L' ) + IF( LSIDE )THEN + NROWA = M + ELSE + NROWA = N + END IF + NOUNIT = LSAME( DIAG , 'N' ) + UPPER = LSAME( UPLO , 'U' ) +* + INFO = 0 + IF( ( .NOT.LSIDE ).AND. + $ ( .NOT.LSAME( SIDE , 'R' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.UPPER ).AND. + $ ( .NOT.LSAME( UPLO , 'L' ) ) )THEN + INFO = 2 + ELSE IF( ( .NOT.LSAME( TRANSA, 'N' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'T' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'C' ) ) )THEN + INFO = 3 + ELSE IF( ( .NOT.LSAME( DIAG , 'U' ) ).AND. + $ ( .NOT.LSAME( DIAG , 'N' ) ) )THEN + INFO = 4 + ELSE IF( M .LT.0 )THEN + INFO = 5 + ELSE IF( N .LT.0 )THEN + INFO = 6 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 9 + ELSE IF( LDB.LT.MAX( 1, M ) )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DTRSM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* +* And when alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + B( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + RETURN + END IF +* +* Start the operations. +* + IF( LSIDE )THEN + IF( LSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*inv( A )*B. +* + IF( UPPER )THEN + DO 60, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 30, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 30 CONTINUE + END IF + DO 50, K = M, 1, -1 + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 40, I = 1, K - 1 + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 40 CONTINUE + END IF + 50 CONTINUE + 60 CONTINUE + ELSE + DO 100, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 70, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 70 CONTINUE + END IF + DO 90 K = 1, M + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 80, I = K + 1, M + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 80 CONTINUE + END IF + 90 CONTINUE + 100 CONTINUE + END IF + ELSE +* +* Form B := alpha*inv( A' )*B. +* + IF( UPPER )THEN + DO 130, J = 1, N + DO 120, I = 1, M + TEMP = ALPHA*B( I, J ) + DO 110, K = 1, I - 1 + TEMP = TEMP - A( K, I )*B( K, J ) + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 120 CONTINUE + 130 CONTINUE + ELSE + DO 160, J = 1, N + DO 150, I = M, 1, -1 + TEMP = ALPHA*B( I, J ) + DO 140, K = I + 1, M + TEMP = TEMP - A( K, I )*B( K, J ) + 140 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 150 CONTINUE + 160 CONTINUE + END IF + END IF + ELSE + IF( LSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*B*inv( A ). +* + IF( UPPER )THEN + DO 210, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 170, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 170 CONTINUE + END IF + DO 190, K = 1, J - 1 + IF( A( K, J ).NE.ZERO )THEN + DO 180, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 180 CONTINUE + END IF + 190 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 200, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 200 CONTINUE + END IF + 210 CONTINUE + ELSE + DO 260, J = N, 1, -1 + IF( ALPHA.NE.ONE )THEN + DO 220, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 220 CONTINUE + END IF + DO 240, K = J + 1, N + IF( A( K, J ).NE.ZERO )THEN + DO 230, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 230 CONTINUE + END IF + 240 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 250, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 250 CONTINUE + END IF + 260 CONTINUE + END IF + ELSE +* +* Form B := alpha*B*inv( A' ). +* + IF( UPPER )THEN + DO 310, K = N, 1, -1 + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 270, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 270 CONTINUE + END IF + DO 290, J = 1, K - 1 + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 280, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 280 CONTINUE + END IF + 290 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 300, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 300 CONTINUE + END IF + 310 CONTINUE + ELSE + DO 360, K = 1, N + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 320, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 320 CONTINUE + END IF + DO 340, J = K + 1, N + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 330, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 330 CONTINUE + END IF + 340 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 350, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 350 CONTINUE + END IF + 360 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of DTRSM . +* + END + SUBROUTINE DTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) +* .. Scalar Arguments .. + INTEGER INCX, LDA, N + CHARACTER*1 DIAG, TRANS, UPLO +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DTRSV solves one of the systems of equations +* +* A*x = b, or A'*x = b, +* +* where b and x are n element vectors and A is an n by n unit, or +* non-unit, upper or lower triangular matrix. +* +* No test for singularity or near-singularity is included in this +* routine. Such tests must be performed before calling this routine. +* +* Parameters +* ========== +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the equations to be solved as +* follows: +* +* TRANS = 'N' or 'n' A*x = b. +* +* TRANS = 'T' or 't' A'*x = b. +* +* TRANS = 'C' or 'c' A'*x = b. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit +* triangular as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the order of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry with UPLO = 'U' or 'u', the leading n by n +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading n by n +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, n ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the n +* element right-hand side vector b. On exit, X is overwritten +* with the solution vector x. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JX, KX + LOGICAL NOUNIT +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.LSAME( UPLO , 'U' ).AND. + $ .NOT.LSAME( UPLO , 'L' ) )THEN + INFO = 1 + ELSE IF( .NOT.LSAME( TRANS, 'N' ).AND. + $ .NOT.LSAME( TRANS, 'T' ).AND. + $ .NOT.LSAME( TRANS, 'C' ) )THEN + INFO = 2 + ELSE IF( .NOT.LSAME( DIAG , 'U' ).AND. + $ .NOT.LSAME( DIAG , 'N' ) )THEN + INFO = 3 + ELSE IF( N.LT.0 )THEN + INFO = 4 + ELSE IF( LDA.LT.MAX( 1, N ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DTRSV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* + NOUNIT = LSAME( DIAG, 'N' ) +* +* Set up the start point in X if the increment is not unity. This +* will be ( N - 1 )*INCX too small for descending loops. +* + IF( INCX.LE.0 )THEN + KX = 1 - ( N - 1 )*INCX + ELSE IF( INCX.NE.1 )THEN + KX = 1 + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( LSAME( TRANS, 'N' ) )THEN +* +* Form x := inv( A )*x. +* + IF( LSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 20, J = N, 1, -1 + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 10, I = J - 1, 1, -1 + X( I ) = X( I ) - TEMP*A( I, J ) + 10 CONTINUE + END IF + 20 CONTINUE + ELSE + JX = KX + ( N - 1 )*INCX + DO 40, J = N, 1, -1 + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 30, I = J - 1, 1, -1 + IX = IX - INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 30 CONTINUE + END IF + JX = JX - INCX + 40 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 60, J = 1, N + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 50, I = J + 1, N + X( I ) = X( I ) - TEMP*A( I, J ) + 50 CONTINUE + END IF + 60 CONTINUE + ELSE + JX = KX + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 70, I = J + 1, N + IX = IX + INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + END IF + ELSE +* +* Form x := inv( A' )*x. +* + IF( LSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = X( J ) + DO 90, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( I ) + 90 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 100 CONTINUE + ELSE + JX = KX + DO 120, J = 1, N + TEMP = X( JX ) + IX = KX + DO 110, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX + INCX + 120 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 140, J = N, 1, -1 + TEMP = X( J ) + DO 130, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( I ) + 130 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 140 CONTINUE + ELSE + KX = KX + ( N - 1 )*INCX + JX = KX + DO 160, J = N, 1, -1 + TEMP = X( JX ) + IX = KX + DO 150, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX - INCX + 150 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX - INCX + 160 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of DTRSV . +* + END + integer function idamax(n,dx,incx) +c +c finds the index of element having max. absolute value. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dmax + integer i,incx,ix,n +c + idamax = 0 + if( n.lt.1 .or. incx.le.0 ) return + idamax = 1 + if(n.eq.1)return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + ix = 1 + dmax = dabs(dx(1)) + ix = ix + incx + do 10 i = 2,n + if(dabs(dx(ix)).le.dmax) go to 5 + idamax = i + dmax = dabs(dx(ix)) + 5 ix = ix + incx + 10 continue + return +c +c code for increment equal to 1 +c + 20 dmax = dabs(dx(1)) + do 30 i = 2,n + if(dabs(dx(i)).le.dmax) go to 30 + idamax = i + dmax = dabs(dx(i)) + 30 continue + return + end + INTEGER FUNCTION IEEECK( ISPEC, ZERO, ONE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1998 +* +* .. Scalar Arguments .. + INTEGER ISPEC + REAL ONE, ZERO +* .. +* +* Purpose +* ======= +* +* IEEECK is called from the ILAENV to verify that Infinity and +* possibly NaN arithmetic is safe (i.e. will not trap). +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies whether to test just for inifinity arithmetic +* or whether to test for infinity and NaN arithmetic. +* = 0: Verify infinity arithmetic only. +* = 1: Verify infinity and NaN arithmetic. +* +* ZERO (input) REAL +* Must contain the value 0.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* ONE (input) REAL +* Must contain the value 1.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* RETURN VALUE: INTEGER +* = 0: Arithmetic failed to produce the correct answers +* = 1: Arithmetic produced the correct answers +* +* .. Local Scalars .. + REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, + $ NEGZRO, NEWZRO, POSINF +* .. +* .. Executable Statements .. + IEEECK = 1 +* + POSINF = ONE / ZERO + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = -ONE / ZERO + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGZRO = ONE / ( NEGINF+ONE ) + IF( NEGZRO.NE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = ONE / NEGZRO + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEWZRO = NEGZRO + ZERO + IF( NEWZRO.NE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + POSINF = ONE / NEWZRO + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = NEGINF*POSINF + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + POSINF = POSINF*POSINF + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* +* +* +* +* Return if we were only asked to check infinity arithmetic +* + IF( ISPEC.EQ.0 ) + $ RETURN +* + NAN1 = POSINF + NEGINF +* + NAN2 = POSINF / NEGINF +* + NAN3 = POSINF / POSINF +* + NAN4 = POSINF*ZERO +* + NAN5 = NEGINF*NEGZRO +* + NAN6 = NAN5*0.0 +* + IF( NAN1.EQ.NAN1 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN2.EQ.NAN2 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN3.EQ.NAN3 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN4.EQ.NAN4 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN5.EQ.NAN5 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN6.EQ.NAN6 ) THEN + IEEECK = 0 + RETURN + END IF +* + RETURN + END + INTEGER FUNCTION ILAENV( ISPEC, NAME, OPTS, N1, N2, N3, + $ N4 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER*( * ) NAME, OPTS + INTEGER ISPEC, N1, N2, N3, N4 +* .. +* +* Purpose +* ======= +* +* ILAENV is called from the LAPACK routines to choose problem-dependent +* parameters for the local environment. See ISPEC for a description of +* the parameters. +* +* This version provides a set of parameters which should give good, +* but not optimal, performance on many of the currently available +* computers. Users are encouraged to modify this subroutine to set +* the tuning parameters for their particular machine using the option +* and problem size information in the arguments. +* +* This routine will not function correctly if it is converted to all +* lower case. Converting it to all upper case is allowed. +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies the parameter to be returned as the value of +* ILAENV. +* = 1: the optimal blocksize; if this value is 1, an unblocked +* algorithm will give the best performance. +* = 2: the minimum block size for which the block routine +* should be used; if the usable block size is less than +* this value, an unblocked routine should be used. +* = 3: the crossover point (in a block routine, for N less +* than this value, an unblocked routine should be used) +* = 4: the number of shifts, used in the nonsymmetric +* eigenvalue routines +* = 5: the minimum column dimension for blocking to be used; +* rectangular blocks must have dimension at least k by m, +* where k is given by ILAENV(2,...) and m by ILAENV(5,...) +* = 6: the crossover point for the SVD (when reducing an m by n +* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds +* this value, a QR factorization is used first to reduce +* the matrix to a triangular form.) +* = 7: the number of processors +* = 8: the crossover point for the multishift QR and QZ methods +* for nonsymmetric eigenvalue problems. +* = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* =10: ieee NaN arithmetic can be trusted not to trap +* =11: infinity arithmetic can be trusted not to trap +* +* NAME (input) CHARACTER*(*) +* The name of the calling subroutine, in either upper case or +* lower case. +* +* OPTS (input) CHARACTER*(*) +* The character options to the subroutine NAME, concatenated +* into a single character string. For example, UPLO = 'U', +* TRANS = 'T', and DIAG = 'N' for a triangular routine would +* be specified as OPTS = 'UTN'. +* +* N1 (input) INTEGER +* N2 (input) INTEGER +* N3 (input) INTEGER +* N4 (input) INTEGER +* Problem dimensions for the subroutine NAME; these may not all +* be required. +* +* (ILAENV) (output) INTEGER +* >= 0: the value of the parameter specified by ISPEC +* < 0: if ILAENV = -k, the k-th argument had an illegal value. +* +* Further Details +* =============== +* +* The following conventions have been used when calling ILAENV from the +* LAPACK routines: +* 1) OPTS is a concatenation of all of the character options to +* subroutine NAME, in the same order that they appear in the +* argument list for NAME, even if they are not used in determining +* the value of the parameter specified by ISPEC. +* 2) The problem dimensions N1, N2, N3, N4 are specified in the order +* that they appear in the argument list for NAME. N1 is used +* first, N2 second, and so on, and unused problem dimensions are +* passed a value of -1. +* 3) The parameter value returned by ILAENV is checked for validity in +* the calling subroutine. For example, ILAENV is used to retrieve +* the optimal blocksize for STRTRI as follows: +* +* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) +* IF( NB.LE.1 ) NB = MAX( 1, N ) +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL CNAME, SNAME + CHARACTER*1 C1 + CHARACTER*2 C2, C4 + CHARACTER*3 C3 + CHARACTER*6 SUBNAM + INTEGER I, IC, IZ, NB, NBMIN, NX +* .. +* .. Intrinsic Functions .. + INTRINSIC CHAR, ICHAR, INT, MIN, REAL +* .. +* .. External Functions .. + INTEGER IEEECK + EXTERNAL IEEECK +* .. +* .. Executable Statements .. +* + GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, + $ 1100 ) ISPEC +* +* Invalid value for ISPEC +* + ILAENV = -1 + RETURN +* + 100 CONTINUE +* +* Convert NAME to upper case if the first character is lower case. +* + ILAENV = 1 + SUBNAM = NAME + IC = ICHAR( SUBNAM( 1:1 ) ) + IZ = ICHAR( 'Z' ) + IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN +* +* ASCII character set +* + IF( IC.GE.97 .AND. IC.LE.122 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 10 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.97 .AND. IC.LE.122 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 10 CONTINUE + END IF +* + ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN +* +* EBCDIC character set +* + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN + SUBNAM( 1:1 ) = CHAR( IC+64 ) + DO 20 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) + $ SUBNAM( I:I ) = CHAR( IC+64 ) + 20 CONTINUE + END IF +* + ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN +* +* Prime machines: ASCII+128 +* + IF( IC.GE.225 .AND. IC.LE.250 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 30 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.225 .AND. IC.LE.250 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 30 CONTINUE + END IF + END IF +* + C1 = SUBNAM( 1:1 ) + SNAME = C1.EQ.'S' .OR. C1.EQ.'D' + CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' + IF( .NOT.( CNAME .OR. SNAME ) ) + $ RETURN + C2 = SUBNAM( 2:3 ) + C3 = SUBNAM( 4:6 ) + C4 = C3( 2:3 ) +* + GO TO ( 110, 200, 300 ) ISPEC +* + 110 CONTINUE +* +* ISPEC = 1: block size +* +* In these examples, separate code is provided for setting NB for +* real and complex. We assume that NB will take the same value in +* single or double precision. +* + NB = 1 +* + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'PO' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRF' ) THEN + NB = 64 + ELSE IF( C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( C2.EQ.'GB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'PB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'TR' ) THEN + IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'LA' ) THEN + IF( C3.EQ.'UUM' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN + IF( C3.EQ.'EBZ' ) THEN + NB = 1 + END IF + END IF + ILAENV = NB + RETURN +* + 200 CONTINUE +* +* ISPEC = 2: minimum block size +* + NBMIN = 2 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NBMIN = 8 + ELSE + NBMIN = 8 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + END IF + ILAENV = NBMIN + RETURN +* + 300 CONTINUE +* +* ISPEC = 3: crossover point +* + NX = 0 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + END IF + ILAENV = NX + RETURN +* + 400 CONTINUE +* +* ISPEC = 4: number of shifts (used by xHSEQR) +* + ILAENV = 6 + RETURN +* + 500 CONTINUE +* +* ISPEC = 5: minimum column dimension (not used) +* + ILAENV = 2 + RETURN +* + 600 CONTINUE +* +* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) +* + ILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) + RETURN +* + 700 CONTINUE +* +* ISPEC = 7: number of processors (not used) +* + ILAENV = 1 + RETURN +* + 800 CONTINUE +* +* ISPEC = 8: crossover point for multishift (used by xHSEQR) +* + ILAENV = 50 + RETURN +* + 900 CONTINUE +* +* ISPEC = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* + ILAENV = 25 + RETURN +* + 1000 CONTINUE +* +* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap +* +C ILAENV = 0 + ILAENV = 1 + IF( ILAENV.EQ.1 ) THEN + ILAENV = IEEECK( 0, 0.0, 1.0 ) + END IF + RETURN +* + 1100 CONTINUE +* +* ISPEC = 11: infinity arithmetic can be trusted not to trap +* +C ILAENV = 0 + ILAENV = 1 + IF( ILAENV.EQ.1 ) THEN + ILAENV = IEEECK( 1, 0.0, 1.0 ) + END IF + RETURN +* +* End of ILAENV +* + END + LOGICAL FUNCTION LSAME( CA, CB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER CA, CB +* .. +* +* Purpose +* ======= +* +* LSAME returns .TRUE. if CA is the same letter as CB regardless of +* case. +* +* Arguments +* ========= +* +* CA (input) CHARACTER*1 +* CB (input) CHARACTER*1 +* CA and CB specify the single characters to be compared. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC ICHAR +* .. +* .. Local Scalars .. + INTEGER INTA, INTB, ZCODE +* .. +* .. Executable Statements .. +* +* Test if the characters are equal +* + LSAME = CA.EQ.CB + IF( LSAME ) + $ RETURN +* +* Now test for equivalence if both characters are alphabetic. +* + ZCODE = ICHAR( 'Z' ) +* +* Use 'Z' rather than 'A' so that ASCII can be detected on Prime +* machines, on which ICHAR returns a value with bit 8 set. +* ICHAR('A') on Prime machines returns 193 which is the same as +* ICHAR('A') on an EBCDIC machine. +* + INTA = ICHAR( CA ) + INTB = ICHAR( CB ) +* + IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN +* +* ASCII is assumed - ZCODE is the ASCII code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 + IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 +* + ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN +* +* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.129 .AND. INTA.LE.137 .OR. + $ INTA.GE.145 .AND. INTA.LE.153 .OR. + $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 + IF( INTB.GE.129 .AND. INTB.LE.137 .OR. + $ INTB.GE.145 .AND. INTB.LE.153 .OR. + $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 +* + ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN +* +* ASCII is assumed, on Prime machines - ZCODE is the ASCII code +* plus 128 of either lower or upper case 'Z'. +* + IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 + IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 + END IF + LSAME = INTA.EQ.INTB +* +* RETURN +* +* End of LSAME +* + END + SUBROUTINE XERBLA( SRNAME, INFO ) +* +* -- LAPACK auxiliary routine (preliminary version) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER*6 SRNAME + INTEGER INFO +* .. +* +* Purpose +* ======= +* +* XERBLA is an error handler for the LAPACK routines. +* It is called by an LAPACK routine if an input parameter has an +* invalid value. A message is printed and execution stops. +* +* Installers may consider modifying the STOP statement in order to +* call system-specific exception-handling facilities. +* +* Arguments +* ========= +* +* SRNAME (input) CHARACTER*6 +* The name of the routine which called XERBLA. +* +* INFO (input) INTEGER +* The position of the invalid parameter in the parameter list +* of the calling routine. +* +* + WRITE( *, FMT = 9999 )SRNAME, INFO +* + STOP +* + 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', + $ 'an illegal value' ) +* +* End of XERBLA +* + END diff --git a/src/eos/kp_q_spln.f b/src/eos/kp_q_spln.f index b9ac802..49cce85 100644 --- a/src/eos/kp_q_spln.f +++ b/src/eos/kp_q_spln.f @@ -28,7 +28,7 @@ C In this version the range of temperatures is extended to C 1000000K. C -C 4-apr-2022: Subroutine data modified and the subroutine text generated +C 6-oct-2023: Subroutine data modified and the subroutine text generated C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 C C Outputs: @@ -52,13 +52,13 @@ C Reference: C Paul Barklem, Remo Collet, 2016, A&A 588, 96. C - SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) + SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,D0,BARKLEM) C IMPLICIT NONE CHARACTER SPNAME*(*) REAL TEMP LOGICAL BARKLEM - REAL*8 Q_spln,K_spln + REAL*8 Q_spln,K_spln,D0 C C Local variables C @@ -69,7 +69,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) REAL*8 TLOG,A,U(59),SPL_INTERP C CHARACTER SPLIST(MSPEC)*8 - REAL*8 TQ(NTQ,MSPEC),Q(NTQ,MSPEC),Q2(NTQ,MSPEC) + REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) REAL*8 TK(NTK,MSPEC),K(NTK,MSPEC),K2(NTK,MSPEC) REAL*8 TQ_H2 (NTQ),TQ_Li2 (NTQ),TQ_B2 (NTQ), * TQ_C2 (NTQ),TQ_N2 (NTQ),TQ_O2 (NTQ),TQ_F2 (NTQ), @@ -144,79 +144,79 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) * TQ_YbCl (NTQ),TQ_AuCl (NTQ),TQ_HgCl (NTQ),TQ_TlCl (NTQ), * TQ_PbCl (NTQ),TQ_AlSe (NTQ),TQ_SiSe (NTQ),TQ_GeSe (NTQ), * TQ_KBr (NTQ),TQ_SiTe (NTQ),TQ_GeTe (NTQ),TQ_KI (NTQ) - REAL*8 Q_H2 (NTQ), Q_Li2 (NTQ), Q_B2 (NTQ), - * Q_C2 (NTQ), Q_N2 (NTQ), Q_O2 (NTQ), Q_F2 (NTQ), - * Q_Na2 (NTQ), Q_Mg2 (NTQ), Q_Al2 (NTQ), Q_Si2 (NTQ), - * Q_P2 (NTQ), Q_S2 (NTQ), Q_Cl2 (NTQ), Q_K2 (NTQ), - * Q_Cu2 (NTQ), Q_As2 (NTQ), Q_Se2 (NTQ), Q_Sb2 (NTQ), - * Q_Te2 (NTQ), Q_I2 (NTQ), Q_Cs2 (NTQ), Q_H2p (NTQ), - * Q_He2p (NTQ), Q_C2p (NTQ), Q_N2p (NTQ), Q_O2p (NTQ), - * Q_Ne2p (NTQ), Q_P2p (NTQ), Q_S2p (NTQ), Q_H2m (NTQ), - * Q_C2m (NTQ), Q_LiH (NTQ), Q_BeH (NTQ), Q_BH (NTQ), - * Q_CH (NTQ), Q_NH (NTQ), Q_OH (NTQ), Q_HF (NTQ), - * Q_NaH (NTQ), Q_MgH (NTQ), Q_AlH (NTQ), Q_SiH (NTQ), - * Q_PH (NTQ), Q_HS (NTQ), Q_HCl (NTQ), Q_KH (NTQ), - * Q_CaH (NTQ), Q_TiH (NTQ), Q_CrH (NTQ), Q_MnH (NTQ), - * Q_FeH (NTQ), Q_CoH (NTQ), Q_NiH (NTQ), Q_CuH (NTQ), - * Q_ZnH (NTQ), Q_GaH (NTQ), Q_GeH (NTQ), Q_AsH (NTQ), - * Q_SeH (NTQ), Q_HBr (NTQ), Q_RbH (NTQ), Q_SrH (NTQ), - * Q_AgH (NTQ), Q_CdH (NTQ), Q_InH (NTQ), Q_SnH (NTQ), - * Q_SbH (NTQ), Q_TeH (NTQ), Q_HI (NTQ), Q_CsH (NTQ), - * Q_BaH (NTQ), Q_YbH (NTQ), Q_PtH (NTQ), Q_AuH (NTQ), - * Q_HgH (NTQ), Q_TlH (NTQ), Q_PbH (NTQ), Q_BiH (NTQ), - * Q_HeHp (NTQ), Q_BeHp (NTQ), Q_CHp (NTQ), Q_NHp (NTQ), - * Q_OHp (NTQ), Q_HFp (NTQ), Q_NeHp (NTQ), Q_MgHp (NTQ), - * Q_AlHp (NTQ), Q_SiHp (NTQ), Q_PHp (NTQ), Q_SHp (NTQ), - * Q_HClp (NTQ), Q_ZnHp (NTQ), Q_HBrp (NTQ), Q_CdHp (NTQ), - * Q_HgHp (NTQ), Q_CHm (NTQ), Q_OHm (NTQ), Q_SiHm (NTQ), - * Q_HSm (NTQ), Q_CN (NTQ), Q_CO (NTQ), Q_CF (NTQ), - * Q_SiC (NTQ), Q_CP (NTQ), Q_CS (NTQ), Q_CCl (NTQ), - * Q_CSe (NTQ), Q_CBr (NTQ), Q_RhC (NTQ), Q_IrC (NTQ), - * Q_PtC (NTQ), Q_CNp (NTQ), Q_COp (NTQ), Q_CNm (NTQ), - * Q_CSm (NTQ), Q_BN (NTQ), Q_NO (NTQ), Q_NF (NTQ), - * Q_AlN (NTQ), Q_SiN (NTQ), Q_PN (NTQ), Q_NS (NTQ), - * Q_NCl (NTQ), Q_TiN (NTQ), Q_AsN (NTQ), Q_SeN (NTQ), - * Q_ZrN (NTQ), Q_NOp (NTQ), Q_NSp (NTQ), Q_LiO (NTQ), - * Q_BeO (NTQ), Q_BO (NTQ), Q_FO (NTQ), Q_NaO (NTQ), - * Q_MgO (NTQ), Q_AlO (NTQ), Q_SiO (NTQ), Q_PO (NTQ), - * Q_SO (NTQ), Q_ClO (NTQ), Q_KO (NTQ), Q_CaO (NTQ), - * Q_ScO (NTQ), Q_TiO (NTQ), Q_VO (NTQ), Q_CrO (NTQ), - * Q_MnO (NTQ), Q_FeO (NTQ), Q_NiO (NTQ), Q_CuO (NTQ), - * Q_GaO (NTQ), Q_GeO (NTQ), Q_AsO (NTQ), Q_SeO (NTQ), - * Q_BrO (NTQ), Q_RbO (NTQ), Q_SrO (NTQ), Q_YO (NTQ), - * Q_ZrO (NTQ), Q_NbO (NTQ), Q_InO (NTQ), Q_SnO (NTQ), - * Q_SbO (NTQ), Q_TeO (NTQ), Q_IO (NTQ), Q_BaO (NTQ), - * Q_LaO (NTQ), Q_TbO (NTQ), Q_LuO (NTQ), Q_HfO (NTQ), - * Q_TaO (NTQ), Q_WO (NTQ), Q_PtO (NTQ), Q_PbO (NTQ), - * Q_BiO (NTQ), Q_ThO (NTQ), Q_BOp (NTQ), Q_SiOp (NTQ), - * Q_POp (NTQ), Q_SOp (NTQ), Q_AsOp (NTQ), Q_TaOp (NTQ), - * Q_FeOm (NTQ), Q_LiF (NTQ), Q_BeF (NTQ), Q_BF (NTQ), - * Q_NaF (NTQ), Q_MgF (NTQ), Q_AlF (NTQ), Q_SiF (NTQ), - * Q_PF (NTQ), Q_SF (NTQ), Q_KF (NTQ), Q_CaF (NTQ), - * Q_ScF (NTQ), Q_MnF (NTQ), Q_NiF (NTQ), Q_CuF (NTQ), - * Q_ZnF (NTQ), Q_GaF (NTQ), Q_GeF (NTQ), Q_AsF (NTQ), - * Q_SeF (NTQ), Q_BrF (NTQ), Q_RbF (NTQ), Q_SrF (NTQ), - * Q_YF (NTQ), Q_AgF (NTQ), Q_CdF (NTQ), Q_InF (NTQ), - * Q_SnF (NTQ), Q_SbF (NTQ), Q_IF (NTQ), Q_CsF (NTQ), - * Q_BaF (NTQ), Q_LaF (NTQ), Q_HoF (NTQ), Q_YbF (NTQ), - * Q_LuF (NTQ), Q_HgF (NTQ), Q_TlF (NTQ), Q_PbF (NTQ), - * Q_LiNa (NTQ), Q_AsP (NTQ), Q_SbP (NTQ), Q_BeS (NTQ), - * Q_BS (NTQ), Q_MgS (NTQ), Q_AlS (NTQ), Q_SiS (NTQ), - * Q_PS (NTQ), Q_CaS (NTQ), Q_ScS (NTQ), Q_TiS (NTQ), - * Q_CrS (NTQ), Q_CuS (NTQ), Q_GeS (NTQ), Q_AsS (NTQ), - * Q_SeS (NTQ), Q_SrS (NTQ), Q_YS (NTQ), Q_SnS (NTQ), - * Q_TeS (NTQ), Q_BaS (NTQ), Q_LaS (NTQ), Q_PbS (NTQ), - * Q_BiS (NTQ), Q_LiCl (NTQ), Q_BeCl (NTQ), Q_BCl (NTQ), - * Q_NaCl (NTQ), Q_MgCl (NTQ), Q_AlCl (NTQ), Q_SiCl (NTQ), - * Q_PCl (NTQ), Q_KCl (NTQ), Q_CaCl (NTQ), Q_ScCl (NTQ), - * Q_MnCl (NTQ), Q_FeCl (NTQ), Q_CuCl (NTQ), Q_ZnCl (NTQ), - * Q_GaCl (NTQ), Q_GeCl (NTQ), Q_AsCl (NTQ), Q_SeCl (NTQ), - * Q_BrCl (NTQ), Q_RbCl (NTQ), Q_SrCl (NTQ), Q_YCl (NTQ), - * Q_AgCl (NTQ), Q_CdCl (NTQ), Q_InCl (NTQ), Q_SnCl (NTQ), - * Q_SbCl (NTQ), Q_ICl (NTQ), Q_CsCl (NTQ), Q_BaCl (NTQ), - * Q_YbCl (NTQ), Q_AuCl (NTQ), Q_HgCl (NTQ), Q_TlCl (NTQ), - * Q_PbCl (NTQ), Q_AlSe (NTQ), Q_SiSe (NTQ), Q_GeSe (NTQ), - * Q_KBr (NTQ), Q_SiTe (NTQ), Q_GeTe (NTQ), Q_KI (NTQ) + REAL*8 Q_H2 (NTQ+1), Q_Li2 (NTQ+1), Q_B2 (NTQ+1), + * Q_C2 (NTQ+1), Q_N2 (NTQ+1), Q_O2 (NTQ+1), Q_F2 (NTQ+1), + * Q_Na2 (NTQ+1), Q_Mg2 (NTQ+1), Q_Al2 (NTQ+1), Q_Si2 (NTQ+1), + * Q_P2 (NTQ+1), Q_S2 (NTQ+1), Q_Cl2 (NTQ+1), Q_K2 (NTQ+1), + * Q_Cu2 (NTQ+1), Q_As2 (NTQ+1), Q_Se2 (NTQ+1), Q_Sb2 (NTQ+1), + * Q_Te2 (NTQ+1), Q_I2 (NTQ+1), Q_Cs2 (NTQ+1), Q_H2p (NTQ+1), + * Q_He2p (NTQ+1), Q_C2p (NTQ+1), Q_N2p (NTQ+1), Q_O2p (NTQ+1), + * Q_Ne2p (NTQ+1), Q_P2p (NTQ+1), Q_S2p (NTQ+1), Q_H2m (NTQ+1), + * Q_C2m (NTQ+1), Q_LiH (NTQ+1), Q_BeH (NTQ+1), Q_BH (NTQ+1), + * Q_CH (NTQ+1), Q_NH (NTQ+1), Q_OH (NTQ+1), Q_HF (NTQ+1), + * Q_NaH (NTQ+1), Q_MgH (NTQ+1), Q_AlH (NTQ+1), Q_SiH (NTQ+1), + * Q_PH (NTQ+1), Q_HS (NTQ+1), Q_HCl (NTQ+1), Q_KH (NTQ+1), + * Q_CaH (NTQ+1), Q_TiH (NTQ+1), Q_CrH (NTQ+1), Q_MnH (NTQ+1), + * Q_FeH (NTQ+1), Q_CoH (NTQ+1), Q_NiH (NTQ+1), Q_CuH (NTQ+1), + * Q_ZnH (NTQ+1), Q_GaH (NTQ+1), Q_GeH (NTQ+1), Q_AsH (NTQ+1), + * Q_SeH (NTQ+1), Q_HBr (NTQ+1), Q_RbH (NTQ+1), Q_SrH (NTQ+1), + * Q_AgH (NTQ+1), Q_CdH (NTQ+1), Q_InH (NTQ+1), Q_SnH (NTQ+1), + * Q_SbH (NTQ+1), Q_TeH (NTQ+1), Q_HI (NTQ+1), Q_CsH (NTQ+1), + * Q_BaH (NTQ+1), Q_YbH (NTQ+1), Q_PtH (NTQ+1), Q_AuH (NTQ+1), + * Q_HgH (NTQ+1), Q_TlH (NTQ+1), Q_PbH (NTQ+1), Q_BiH (NTQ+1), + * Q_HeHp (NTQ+1), Q_BeHp (NTQ+1), Q_CHp (NTQ+1), Q_NHp (NTQ+1), + * Q_OHp (NTQ+1), Q_HFp (NTQ+1), Q_NeHp (NTQ+1), Q_MgHp (NTQ+1), + * Q_AlHp (NTQ+1), Q_SiHp (NTQ+1), Q_PHp (NTQ+1), Q_SHp (NTQ+1), + * Q_HClp (NTQ+1), Q_ZnHp (NTQ+1), Q_HBrp (NTQ+1), Q_CdHp (NTQ+1), + * Q_HgHp (NTQ+1), Q_CHm (NTQ+1), Q_OHm (NTQ+1), Q_SiHm (NTQ+1), + * Q_HSm (NTQ+1), Q_CN (NTQ+1), Q_CO (NTQ+1), Q_CF (NTQ+1), + * Q_SiC (NTQ+1), Q_CP (NTQ+1), Q_CS (NTQ+1), Q_CCl (NTQ+1), + * Q_CSe (NTQ+1), Q_CBr (NTQ+1), Q_RhC (NTQ+1), Q_IrC (NTQ+1), + * Q_PtC (NTQ+1), Q_CNp (NTQ+1), Q_COp (NTQ+1), Q_CNm (NTQ+1), + * Q_CSm (NTQ+1), Q_BN (NTQ+1), Q_NO (NTQ+1), Q_NF (NTQ+1), + * Q_AlN (NTQ+1), Q_SiN (NTQ+1), Q_PN (NTQ+1), Q_NS (NTQ+1), + * Q_NCl (NTQ+1), Q_TiN (NTQ+1), Q_AsN (NTQ+1), Q_SeN (NTQ+1), + * Q_ZrN (NTQ+1), Q_NOp (NTQ+1), Q_NSp (NTQ+1), Q_LiO (NTQ+1), + * Q_BeO (NTQ+1), Q_BO (NTQ+1), Q_FO (NTQ+1), Q_NaO (NTQ+1), + * Q_MgO (NTQ+1), Q_AlO (NTQ+1), Q_SiO (NTQ+1), Q_PO (NTQ+1), + * Q_SO (NTQ+1), Q_ClO (NTQ+1), Q_KO (NTQ+1), Q_CaO (NTQ+1), + * Q_ScO (NTQ+1), Q_TiO (NTQ+1), Q_VO (NTQ+1), Q_CrO (NTQ+1), + * Q_MnO (NTQ+1), Q_FeO (NTQ+1), Q_NiO (NTQ+1), Q_CuO (NTQ+1), + * Q_GaO (NTQ+1), Q_GeO (NTQ+1), Q_AsO (NTQ+1), Q_SeO (NTQ+1), + * Q_BrO (NTQ+1), Q_RbO (NTQ+1), Q_SrO (NTQ+1), Q_YO (NTQ+1), + * Q_ZrO (NTQ+1), Q_NbO (NTQ+1), Q_InO (NTQ+1), Q_SnO (NTQ+1), + * Q_SbO (NTQ+1), Q_TeO (NTQ+1), Q_IO (NTQ+1), Q_BaO (NTQ+1), + * Q_LaO (NTQ+1), Q_TbO (NTQ+1), Q_LuO (NTQ+1), Q_HfO (NTQ+1), + * Q_TaO (NTQ+1), Q_WO (NTQ+1), Q_PtO (NTQ+1), Q_PbO (NTQ+1), + * Q_BiO (NTQ+1), Q_ThO (NTQ+1), Q_BOp (NTQ+1), Q_SiOp (NTQ+1), + * Q_POp (NTQ+1), Q_SOp (NTQ+1), Q_AsOp (NTQ+1), Q_TaOp (NTQ+1), + * Q_FeOm (NTQ+1), Q_LiF (NTQ+1), Q_BeF (NTQ+1), Q_BF (NTQ+1), + * Q_NaF (NTQ+1), Q_MgF (NTQ+1), Q_AlF (NTQ+1), Q_SiF (NTQ+1), + * Q_PF (NTQ+1), Q_SF (NTQ+1), Q_KF (NTQ+1), Q_CaF (NTQ+1), + * Q_ScF (NTQ+1), Q_MnF (NTQ+1), Q_NiF (NTQ+1), Q_CuF (NTQ+1), + * Q_ZnF (NTQ+1), Q_GaF (NTQ+1), Q_GeF (NTQ+1), Q_AsF (NTQ+1), + * Q_SeF (NTQ+1), Q_BrF (NTQ+1), Q_RbF (NTQ+1), Q_SrF (NTQ+1), + * Q_YF (NTQ+1), Q_AgF (NTQ+1), Q_CdF (NTQ+1), Q_InF (NTQ+1), + * Q_SnF (NTQ+1), Q_SbF (NTQ+1), Q_IF (NTQ+1), Q_CsF (NTQ+1), + * Q_BaF (NTQ+1), Q_LaF (NTQ+1), Q_HoF (NTQ+1), Q_YbF (NTQ+1), + * Q_LuF (NTQ+1), Q_HgF (NTQ+1), Q_TlF (NTQ+1), Q_PbF (NTQ+1), + * Q_LiNa (NTQ+1), Q_AsP (NTQ+1), Q_SbP (NTQ+1), Q_BeS (NTQ+1), + * Q_BS (NTQ+1), Q_MgS (NTQ+1), Q_AlS (NTQ+1), Q_SiS (NTQ+1), + * Q_PS (NTQ+1), Q_CaS (NTQ+1), Q_ScS (NTQ+1), Q_TiS (NTQ+1), + * Q_CrS (NTQ+1), Q_CuS (NTQ+1), Q_GeS (NTQ+1), Q_AsS (NTQ+1), + * Q_SeS (NTQ+1), Q_SrS (NTQ+1), Q_YS (NTQ+1), Q_SnS (NTQ+1), + * Q_TeS (NTQ+1), Q_BaS (NTQ+1), Q_LaS (NTQ+1), Q_PbS (NTQ+1), + * Q_BiS (NTQ+1), Q_LiCl (NTQ+1), Q_BeCl (NTQ+1), Q_BCl (NTQ+1), + * Q_NaCl (NTQ+1), Q_MgCl (NTQ+1), Q_AlCl (NTQ+1), Q_SiCl (NTQ+1), + * Q_PCl (NTQ+1), Q_KCl (NTQ+1), Q_CaCl (NTQ+1), Q_ScCl (NTQ+1), + * Q_MnCl (NTQ+1), Q_FeCl (NTQ+1), Q_CuCl (NTQ+1), Q_ZnCl (NTQ+1), + * Q_GaCl (NTQ+1), Q_GeCl (NTQ+1), Q_AsCl (NTQ+1), Q_SeCl (NTQ+1), + * Q_BrCl (NTQ+1), Q_RbCl (NTQ+1), Q_SrCl (NTQ+1), Q_YCl (NTQ+1), + * Q_AgCl (NTQ+1), Q_CdCl (NTQ+1), Q_InCl (NTQ+1), Q_SnCl (NTQ+1), + * Q_SbCl (NTQ+1), Q_ICl (NTQ+1), Q_CsCl (NTQ+1), Q_BaCl (NTQ+1), + * Q_YbCl (NTQ+1), Q_AuCl (NTQ+1), Q_HgCl (NTQ+1), Q_TlCl (NTQ+1), + * Q_PbCl (NTQ+1), Q_AlSe (NTQ+1), Q_SiSe (NTQ+1), Q_GeSe (NTQ+1), + * Q_KBr (NTQ+1), Q_SiTe (NTQ+1), Q_GeTe (NTQ+1), Q_KI (NTQ+1) REAL*8 TK_H2 (NTK),TK_Li2 (NTK),TK_B2 (NTK), * TK_C2 (NTK),TK_N2 (NTK),TK_O2 (NTK),TK_F2 (NTK), * TK_Na2 (NTK),TK_Mg2 (NTK),TK_Al2 (NTK),TK_Si2 (NTK), @@ -1003,7 +1003,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C C Molecular partition functions C - DATA TQ_H2/ 40422 + DATA TQ_H2/ 61023 1 1.000000000000, 1.148500063685, 1.300200139168, 1.405300146256, H2 2 1.544625085178, 1.655475121589, 1.757575176149, 1.876175013923, H2 3 1.999674992889, 2.149324732196, 2.277050067116, 2.420200059880, H2 @@ -1016,7 +1016,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.858049990450, 4.951700166000, 5.066924999431, 5.229549623644, H2 B 5.387824872725, 5.590125130506, 5.801849878786, 5.920300035449, H2 C 5.968950046347, 6.000000000000, 1*0.0D+00/ H2 - DATA Q_H2/ 40422 + DATA Q_H2/ 61023 1 -6.02059836D-01,-6.02038418D-01,-6.01294865D-01,-5.97287718D-01, H2 2 -5.72864779D-01,-5.19985299D-01,-4.38127827D-01,-3.14544742D-01, H2 3 -1.76150168D-01,-1.78866181D-02, 1.05137632D-01, 2.36322304D-01, H2 @@ -1028,8 +1028,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 9 4.05783225D+00, 4.41922511D+00, 4.75860759D+00, 5.05920609D+00, H2 A 5.34157219D+00, 5.66426425D+00, 6.01170315D+00, 6.42680332D+00, H2 B 6.76494092D+00, 7.12740868D+00, 7.44775316D+00, 7.60847935D+00, H2 - C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00/ H2 - DATA TQ_Li2/ 40422 + C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00, 4.465 / H2 + DATA TQ_Li2/ 61023 1 1.000000000000, 1.097249854091, 1.253650091693, 1.706824959756, Li2 2 1.838175094824, 1.960875072200, 2.283025181669, 2.468274881370, Li2 3 2.650074631908, 2.829774977291, 2.996875292727, 3.121550213132, Li2 @@ -1038,7 +1038,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.422474657877, 4.556600027499, 4.759875198087, 4.995399961687, Li2 7 5.284724888783, 5.584575106276, 5.815874779484, 5.929200130718, Li2 8 6.000000000000, 18*0.0D+00/ Li2 - DATA Q_Li2/ 40422 + DATA Q_Li2/ 61023 1 7.29664679D-01, 8.24135766D-01, 9.77224903D-01, 1.42582027D+00, Li2 2 1.55699022D+00, 1.68106625D+00, 2.03604848D+00, 2.27811791D+00, Li2 3 2.54895643D+00, 2.84697015D+00, 3.14831408D+00, 3.38823891D+00, Li2 @@ -1046,8 +1046,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.70478522D+00, 5.15899467D+00, 5.51575480D+00, 6.18083296D+00, Li2 6 6.45843770D+00, 6.72854371D+00, 7.08988463D+00, 7.44760321D+00, Li2 7 7.82494677D+00, 8.17295403D+00, 8.42461430D+00, 8.54463518D+00, Li2 - 8 8.61882192D+00, 18*0.0D+00/ Li2 - DATA TQ_B2/ 40422 + 8 8.61882192D+00, 18*0.0D+00, 11.102 / Li2 + DATA TQ_B2/ 61023 1 1.000000000000, 1.069125160997, 1.176399953586, 1.469849805436, B2 2 2.067750081463, 2.334725075786, 2.485474769298, 2.721650003006, B2 3 2.872075322230, 3.029074899707, 3.418599787605, 3.592349765896, B2 @@ -1055,15 +1055,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.250299965815, 4.552149832864, 4.837149672186, 4.964224980357, B2 6 5.094625188943, 5.407500261095, 5.637324829416, 5.809250271881, B2 7 5.928199919848, 6.000000000000, 21*0.0D+00/ B2 - DATA Q_B2/ 40422 + DATA Q_B2/ 61023 1 9.62364816D-01, 1.02775386D+00, 1.13030038D+00, 1.41548792D+00, B2 2 2.00701368D+00, 2.27345539D+00, 2.42683819D+00, 2.68634464D+00, B2 3 2.87427097D+00, 3.09391125D+00, 3.73565235D+00, 4.05954992D+00, B2 4 4.33975995D+00, 4.59453439D+00, 4.87009757D+00, 5.19277567D+00, B2 5 5.49516483D+00, 6.15694196D+00, 6.72908321D+00, 6.95976808D+00, B2 6 7.17851102D+00, 7.63670242D+00, 7.92838845D+00, 8.13033426D+00, B2 - 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00/ B2 - DATA TQ_C2/ 40422 + 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00, 9.622 / B2 + DATA TQ_C2/ 61023 1 1.000000000000, 1.039174932482, 1.100974936150, 1.272825045821, C2 2 1.745624908113, 1.892524923713, 2.032825213413, 2.159824888899, C2 3 2.282050174493, 2.360074661709, 2.438899758099, 2.588824900974, C2 @@ -1073,7 +1073,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.456475245544, 4.587099685904, 4.720275214777, 5.021825146523, C2 8 5.170599967118, 5.332625423554, 5.542174597948, 5.761375007818, C2 9 5.903749949445, 6.000000000000, 13*0.0D+00/ C2 - DATA Q_C2/ 40422 + DATA Q_C2/ 61023 1 3.21493758D-01, 3.57152138D-01, 4.14188818D-01, 5.76122568D-01, C2 2 1.03553323D+00, 1.18054851D+00, 1.32034425D+00, 1.45220530D+00, C2 3 1.59569296D+00, 1.70341185D+00, 1.82819665D+00, 2.10269814D+00, C2 @@ -1082,8 +1082,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.08042520D+00, 5.39356804D+00, 5.66956377D+00, 6.00089040D+00, C2 7 6.28500426D+00, 6.61797553D+00, 6.92097780D+00, 7.48281995D+00, C2 8 7.71262994D+00, 7.93968164D+00, 8.20880698D+00, 8.47029845D+00, C2 - 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00/ C2 - DATA TQ_N2/ 40422 + 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00, 4.406 / C2 + DATA TQ_N2/ 61023 1 1.000000000000, 1.031549949752, 1.080799941984, 1.210800045000, N2 2 1.577374853670, 1.989949780778, 2.467524720330, 2.617275248726, N2 3 2.766875026689, 2.994874916148, 3.202900287660, 3.356799937566, N2 @@ -1094,7 +1094,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.796299861693, 4.985724797236, 5.201950242601, 5.423999980650, N2 9 5.600050384945, 5.804950296310, 5.922099726851, 5.969650193588, N2 A 6.000000000000, 10*0.0D+00/ N2 - DATA Q_N2/ 40422 + DATA Q_N2/ 61023 1 2.84358453D-01, 3.12824027D-01, 3.57772952D-01, 4.78694313D-01, N2 2 8.30619150D-01, 1.23649785D+00, 1.71141736D+00, 1.86099160D+00, N2 3 2.01173571D+00, 2.25340175D+00, 2.50422386D+00, 2.71603656D+00, N2 @@ -1104,8 +1104,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 5.36388982D+00, 5.72421058D+00, 6.05015829D+00, 6.42681773D+00, N2 8 6.77337869D+00, 7.33977052D+00, 7.85063060D+00, 8.26849927D+00, N2 9 8.54701380D+00, 8.83168746D+00, 8.98091315D+00, 9.03932493D+00, N2 - A 9.07603998D+00, 10*0.0D+00/ N2 - DATA TQ_O2/ 40422 + A 9.07603998D+00, 10*0.0D+00, 9.738 / N2 + DATA TQ_O2/ 61023 1 1.000000000000, 1.025125106114, 1.064200041325, 1.164674965410, O2 2 1.420775094019, 1.627225061109, 1.833700026969, 2.077200276103, O2 3 2.325474917115, 2.464024942320, 2.595900121888, 2.923674908790, O2 @@ -1114,7 +1114,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.360699801033, 4.431550043506, 4.710574953555, 4.831475260997, O2 7 4.973800130923, 5.096075088545, 5.233924831806, 5.514600271378, O2 8 5.841849825338, 5.937100060822, 6.000000000000, 16*0.0D+00/ O2 - DATA Q_O2/ 40422 + DATA Q_O2/ 61023 1 1.07024915D+00, 1.08358549D+00, 1.10561943D+00, 1.16870048D+00, O2 2 1.36083593D+00, 1.53719341D+00, 1.72498630D+00, 1.95536314D+00, O2 3 2.19613815D+00, 2.33228409D+00, 2.46372468D+00, 2.81946251D+00, O2 @@ -1122,8 +1122,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.37413129D+00, 4.80552063D+00, 5.09890390D+00, 5.60849996D+00, O2 6 5.81406253D+00, 6.02313652D+00, 6.79118093D+00, 7.10088631D+00, O2 7 7.44589981D+00, 7.72098668D+00, 8.00431833D+00, 8.49721164D+00, O2 - 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00/ O2 - DATA TQ_F2/ 40422 + 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00, O2 + 9 8.169 / O2 + DATA TQ_F2/ 61023 1 1.000000000000, 1.072025229283, 1.183449909441, 1.504100103449, F2 2 2.078500176411, 2.229299657974, 2.371200139677, 2.563649814272, F2 3 2.718499960528, 2.955575047844, 3.155199771521, 3.304050104096, F2 @@ -1134,7 +1135,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.970700140732, 5.103549776532, 5.292924626176, 5.459775090992, F2 9 5.632299716011, 5.818849900590, 5.927199821767, 5.971624988511, F2 A 6.000000000000, 10*0.0D+00/ F2 - DATA Q_F2/ 40422 + DATA Q_F2/ 61023 1 6.13517077D-01, 6.82713303D-01, 7.90597670D-01, 1.10497033D+00, F2 2 1.67537171D+00, 1.82606238D+00, 1.96946309D+00, 2.17349304D+00, F2 3 2.35489632D+00, 2.67652992D+00, 2.99108385D+00, 3.25031231D+00, F2 @@ -1144,8 +1145,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 6.46893628D+00, 6.64893428D+00, 6.83869286D+00, 7.03478907D+00, F2 8 7.22194129D+00, 7.55132352D+00, 7.94537785D+00, 8.23598259D+00, F2 9 8.49693797D+00, 8.74774489D+00, 8.88277561D+00, 8.93638936D+00, F2 - A 8.97016806D+00, 10*0.0D+00/ F2 - DATA TQ_Na2/ 40422 + A 8.97016806D+00, 10*0.0D+00, 3.614 / F2 + DATA TQ_Na2/ 61023 1 1.000000000000, 1.294975095381, 1.471399817555, 1.644149968656, Na2 2 1.866024807821, 2.021725162557, 2.238649999716, 2.434425285249, Na2 3 2.630475028245, 2.823175103142, 2.995374974824, 3.151800006978, Na2 @@ -1154,7 +1155,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.215500084262, 4.361574986562, 4.499875030898, 4.896775158491, Na2 7 5.072650204751, 5.259250081749, 5.570374773944, 5.859424747087, Na2 8 6.000000000000, 18*0.0D+00/ Na2 - DATA Q_Na2/ 40422 + DATA Q_Na2/ 61023 1 1.35596615D+00, 1.64950268D+00, 1.82573010D+00, 2.00068094D+00, Na2 2 2.24056498D+00, 2.43001932D+00, 2.73236895D+00, 3.04261822D+00, Na2 3 3.38314801D+00, 3.74196046D+00, 4.08219493D+00, 4.41331772D+00, Na2 @@ -1162,8 +1163,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.69377386D+00, 5.94213479D+00, 6.28460853D+00, 6.77053994D+00, Na2 6 7.09264012D+00, 7.43610294D+00, 7.72650402D+00, 8.39630318D+00, Na2 7 8.63800896D+00, 8.87173752D+00, 9.22859198D+00, 9.53913901D+00, Na2 - 8 9.68603302D+00, 18*0.0D+00/ Na2 - DATA TQ_Mg2/ 40422 + 8 9.68603302D+00, 18*0.0D+00, 7.595 / Na2 + DATA TQ_Mg2/ 61023 1 1.000000000000, 1.075849834695, 1.195725187564, 1.360725149887, Mg2 2 1.545475108000, 1.793900050653, 1.966375179433, 2.120374960987, Mg2 3 2.330074943454, 2.515350273975, 2.621700242198, 2.730299619606, Mg2 @@ -1172,7 +1173,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.213824913805, 4.379750068569, 4.547249718207, 4.747125334936, Mg2 7 4.947800183909, 5.188699808478, 5.419499966132, 5.792299581682, Mg2 8 5.917524541502, 6.000000000000, 17*0.0D+00/ Mg2 - DATA Q_Mg2/ 40422 + DATA Q_Mg2/ 61023 1 1.58527038D+00, 1.66192202D+00, 1.78604017D+00, 1.96904931D+00, Mg2 2 2.20209560D+00, 2.57734201D+00, 2.88523406D+00, 3.19299639D+00, Mg2 3 3.63990280D+00, 4.02563802D+00, 4.23087361D+00, 4.42363345D+00, Mg2 @@ -1180,8 +1181,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.73209724D+00, 5.85057110D+00, 5.96793451D+00, 6.07653409D+00, Mg2 6 6.18529690D+00, 6.44850672D+00, 6.71815238D+00, 7.02088581D+00, Mg2 7 7.29783804D+00, 7.59997189D+00, 7.86720016D+00, 8.27130991D+00, Mg2 - 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00/ Mg2 - DATA TQ_Al2/ 40422 + 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00, 3.406 / Mg2 + DATA TQ_Al2/ 61023 1 1.000000000000, 1.275500096601, 1.635775112133, 1.786474872790, Al2 2 1.924275167919, 2.148774821802, 2.286425152840, 2.442050010296, Al2 3 2.582300401436, 2.836599766189, 3.028674966489, 3.123425272587, Al2 @@ -1190,7 +1191,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.159624909434, 4.380774992227, 4.566274852704, 4.743050206819, Al2 7 4.932049963623, 5.116375060447, 5.489774802444, 5.799600105869, Al2 8 5.921749786856, 6.000000000000, 17*0.0D+00/ Al2 - DATA Q_Al2/ 40422 + DATA Q_Al2/ 61023 1 1.71108464D+00, 1.98461719D+00, 2.34372827D+00, 2.49434140D+00, Al2 2 2.63309432D+00, 2.86943863D+00, 3.02902933D+00, 3.22969280D+00, Al2 3 3.43067914D+00, 3.84021889D+00, 4.18176193D+00, 4.35909843D+00, Al2 @@ -1198,8 +1199,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.80970609D+00, 6.03960491D+00, 6.27834941D+00, 6.52991396D+00, Al2 6 6.77386674D+00, 7.19765202D+00, 7.50312673D+00, 7.76233896D+00, Al2 7 8.01489217D+00, 8.24356047D+00, 8.67092328D+00, 9.00299195D+00, Al2 - 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00/ Al2 - DATA TQ_Si2/ 40422 + 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00, 3.030 / Al2 + DATA TQ_Si2/ 61023 1 1.000000000000, 1.052749764968, 1.134775228769, 1.356275059626, Si2 2 1.840075149855, 1.984250116207, 2.119549954867, 2.308525110793, Si2 3 2.449099952567, 2.619324988393, 2.785199889785, 3.059025221562, Si2 @@ -1209,7 +1210,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.623025331026, 4.789375073304, 4.943299986048, 5.104399635199, Si2 8 5.255550027912, 5.555000305954, 5.800525103892, 5.923224811015, Si2 9 6.000000000000, 14*0.0D+00/ Si2 - DATA Q_Si2/ 40422 + DATA Q_Si2/ 61023 1 1.67570640D+00, 1.72448362D+00, 1.80121667D+00, 2.01255636D+00, Si2 2 2.48619415D+00, 2.62922674D+00, 2.76513529D+00, 2.96392339D+00, Si2 3 3.12591035D+00, 3.34550864D+00, 3.58635085D+00, 4.03567968D+00, Si2 @@ -1218,8 +1219,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.58748556D+00, 6.79857637D+00, 7.00552638D+00, 7.20155616D+00, Si2 7 7.54495319D+00, 7.83554940D+00, 8.07087198D+00, 8.29317296D+00, Si2 8 8.48613327D+00, 8.83900268D+00, 9.10954283D+00, 9.24065073D+00, Si2 - 9 9.32166184D+00, 14*0.0D+00/ Si2 - DATA TQ_P2/ 40422 + 9 9.32166184D+00, 14*0.0D+00, 3.459 / Si2 + DATA TQ_P2/ 61023 1 1.000000000000, 1.142574924223, 1.372599957753, 1.901550112964, P2 2 2.091499900450, 2.259125043355, 2.506124917169, 2.666224761250, P2 3 2.821449996750, 2.958825235969, 3.270150435662, 3.439949593862, P2 @@ -1229,7 +1230,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.458825246746, 4.553650017990, 4.759400098935, 4.904999731278, P2 8 5.069374799097, 5.214174963597, 5.362950127021, 5.615224829309, P2 9 5.809950423662, 5.927774830229, 6.000000000000, 12*0.0D+00/ P2 - DATA Q_P2/ 40422 + DATA Q_P2/ 61023 1 1.06604707D+00, 1.20685695D+00, 1.43502282D+00, 1.96215773D+00, P2 2 2.15193302D+00, 2.32035551D+00, 2.58014713D+00, 2.76803123D+00, P2 3 2.97222316D+00, 3.17220387D+00, 3.68432652D+00, 3.99109609D+00, P2 @@ -1238,8 +1239,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.83596472D+00, 6.23258972D+00, 6.51211651D+00, 6.79651194D+00, P2 7 7.12801266D+00, 7.43151104D+00, 7.98365910D+00, 8.30262371D+00, P2 8 8.61012588D+00, 8.84693057D+00, 9.06602361D+00, 9.39842214D+00, P2 - 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00/ P2 - DATA TQ_S2/ 40422 + 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00, P2 + A 2.639 / P2 + DATA TQ_S2/ 61023 1 1.000000000000, 1.058724924205, 1.150000097233, 1.397050019970, S2 2 1.655025198544, 1.945050160007, 2.106174783123, 2.254500023868, S2 3 2.467199766396, 2.619349984163, 2.800900044007, 2.976250174068, S2 @@ -1248,7 +1250,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.379725063210, 4.455825104172, 4.628949905395, 4.834075206268, S2 7 5.035900049883, 5.222074913385, 5.399149759596, 5.625249953671, S2 8 5.845625170323, 5.940024586445, 6.000000000000, 16*0.0D+00/ S2 - DATA Q_S2/ 40422 + DATA Q_S2/ 61023 1 1.59184745D+00, 1.64513990D+00, 1.72930446D+00, 1.96317425D+00, S2 2 2.21346441D+00, 2.49891874D+00, 2.65871234D+00, 2.80737346D+00, S2 3 3.03089042D+00, 3.20773557D+00, 3.44603016D+00, 3.70610978D+00, S2 @@ -1256,8 +1258,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.63653153D+00, 5.84140220D+00, 6.06843978D+00, 6.49303685D+00, S2 6 6.69428132D+00, 6.90356088D+00, 7.34605312D+00, 7.79991423D+00, S2 7 8.17183329D+00, 8.46045052D+00, 8.70161822D+00, 8.98085357D+00, S2 - 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00/ S2 - DATA TQ_Cl2/ 40422 + 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00, S2 + 9 6.493 / S2 + DATA TQ_Cl2/ 61023 1 1.000000000000, 1.129975121007, 1.340350169226, 1.801449943978, Cl2 2 1.969524874852, 2.125349935490, 2.482049959570, 2.611775039734, Cl2 3 2.736950062765, 3.014700264128, 3.195974910662, 3.350550297035, Cl2 @@ -1267,7 +1270,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.539150119703, 4.716449905254, 4.933275054454, 5.137099866816, Cl2 8 5.481524856919, 5.834675080754, 5.933750150661, 6.000000000000, Cl2 9 15*0.0D+00/ Cl2 - DATA Q_Cl2/ 40422 + DATA Q_Cl2/ 61023 1 1.15976831D+00, 1.28843615D+00, 1.49738218D+00, 1.95704637D+00, Cl2 2 2.12500370D+00, 2.28176806D+00, 2.67028657D+00, 2.83470548D+00, Cl2 3 3.00874110D+00, 3.44604221D+00, 3.76324492D+00, 4.04998965D+00, Cl2 @@ -1276,8 +1279,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.98594827D+00, 6.28173646D+00, 6.68339573D+00, 7.08939086D+00, Cl2 7 7.48788966D+00, 7.84546628D+00, 8.23048689D+00, 8.54709017D+00, Cl2 8 9.00685099D+00, 9.41745080D+00, 9.52614332D+00, 9.59773760D+00, Cl2 - 9 15*0.0D+00/ Cl2 - DATA TQ_K2/ 40422 + 9 15*0.0D+00, 1.260 / Cl2 + DATA TQ_K2/ 61023 1 1.000000000000, 1.168450030101, 1.343000115171, 1.567475103384, K2 2 1.775300098652, 2.027650136506, 2.348300013601, 2.630075091530, K2 3 2.776975032623, 2.931550048738, 3.193774901727, 3.262074883053, K2 @@ -1286,7 +1289,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.302499781013, 4.476725091136, 4.638074934775, 4.958150362508, K2 7 5.286700214845, 5.581450239980, 5.855549644996, 6.000000000000, K2 8 19*0.0D+00/ K2 - DATA Q_K2/ 40422 + DATA Q_K2/ 61023 1 1.78904261D+00, 1.95724710D+00, 2.13270413D+00, 2.36864542D+00, K2 2 2.61503003D+00, 2.96765835D+00, 3.49506483D+00, 4.01251942D+00, K2 3 4.29800462D+00, 4.61064730D+00, 5.18250626D+00, 5.34387680D+00, K2 @@ -1294,8 +1297,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.67085065D+00, 6.97210049D+00, 7.21416979D+00, 7.47031514D+00, K2 6 7.77608732D+00, 8.12646942D+00, 8.41118080D+00, 8.88547037D+00, K2 7 9.29313727D+00, 9.62312131D+00, 9.91435694D+00, 1.00643403D+01, K2 - 8 19*0.0D+00/ K2 - DATA TQ_Cu2/ 40422 + 8 19*0.0D+00, 4.419 / K2 + DATA TQ_Cu2/ 61023 1 1.000000000000, 1.277875165526, 1.609275116488, 1.740449791019, Cu2 2 1.861025152552, 2.162025292553, 2.367800244551, 2.580875106529, Cu2 3 2.847024913584, 3.155249782187, 3.294174902913, 3.428274938080, Cu2 @@ -1303,15 +1306,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.250599911567, 4.415299919041, 4.567800055515, 4.927449773119, Cu2 6 5.085799897243, 5.250299940629, 5.564299690204, 5.789125099551, Cu2 7 5.920175056880, 6.000000000000, 21*0.0D+00/ Cu2 - DATA Q_Cu2/ 40422 + DATA Q_Cu2/ 61023 1 1.50810252D+00, 1.78494237D+00, 2.11582667D+00, 2.24732476D+00, Cu2 2 2.36982356D+00, 2.70227047D+00, 2.97137091D+00, 3.29223352D+00, Cu2 3 3.74423013D+00, 4.32057774D+00, 4.59596581D+00, 4.87229073D+00, Cu2 4 5.44914671D+00, 5.75464859D+00, 6.06589322D+00, 6.56301315D+00, Cu2 5 6.96592054D+00, 7.36723474D+00, 7.68662259D+00, 8.26953341D+00, Cu2 6 8.47896074D+00, 8.68087006D+00, 9.03991003D+00, 9.28364617D+00, Cu2 - 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00/ Cu2 - DATA TQ_As2/ 40422 + 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00, 6.344 / Cu2 + DATA TQ_As2/ 61023 1 1.000000000000, 1.370849906302, 1.747374948045, 1.901950120997, As2 2 2.042224593320, 2.239649844249, 2.397550022419, 2.522874969421, As2 3 2.646550195037, 2.899299727547, 3.148199917021, 3.372375381394, As2 @@ -1320,7 +1323,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.303875068292, 4.400374693868, 4.498625237963, 4.703400192961, As2 7 4.978474801256, 5.291024778613, 5.578800134325, 5.836274819376, As2 8 5.935850267911, 6.000000000000, 17*0.0D+00/ As2 - DATA Q_As2/ 40422 + DATA Q_As2/ 61023 1 1.53610354D+00, 1.90573711D+00, 2.28174681D+00, 2.43639759D+00, As2 2 2.57805215D+00, 2.78658516D+00, 2.97053041D+00, 3.13209019D+00, As2 3 3.30620170D+00, 3.70394635D+00, 4.13923845D+00, 4.55780760D+00, As2 @@ -1328,8 +1331,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.69341938D+00, 5.90595963D+00, 6.50589566D+00, 6.77411506D+00, As2 6 7.05122543D+00, 7.33483780D+00, 7.60035388D+00, 8.08060258D+00, As2 7 8.59702867D+00, 9.06235983D+00, 9.42388426D+00, 9.71727487D+00, As2 - 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00/ As2 - DATA TQ_Se2/ 40422 + 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00, 10.125 / As2 + DATA TQ_Se2/ 61023 1 1.000000000000, 1.097549863011, 1.250000020808, 1.733550105635, Se2 2 1.847824859409, 1.966475182584, 2.102724925585, 2.279499828047, Se2 3 2.394075257449, 2.515575239006, 2.856049764712, 3.028150054141, Se2 @@ -1338,7 +1341,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.339450022581, 4.474650296129, 4.607825036415, 4.963124757647, Se2 7 5.107850014658, 5.261574971082, 5.555075292901, 5.782700226687, Se2 8 5.917299569419, 6.000000000000, 17*0.0D+00/ Se2 - DATA Q_Se2/ 40422 + DATA Q_Se2/ 61023 1 2.07804938D+00, 2.17297026D+00, 2.32233434D+00, 2.80102379D+00, Se2 2 2.91493768D+00, 3.03427926D+00, 3.17587301D+00, 3.37920396D+00, Se2 3 3.53155397D+00, 3.71493763D+00, 4.32818132D+00, 4.66949009D+00, Se2 @@ -1346,8 +1349,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.43141434D+00, 6.66500216D+00, 6.91160264D+00, 7.25878566D+00, Se2 6 7.63888107D+00, 7.95556639D+00, 8.23365176D+00, 8.83570525D+00, Se2 7 9.04031581D+00, 9.24175897D+00, 9.59568075D+00, 9.85161326D+00, Se2 - 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00/ Se2 - DATA TQ_Sb2/ 40422 + 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00, 7.440 / Se2 + DATA TQ_Sb2/ 61023 1 1.000000000000, 1.318525133565, 1.602224947206, 1.740824799851, Sb2 2 1.866749822864, 2.037425373546, 2.186025226727, 2.423599911110, Sb2 3 2.646750159859, 2.923624898216, 3.271425224110, 3.423574900142, Sb2 @@ -1355,15 +1358,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.216199958931, 4.360699801033, 4.526800008856, 4.681725014594, Sb2 6 4.986174894852, 5.139600244104, 5.292674570821, 5.579600004740, Sb2 7 5.803825053883, 5.924850153367, 6.000000000000, 20*0.0D+00/ Sb2 - DATA Q_Sb2/ 40422 + DATA Q_Sb2/ 61023 1 1.83921782D+00, 2.15722105D+00, 2.44074964D+00, 2.57967083D+00, Sb2 2 2.70747388D+00, 2.88859959D+00, 3.06105066D+00, 3.37764614D+00, Sb2 3 3.72185373D+00, 4.19880172D+00, 4.84997048D+00, 5.14781395D+00, Sb2 4 5.43652568D+00, 6.00063966D+00, 6.29686775D+00, 6.60608460D+00, Sb2 5 7.07161411D+00, 7.47511223D+00, 7.89446378D+00, 8.23082828D+00, Sb2 6 8.76151693D+00, 8.98473721D+00, 9.18889538D+00, 9.53801053D+00, Sb2 - 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00/ Sb2 - DATA TQ_Te2/ 40422 + 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00, Sb2 + 8 2.936 / Sb2 + DATA TQ_Te2/ 61023 1 1.000000000000, 1.225224904551, 1.600074893197, 1.725374911889, Te2 2 1.839150123432, 2.129449973500, 2.338299800692, 2.529124862362, Te2 3 2.693674912886, 2.859649704538, 3.005100093795, 3.147550030251, Te2 @@ -1372,7 +1376,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.382799765149, 4.503124717053, 4.673599901480, 4.933700147565, Te2 7 5.088024723711, 5.253224727663, 5.562025077708, 5.843074844490, Te2 8 6.000000000000, 18*0.0D+00/ Te2 - DATA Q_Te2/ 40422 + DATA Q_Te2/ 61023 1 2.42589354D+00, 2.64879192D+00, 3.02175207D+00, 3.14720803D+00, Te2 2 3.26279538D+00, 3.58289918D+00, 3.85480258D+00, 4.13906177D+00, Te2 3 4.40948214D+00, 4.70613712D+00, 4.98849950D+00, 5.28539667D+00, Te2 @@ -1380,8 +1384,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 7.10523674D+00, 7.52541364D+00, 7.73104355D+00, 7.94331777D+00, Te2 6 8.21577886D+00, 8.45526992D+00, 8.74915948D+00, 9.11881785D+00, Te2 7 9.30973049D+00, 9.50115423D+00, 9.83956397D+00, 1.01355737D+01, Te2 - 8 1.02978452D+01, 18*0.0D+00/ Te2 - DATA TQ_I2/ 40422 + 8 1.02978452D+01, 18*0.0D+00, 7.723 / Te2 + DATA TQ_I2/ 61023 1 1.000000000000, 1.539874971774, 1.763624842518, 1.926025015845, I2 2 2.096375037619, 2.234224805867, 2.368575118927, 2.715150136670, I2 3 2.937649961788, 3.137699843444, 3.228999705451, 3.316299851448, I2 @@ -1390,7 +1394,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.262874882831, 4.377799650592, 4.497325386338, 4.743900063643, I2 7 5.049550106175, 5.354824562636, 5.601975056214, 5.796849757977, I2 8 5.923274821549, 6.000000000000, 17*0.0D+00/ I2 - DATA Q_I2/ 40422 + DATA Q_I2/ 61023 1 1.96989014D+00, 2.50931808D+00, 2.73516317D+00, 2.90697758D+00, I2 2 3.10480577D+00, 3.28350480D+00, 3.47510083D+00, 4.03945058D+00, I2 3 4.44192847D+00, 4.82296746D+00, 5.00316045D+00, 5.18272974D+00, I2 @@ -1398,8 +1402,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.30216833D+00, 6.66608544D+00, 6.98501310D+00, 7.28084595D+00, I2 6 8.07402839D+00, 8.35380783D+00, 8.62057823D+00, 9.10044942D+00, I2 7 9.58678059D+00, 9.99122364D+00, 1.02829482D+01, 1.04993938D+01, I2 - 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00/ I2 - DATA TQ_Cs2/ 40422 + 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00, 16.538 / I2 + DATA TQ_Cs2/ 61023 1 1.000000000000, 1.092450222163, 1.278100171525, 1.429174798440, Cs2 2 1.585550059494, 1.800050170176, 2.029849752876, 2.214450034297, Cs2 3 2.398074933282, 2.578350208950, 2.745399973827, 2.895550360492, Cs2 @@ -1408,7 +1412,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 3.980124577824, 4.118950047161, 4.370574997151, 4.623500246692, Cs2 7 4.982850026291, 5.297099732007, 5.583150347303, 5.845175244953, Cs2 8 6.000000000000, 18*0.0D+00/ Cs2 - DATA Q_Cs2/ 40422 + DATA Q_Cs2/ 61023 1 2.73981004D+00, 2.83455560D+00, 3.03548761D+00, 3.21701396D+00, Cs2 2 3.42703291D+00, 3.75189938D+00, 4.13949264D+00, 4.47313975D+00, Cs2 3 4.81978346D+00, 5.17186038D+00, 5.50835687D+00, 5.82292962D+00, Cs2 @@ -1416,200 +1420,202 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 7.10205349D+00, 7.32162615D+00, 7.52001233D+00, 8.02149637D+00, Cs2 6 8.25606562D+00, 8.48339757D+00, 8.86606109D+00, 9.21148606D+00, Cs2 7 9.64697174D+00, 9.99428900D+00, 1.02958767D+01, 1.05655693D+01, Cs2 - 8 1.07231893D+01, 18*0.0D+00/ Cs2 - DATA TQ_H2p/ 40422 - 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2p - 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2p - 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2p - 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2p - 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2p - 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2p - 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2p - 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2p - 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2p - A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2p - B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2p - C 5.921424842575, 5.969500162036, 6.000000000000/ H2p - DATA Q_H2p/ 40422 - 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2p - 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2p - 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2p - 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2p - 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2p - 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2p - 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2p - 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2p - 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2p - A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2p - B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2p - C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00/ H2p - DATA TQ_He2p/ 40422 - 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2p - 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2p - 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2p - 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2p - 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2p - 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2p - 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2p - 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2p - 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2p - DATA Q_He2p/ 40422 - 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2p - 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2p - 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2p - 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2p - 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2p - 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2p - 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2p - 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2p - 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00/ He2p - DATA TQ_C2p/ 40422 - 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2p - 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2p - 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2p - 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2p - 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2p - 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2p - 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2p - DATA Q_C2p/ 40422 - 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2p - 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2p - 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2p - 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2p - 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2p - 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2p - 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00/ C2p - DATA TQ_N2p/ 40422 - 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2p - 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2p - 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2p - 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2p - 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2p - 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2p - 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2p - 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2p - 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2p - DATA Q_N2p/ 40422 - 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2p - 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2p - 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2p - 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2p - 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2p - 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2p - 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2p - 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2p - 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00/ N2p - DATA TQ_O2p/ 40422 - 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2p - 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2p - 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2p - 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2p - 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2p - 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2p - 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2p - 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2p - 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2p - A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2p - DATA Q_O2p/ 40422 - 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2p - 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2p - 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2p - 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2p - 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2p - 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2p - 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2p - 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2p - 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2p - A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00/ O2p - DATA TQ_Ne2p/ 40422 - 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2p - 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2p - 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2p - 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2p - 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2p - 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2p - 7 6.000000000000, 22*0.0D+00/ Ne2p - DATA Q_Ne2p/ 40422 - 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2p - 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2p - 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2p - 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2p - 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2p - 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2p - 7 8.08698787D+00, 22*0.0D+00/ Ne2p - DATA TQ_P2p/ 40422 - 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2p - 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2p - 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2p - 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2p - 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2p - 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2p - 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2p - 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2p - DATA Q_P2p/ 40422 - 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2p - 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2p - 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2p - 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2p - 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2p - 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2p - 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2p - 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00/ P2p - DATA TQ_S2p/ 40422 - 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2p - 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2p - 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2p - 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2p - 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2p - 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2p - 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2p - 8 6.000000000000, 18*0.0D+00/ S2p - DATA Q_S2p/ 40422 - 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2p - 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2p - 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2p - 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2p - 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2p - 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2p - 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2p - 8 9.32791437D+00, 18*0.0D+00/ S2p - DATA TQ_H2m/ 40422 - 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2m - 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2m - 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2m - 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2m - 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2m - 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2m - 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2m - 8 6.000000000000, 18*0.0D+00/ H2m - DATA Q_H2m/ 40422 - 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2m - 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2m - 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2m - 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2m - 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2m - 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2m - 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2m - 8 5.38267523D+00, 18*0.0D+00/ H2m - DATA TQ_C2m/ 40422 - 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2m - 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2m - 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2m - 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2m - 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2m - 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2m - 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2m - 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2m - DATA Q_C2m/ 40422 - 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2m - 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2m - 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2m - 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2m - 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2m - 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2m - 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2m - 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00/ C2m - DATA TQ_LiH/ 40422 + 8 1.07231893D+01, 18*0.0D+00, 5.314 / Cs2 + DATA TQ_H2p/ 61023 + 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2+ + 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2+ + 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2+ + 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2+ + 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2+ + 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2+ + 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2+ + 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2+ + 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2+ + A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2+ + B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2+ + C 5.921424842575, 5.969500162036, 6.000000000000/ H2+ + DATA Q_H2p/ 61023 + 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2+ + 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2+ + 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2+ + 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2+ + 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2+ + 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2+ + 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2+ + 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2+ + 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2+ + A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2+ + B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2+ + C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00, 6.854 / H2+ + DATA TQ_He2p/ 61023 + 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2+ + 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2+ + 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2+ + 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2+ + 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2+ + 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2+ + 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2+ + 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2+ + 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2+ + DATA Q_He2p/ 61023 + 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2+ + 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2+ + 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2+ + 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2+ + 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2+ + 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2+ + 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2+ + 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2+ + 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00, 4.354 / He2+ + DATA TQ_C2p/ 61023 + 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2+ + 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2+ + 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2+ + 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2+ + 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2+ + 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2+ + 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2+ + DATA Q_C2p/ 61023 + 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2+ + 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2+ + 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2+ + 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2+ + 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2+ + 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2+ + 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00, C2+ + 8 1.485 / C2+ + DATA TQ_N2p/ 61023 + 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2+ + 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2+ + 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2+ + 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2+ + 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2+ + 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2+ + 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2+ + 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2+ + 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2+ + DATA Q_N2p/ 61023 + 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2+ + 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2+ + 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2+ + 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2+ + 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2+ + 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2+ + 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2+ + 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2+ + 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00, 12.139 / N2+ + DATA TQ_O2p/ 61023 + 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2+ + 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2+ + 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2+ + 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2+ + 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2+ + 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2+ + 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2+ + 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2+ + 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2+ + A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2+ + DATA Q_O2p/ 61023 + 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2+ + 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2+ + 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2+ + 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2+ + 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2+ + 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2+ + 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2+ + 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2+ + 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2+ + A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00, 13.236 / O2+ + DATA TQ_Ne2p/ 61023 + 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2+ + 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2+ + 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2+ + 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2+ + 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2+ + 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2+ + 7 6.000000000000, 22*0.0D+00/ Ne2+ + DATA Q_Ne2p/ 61023 + 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2+ + 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2+ + 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2+ + 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2+ + 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2+ + 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2+ + 7 8.08698787D+00, 22*0.0D+00, 11.856 / Ne2+ + DATA TQ_P2p/ 61023 + 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2+ + 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2+ + 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2+ + 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2+ + 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2+ + 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2+ + 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2+ + 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2+ + DATA Q_P2p/ 61023 + 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2+ + 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2+ + 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2+ + 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2+ + 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2+ + 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2+ + 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2+ + 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00, 5.101 / P2+ + DATA TQ_S2p/ 61023 + 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2+ + 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2+ + 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2+ + 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2+ + 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2+ + 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2+ + 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2+ + 8 6.000000000000, 18*0.0D+00/ S2+ + DATA Q_S2p/ 61023 + 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2+ + 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2+ + 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2+ + 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2+ + 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2+ + 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2+ + 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2+ + 8 9.32791437D+00, 18*0.0D+00, 7.940 / S2+ + DATA TQ_H2m/ 61023 + 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2- + 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2- + 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2- + 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2- + 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2- + 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2- + 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2- + 8 6.000000000000, 18*0.0D+00/ H2- + DATA Q_H2m/ 61023 + 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2- + 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2- + 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2- + 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2- + 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2- + 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2- + 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2- + 8 5.38267523D+00, 18*0.0D+00, 5.852 / H2- + DATA TQ_C2m/ 61023 + 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2- + 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2- + 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2- + 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2- + 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2- + 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2- + 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2- + 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2- + DATA Q_C2m/ 61023 + 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2- + 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2- + 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2- + 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2- + 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2- + 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2- + 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2- + 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00, C2- + 9 0.000 / C2- + DATA TQ_LiH/ 61023 1 1.000000000000, 1.024500086928, 1.062675012498, 1.160324850430, LiH 2 1.285249843264, 1.427574765228, 1.793450043898, 2.216324929048, LiH 3 2.351450139487, 2.488999938908, 2.850875231735, 2.994125040949, LiH @@ -1620,7 +1626,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.831125186144, 4.984449738793, 5.135850091898, 5.293424736887, LiH 9 5.584900051305, 5.860349725517, 5.944374796927, 6.000000000000, LiH A 11*0.0D+00/ LiH - DATA Q_LiH/ 40422 + DATA Q_LiH/ 61023 1 1.35052985D-01, 1.49978809D-01, 1.74464003D-01, 2.42844694D-01, LiH 2 3.39562723D-01, 4.58727440D-01, 7.91422670D-01, 1.19972013D+00, LiH 3 1.33298774D+00, 1.47020639D+00, 1.86212306D+00, 2.04549894D+00, LiH @@ -1630,8 +1636,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 5.20735691D+00, 5.44710252D+00, 5.67007688D+00, 6.07066996D+00, LiH 8 6.32188037D+00, 6.57850565D+00, 6.80268105D+00, 7.01381358D+00, LiH 9 7.36559132D+00, 7.67081494D+00, 7.76076657D+00, 7.81973138D+00, LiH - A 11*0.0D+00/ LiH - DATA TQ_BeH/ 40422 + A 11*0.0D+00, 2.270 / LiH + DATA TQ_BeH/ 61023 1 1.000000000000, 1.025825118198, 1.066150085047, 1.166924999251, BeH 2 1.292450034910, 1.433324896396, 1.639724857748, 1.857950079602, BeH 3 2.101175189873, 2.362400159004, 2.531750103629, 2.685725289858, BeH @@ -1641,7 +1647,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.443999850985, 4.551499944619, 4.837724662171, 5.193899883283, BeH 8 5.492150233937, 5.829674986174, 5.932374912931, 6.000000000000, BeH 9 15*0.0D+00/ BeH - DATA Q_BeH/ 40422 + DATA Q_BeH/ 61023 1 6.51544459D-02, 7.62765116D-02, 9.55810321D-02, 1.53019135D-01, BeH 2 2.38848179D-01, 3.48070873D-01, 5.23986886D-01, 7.22827216D-01, BeH 3 9.53642837D-01, 1.20787080D+00, 1.37500999D+00, 1.52914984D+00, BeH @@ -1650,8 +1656,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 3.66654331D+00, 4.08914067D+00, 4.38510607D+00, 4.70796534D+00, BeH 7 5.03139133D+00, 5.31243121D+00, 5.98896582D+00, 6.69902072D+00, BeH 8 7.18415785D+00, 7.63991106D+00, 7.76511257D+00, 7.84507263D+00, BeH - 9 15*0.0D+00/ BeH - DATA TQ_BH/ 40422 + 9 15*0.0D+00, 10.965 / BeH + DATA TQ_BH/ 61023 1 1.000000000000, 1.027150141070, 1.069625174036, 1.174025169028, BH 2 1.304274799637, 1.445225185406, 1.648200042184, 1.863275055045, BH 3 2.112675156964, 2.379675055616, 2.557474899847, 2.727399971703, BH @@ -1660,7 +1666,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.155774896469, 4.279924751118, 4.539924993986, 4.765900189189, BH 7 5.346025101677, 5.596225064950, 5.799425067712, 5.923899953222, BH 8 6.000000000000, 18*0.0D+00/ BH - DATA Q_BH/ 40422 + DATA Q_BH/ 61023 1 4.15504501D-02, 5.05662129D-02, 6.69399420D-02, 1.18345460D-01, BH 2 2.00671250D-01, 3.05370893D-01, 4.74095211D-01, 6.67212071D-01, BH 3 9.01999156D-01, 1.16082379D+00, 1.33588411D+00, 1.50550422D+00, BH @@ -1668,8 +1674,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 2.77093497D+00, 3.03732641D+00, 3.30950223D+00, 3.66650659D+00, BH 6 3.94681478D+00, 4.24984884D+00, 4.84510594D+00, 5.29691493D+00, BH 7 6.18962809D+00, 6.49781029D+00, 6.72997451D+00, 6.86678512D+00, BH - 8 6.94891100D+00, 18*0.0D+00/ BH - DATA TQ_CH/ 40422 + 8 6.94891100D+00, 18*0.0D+00, 5.151 / BH + DATA TQ_CH/ 61023 1 1.000000000000, 1.173400153049, 1.352299968787, 1.501275029849, CH 2 1.645824998336, 1.889099838928, 2.089299991354, 2.339149982452, CH 3 2.590700042421, 2.755125098355, 2.914250076732, 3.257199743645, CH @@ -1679,7 +1685,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.993625104189, 5.239499840183, 5.366225027662, 5.501924682728, CH 8 5.675225153896, 5.824449898742, 5.931275091934, 5.973149977475, CH 9 6.000000000000, 14*0.0D+00/ CH - DATA Q_CH/ 40422 + DATA Q_CH/ 61023 1 1.07938797D+00, 1.08220703D+00, 1.09814903D+00, 1.13262998D+00, CH 2 1.18892732D+00, 1.32908283D+00, 1.47621589D+00, 1.68573211D+00, CH 3 1.91467341D+00, 2.07086946D+00, 2.22814186D+00, 2.62299670D+00, CH @@ -1688,8 +1694,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.97008915D+00, 5.19879308D+00, 5.60046806D+00, 5.93381537D+00, CH 7 6.25044871D+00, 6.69183963D+00, 6.90412671D+00, 7.11716801D+00, CH 8 7.36796149D+00, 7.56704273D+00, 7.70161935D+00, 7.75283327D+00, CH - 9 7.78525985D+00, 14*0.0D+00/ CH - DATA TQ_NH/ 40422 + 9 7.78525985D+00, 14*0.0D+00, 12.689 / CH + DATA TQ_NH/ 61023 1 1.000000000000, 1.033799806966, 1.087400090412, 1.214300128751, NH 2 1.380375111127, 1.509025202161, 1.743574862759, 1.992774839548, NH 3 2.241100014623, 2.498825179425, 2.671974741775, 2.839074965766, NH @@ -1699,7 +1705,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.435325362458, 4.536550177429, 4.724025182026, 4.894600380645, NH 8 5.062025072611, 5.328575163963, 5.621500211944, 5.859399751340, NH 9 5.944749734512, 6.000000000000, 13*0.0D+00/ NH - DATA Q_NH/ 40422 + DATA Q_NH/ 61023 1 4.88794663D-01, 4.93630140D-01, 5.04157775D-01, 5.45651989D-01, NH 2 6.34708210D-01, 7.23604309D-01, 9.11981718D-01, 1.13383714D+00, NH 3 1.36718143D+00, 1.61664972D+00, 1.78687411D+00, 1.95316843D+00, NH @@ -1708,8 +1714,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 3.80196216D+00, 4.23673832D+00, 4.44146358D+00, 4.64537179D+00, NH 7 4.90285077D+00, 5.13135394D+00, 5.50891002D+00, 5.81281886D+00, NH 8 6.08565145D+00, 6.48022093D+00, 6.86604427D+00, 7.15063712D+00, NH - 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00/ NH - DATA TQ_OH/ 40422 + 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00, 0.000 / NH + DATA TQ_OH/ 61023 1 1.000000000000, 1.208724996808, 1.465825166175, 1.565150042784, OH 2 1.671150102995, 1.836800071062, 2.110099698252, 2.339625084024, OH 3 2.588449818391, 2.767174973546, 2.925825053371, 3.178374943951, OH @@ -1719,7 +1725,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.894600380645, 5.003049700843, 5.185600313879, 5.447500242678, OH 8 5.746200145710, 5.902425151557, 5.961849728222, 6.000000000000, OH 9 15*0.0D+00/ OH - DATA Q_OH/ 40422 + DATA Q_OH/ 61023 1 1.07919813D+00, 1.08016888D+00, 1.09772270D+00, 1.11783602D+00, OH 2 1.15088024D+00, 1.22645146D+00, 1.40318914D+00, 1.58582710D+00, OH 3 1.80512358D+00, 1.97134077D+00, 2.12384152D+00, 2.38508416D+00, OH @@ -1728,8 +1734,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.62463334D+00, 4.94598910D+00, 5.35557988D+00, 5.62311555D+00, OH 7 5.88446380D+00, 6.12128175D+00, 6.47647742D+00, 6.90630461D+00, OH 8 7.31667094D+00, 7.50907137D+00, 7.57939525D+00, 7.62384258D+00, OH - 9 15*0.0D+00/ OH - DATA TQ_HF/ 40422 + 9 15*0.0D+00, 2.553 / OH + DATA TQ_HF/ 61023 1 1.000000000000, 1.037124879301, 1.098174875079, 1.247649936558, HF 2 1.375450017278, 1.537099879224, 1.732850090232, 1.967575202280, HF 3 2.254725072319, 2.621975301731, 2.794599978907, 2.961699759104, HF @@ -1739,7 +1745,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.677999877295, 4.813799784802, 4.946299982179, 5.080850107457, HF 8 5.403549972397, 5.727100048457, 5.894925428607, 5.958850239584, HF 9 6.000000000000, 14*0.0D+00/ HF - DATA Q_HF/ 40422 + DATA Q_HF/ 61023 1 3.50501696D-03, 5.67609349D-03, 1.14923002D-02, 4.38057874D-02, HF 2 9.73393641D-02, 1.95355050D-01, 3.42947169D-01, 5.43552461D-01, HF 3 8.08252497D-01, 1.16254050D+00, 1.33248554D+00, 1.49915626D+00, HF @@ -1748,8 +1754,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 3.64166044D+00, 3.88383408D+00, 4.07349162D+00, 4.28546504D+00, HF 7 4.62747240D+00, 4.98161243D+00, 5.30628797D+00, 5.60983624D+00, HF 8 6.23325956D+00, 6.73465015D+00, 6.95944244D+00, 7.04040091D+00, HF - 9 7.09136540D+00, 14*0.0D+00/ HF - DATA TQ_NaH/ 40422 + 9 7.09136540D+00, 14*0.0D+00, 6.357 / HF + DATA TQ_NaH/ 61023 1 1.000000000000, 1.023825063940, 1.060899972876, 1.156125017134, NaH 2 1.411099873437, 1.751600038514, 2.141650069651, 2.391300126859, NaH 3 2.535374932932, 2.764875330776, 2.897899970035, 3.037750332450, NaH @@ -1758,7 +1764,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.502524592244, 4.664600024220, 4.969725197225, 5.126349761523, NaH 7 5.291499699219, 5.582425441726, 5.848250010250, 5.940024586445, NaH 8 6.000000000000, 18*0.0D+00/ NaH - DATA Q_NaH/ 40422 + DATA Q_NaH/ 61023 1 2.61321662D-01, 2.79431279D-01, 3.08263122D-01, 3.85466601D-01, NaH 2 6.08392080D-01, 9.27616764D-01, 1.30774365D+00, 1.55574095D+00, NaH 3 1.70280181D+00, 1.95759800D+00, 2.12556107D+00, 2.32256219D+00, NaH @@ -1766,8 +1772,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.11326746D+00, 4.41614720D+00, 4.87217471D+00, 5.21146250D+00, NaH 6 5.61900821D+00, 5.95138759D+00, 6.46483605D+00, 6.68698117D+00, NaH 7 6.90087708D+00, 7.24415850D+00, 7.53543715D+00, 7.63298415D+00, NaH - 8 7.69612841D+00, 18*0.0D+00/ NaH - DATA TQ_MgH/ 40422 + 8 7.69612841D+00, 18*0.0D+00, 13.292 / NaH + DATA TQ_MgH/ 61023 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161449881240, MgH 2 1.425700063803, 1.786699878423, 2.213899912582, 2.355674681071, MgH 3 2.502649622747, 2.640400275037, 2.868875070716, 3.000974836940, MgH @@ -1776,7 +1782,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.314374678332, 4.409974858808, 4.635625119687, 4.796599809618, MgH 7 4.955700090261, 5.232600046992, 5.530099741504, 5.836049855758, MgH 8 5.935200375597, 6.000000000000, 17*0.0D+00/ MgH - DATA Q_MgH/ 40422 + DATA Q_MgH/ 61023 1 5.08273203D-01, 5.25741345D-01, 5.53802531D-01, 6.30137675D-01, MgH 2 8.55556570D-01, 1.19105186D+00, 1.60660154D+00, 1.74679029D+00, MgH 3 1.89347781D+00, 2.03432602D+00, 2.28845983D+00, 2.45568128D+00, MgH @@ -1784,8 +1790,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.60670749D+00, 4.33711051D+00, 4.74461442D+00, 5.05614928D+00, MgH 6 5.32051602D+00, 5.54230488D+00, 6.01259082D+00, 6.31381354D+00, MgH 7 6.59066133D+00, 7.02740942D+00, 7.43737626D+00, 7.80998436D+00, MgH - 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00/ MgH - DATA TQ_AlH/ 40422 + 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00, 12.962 / MgH + DATA TQ_AlH/ 61023 1 1.000000000000, 1.024700093739, 1.063150021477, 1.162174901095, AlH 2 1.424750174919, 1.763499840082, 2.204849943981, 2.402350112069, AlH 3 2.572800186176, 2.847149892497, 3.019975447026, 3.192525104130, AlH @@ -1794,7 +1800,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.188049916581, 4.277525157242, 4.480299620016, 4.635650115615, AlH 7 4.792924631644, 5.143550160128, 5.493550125855, 5.785324917908, AlH 8 5.916649678051, 6.000000000000, 17*0.0D+00/ AlH - DATA Q_AlH/ 40422 + DATA Q_AlH/ 61023 1 1.79398302D-01, 1.96125505D-01, 2.23156241D-01, 2.97480046D-01, AlH 2 5.17470284D-01, 8.29169723D-01, 1.25654030D+00, 1.45159173D+00, AlH 3 1.62184739D+00, 1.91204704D+00, 2.12117837D+00, 2.36064154D+00, AlH @@ -1802,8 +1808,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.45652241D+00, 3.77983022D+00, 3.95004436D+00, 4.12193867D+00, AlH 6 4.32742438D+00, 4.49530056D+00, 4.83492309D+00, 5.06573817D+00, AlH 7 5.28152430D+00, 5.71873427D+00, 6.11479811D+00, 6.42657377D+00, AlH - 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00/ AlH - DATA TQ_SiH/ 40422 + 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00, 1.874 / AlH + DATA TQ_SiH/ 61023 1 1.000000000000, 1.035049830080, 1.089700157215, 1.226274922073, SiH 2 1.376400037083, 1.529625221137, 1.728699996521, 1.972124852152, SiH 3 2.209975059077, 2.470025247938, 2.686200213277, 2.985149685851, SiH @@ -1812,7 +1818,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.471250064145, 4.601875069066, 4.771750152870, 4.941349866798, SiH 7 5.067175053447, 5.199674865453, 5.341049967058, 5.477175021575, SiH 8 5.838299785989, 5.935400342463, 6.000000000000, 16*0.0D+00/ SiH - DATA Q_SiH/ 40422 + DATA Q_SiH/ 61023 1 1.08936696D+00, 1.09330412D+00, 1.10151722D+00, 1.13512154D+00, SiH 2 1.19528492D+00, 1.27960704D+00, 1.41632243D+00, 1.61247585D+00, SiH 3 1.82352756D+00, 2.06729080D+00, 2.27746301D+00, 2.59565620D+00, SiH @@ -1820,8 +1826,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.94845161D+00, 4.23070381D+00, 4.61500758D+00, 4.97471134D+00, SiH 6 5.54634292D+00, 5.84671565D+00, 6.22947751D+00, 6.59677457D+00, SiH 7 6.85309645D+00, 7.10384502D+00, 7.34847630D+00, 7.56307794D+00, SiH - 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00/ SiH - DATA TQ_PH/ 40422 + 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00, SiH + 9 5.207 / SiH + DATA TQ_PH/ 61023 1 1.000000000000, 1.026125123376, 1.066800101211, 1.170100070462, PH 2 1.304199798613, 1.454599912580, 1.643149946573, 1.846049827844, PH 3 2.088999928006, 2.339250003836, 2.533425115661, 2.715875016334, PH @@ -1831,7 +1838,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.621900291001, 4.802749827573, 4.981774928336, 5.244724927171, PH 8 5.555850158025, 5.844725212621, 5.938649804396, 6.000000000000, PH 9 15*0.0D+00/ PH - DATA Q_PH/ 40422 + DATA Q_PH/ 61023 1 5.80983186D-01, 5.95221598D-01, 6.19029320D-01, 6.87066997D-01, PH 2 7.87539478D-01, 9.11403333D-01, 1.07775658D+00, 1.26563661D+00, PH 3 1.49797968D+00, 1.74230296D+00, 1.93407078D+00, 2.11622595D+00, PH @@ -1840,8 +1847,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.70042923D+00, 4.88998942D+00, 5.12446102D+00, 5.33037401D+00, PH 7 5.66759416D+00, 5.97942185D+00, 6.26428774D+00, 6.65023591D+00, PH 8 7.05978543D+00, 7.40265162D+00, 7.50846383D+00, 7.57641934D+00, PH - 9 15*0.0D+00/ PH - DATA TQ_HS/ 40422 + 9 15*0.0D+00, 6.941 / PH + DATA TQ_HS/ 61023 1 1.000000000000, 1.033824807423, 1.087525092817, 1.228049958588, HS 2 1.367299827334, 1.507150157465, 1.734825133690, 1.935974975560, HS 3 2.165424874516, 2.378999908238, 2.587324640122, 2.770550382910, HS @@ -1850,7 +1857,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.280549857890, 4.374150132554, 4.465475085298, 4.671199882467, HS 7 4.890300293536, 5.167899627539, 5.518425129391, 5.762324850184, HS 8 5.909824886867, 6.000000000000, 17*0.0D+00/ HS - DATA Q_HS/ 40422 + DATA Q_HS/ 61023 1 7.81525218D-01, 7.83186883D-01, 7.87090169D-01, 8.07782802D-01, HS 2 8.47856092D-01, 9.09066425D-01, 1.04702682D+00, 1.19795795D+00, HS 3 1.39178181D+00, 1.58541585D+00, 1.78203160D+00, 1.95985177D+00, HS @@ -1858,8 +1865,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.59077424D+00, 3.80303624D+00, 4.17624215D+00, 4.34693911D+00, HS 6 4.53205276D+00, 4.73866987D+00, 4.92652158D+00, 5.30687383D+00, HS 7 5.66319206D+00, 6.06177529D+00, 6.50201563D+00, 6.78040320D+00, HS - 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00/ HS - DATA TQ_HCl/ 40422 + 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00, 6.552 / HS + DATA TQ_HCl/ 61023 1 1.000000000000, 1.024175075860, 1.061949996707, 1.155275154985, HCl 2 1.281275012396, 1.419900077318, 1.619924888617, 1.825824836663, HCl 3 2.161750233638, 2.504650032127, 2.683300052519, 2.839325020297, HCl @@ -1870,7 +1877,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.717249762713, 4.806700019631, 4.897325061972, 5.082125385609, HCl 9 5.455350002667, 5.699024965827, 5.880400037135, 5.953375193794, HCl A 6.000000000000, 10*0.0D+00/ HCl - DATA Q_HCl/ 40422 + DATA Q_HCl/ 61023 1 6.04745499D-02, 7.04340892D-02, 8.77296973D-02, 1.38698740D-01, HCl 2 2.22303916D-01, 3.27841963D-01, 4.96214625D-01, 6.82056353D-01, HCl 3 1.00051782D+00, 1.33571449D+00, 1.51263055D+00, 1.66893641D+00, HCl @@ -1880,8 +1887,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.61627882D+00, 4.92472298D+00, 5.18175855D+00, 5.45764293D+00, HCl 8 5.72325778D+00, 6.04376626D+00, 6.34408712D+00, 6.88254792D+00, HCl 9 7.71511152D+00, 8.12456142D+00, 8.38458628D+00, 8.48139685D+00, HCl - A 8.54134678D+00, 10*0.0D+00/ HCl - DATA TQ_KH/ 40422 + A 8.54134678D+00, 10*0.0D+00, 7.341 / HCl + DATA TQ_KH/ 61023 1 1.000000000000, 1.058424917560, 1.149325082136, 1.390524870935, KH 2 1.691925101230, 2.029324844424, 2.207750422239, 2.375000007897, KH 3 2.594750220414, 2.806849994726, 3.189399667687, 3.305250265420, KH @@ -1890,7 +1897,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.299275044639, 4.483174974715, 4.668299714364, 4.864399872009, KH 7 5.076425112137, 5.446975122773, 5.775824791290, 6.000000000000, KH 8 19*0.0D+00/ KH - DATA Q_KH/ 40422 + DATA Q_KH/ 61023 1 6.86822243D-01, 7.36090780D-01, 8.15068903D-01, 1.03470546D+00, KH 2 1.32185790D+00, 1.65198334D+00, 1.82872723D+00, 1.99648056D+00, KH 3 2.22880478D+00, 2.48472078D+00, 3.06425641D+00, 3.27133158D+00, KH @@ -1898,8 +1905,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.44768303D+00, 4.61993611D+00, 4.82502454D+00, 4.99280524D+00, KH 6 5.30043643D+00, 5.55954602D+00, 5.79370273D+00, 6.02481808D+00, KH 7 6.26268701D+00, 6.65969674D+00, 7.00008438D+00, 7.22855583D+00, KH - 8 19*0.0D+00/ KH - DATA TQ_CaH/ 40422 + 8 19*0.0D+00, 8.073 / KH + DATA TQ_CaH/ 61023 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161224875078, CaH 2 1.418175025408, 1.735350145567, 2.193549951582, 2.349050179280, CaH 3 2.496800255657, 2.844975249949, 3.001774703147, 3.166224743194, CaH @@ -1908,7 +1915,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.259750163794, 4.365649902864, 4.470550185306, 4.689324705591, CaH 7 4.904749773213, 5.136749929839, 5.476850076902, 5.739649817611, CaH 8 5.896825155262, 5.959900063505, 6.000000000000, 16*0.0D+00/ CaH - DATA Q_CaH/ 40422 + DATA Q_CaH/ 61023 1 6.07112027D-01, 6.26607170D-01, 6.57547675D-01, 7.39831451D-01, CaH 2 9.68968614D-01, 1.26850432D+00, 1.71609544D+00, 1.87002327D+00, CaH 3 2.01788354D+00, 2.39804530D+00, 2.60059188D+00, 2.84014415D+00, CaH @@ -1916,8 +1923,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.00710385D+00, 4.31980712D+00, 4.90508412D+00, 5.14636082D+00, CaH 6 5.40629637D+00, 5.69199383D+00, 5.95299865D+00, 6.43318241D+00, CaH 7 6.83919275D+00, 7.22011373D+00, 7.69696281D+00, 8.01868695D+00, CaH - 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00/ CaH - DATA TQ_TiH/ 40422 + 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00, CaH + 9 11.745 / CaH + DATA TQ_TiH/ 61023 1 1.000000000000, 1.098574882803, 1.276300120171, 1.467100192320, TiH 2 1.655875053184, 1.816375102377, 1.962775106907, 2.259750180244, TiH 3 2.449149944258, 2.620675020303, 2.782575255160, 2.939274704990, TiH @@ -1926,7 +1934,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.187749967688, 4.369000049181, 4.583575262773, 4.743825076276, TiH 7 4.931600042584, 5.127924661237, 5.464550069624, 5.766525086305, TiH 8 5.910299920246, 6.000000000000, 17*0.0D+00/ TiH - DATA Q_TiH/ 40422 + DATA Q_TiH/ 61023 1 1.14731427D+00, 1.15026516D+00, 1.16776275D+00, 1.21845907D+00, TiH 2 1.31621745D+00, 1.44392411D+00, 1.59616167D+00, 1.98043085D+00, TiH 3 2.24768070D+00, 2.49650481D+00, 2.74861761D+00, 3.02321479D+00, TiH @@ -1934,8 +1942,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.74397821D+00, 5.19467377D+00, 5.66365980D+00, 5.94099684D+00, TiH 6 6.18711273D+00, 6.56691169D+00, 6.93328916D+00, 7.16528187D+00, TiH 7 7.40979337D+00, 7.64618481D+00, 8.02434700D+00, 8.34596979D+00, TiH - 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00/ TiH - DATA TQ_CrH/ 40422 + 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00, 8.703 / TiH + DATA TQ_CrH/ 61023 1 1.000000000000, 1.023975069049, 1.061324982522, 1.157399810356, CrH 2 1.414874947605, 1.787574900679, 2.241350065711, 2.405424813012, CrH 3 2.568224993469, 2.892249981093, 3.021300247353, 3.165724827100, CrH @@ -1944,7 +1952,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.066274840722, 4.155924928910, 4.262999909653, 4.371025095009, CrH 7 4.604324647995, 4.944574777741, 5.312075064027, 5.588324797528, CrH 8 5.820074720758, 5.930475222118, 6.000000000000, 16*0.0D+00/ CrH - DATA Q_CrH/ 40422 + DATA Q_CrH/ 61023 1 9.65476407D-01, 9.81944940D-01, 1.00850396D+00, 1.08112817D+00, CrH 2 1.29732439D+00, 1.64141098D+00, 2.08222760D+00, 2.24449578D+00, CrH 3 2.40723461D+00, 2.75539777D+00, 2.91536760D+00, 3.11525601D+00, CrH @@ -1952,8 +1960,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.03937278D+00, 4.21929709D+00, 4.39594822D+00, 4.92788635D+00, CrH 6 5.18161479D+00, 5.43521982D+00, 5.71785997D+00, 5.97897398D+00, CrH 7 6.46652920D+00, 7.03303336D+00, 7.52374307D+00, 7.84654758D+00, CrH - 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00/ CrH - DATA TQ_MnH/ 40422 + 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00, CrH + 9 6.490 / CrH + DATA TQ_MnH/ 61023 1 1.000000000000, 1.024475086077, 1.062625011553, 1.160749862069, MnH 2 1.419675070548, 1.748674967951, 2.188774780509, 2.377149640534, MnH 3 2.555325244928, 2.817325088285, 2.929300148217, 3.045525000236, MnH @@ -1962,7 +1971,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.339049940725, 4.533900032069, 4.678149909456, 4.843049851992, MnH 7 5.016974999157, 5.194374805594, 5.527475159697, 5.811525166774, MnH 8 5.926599920822, 6.000000000000, 17*0.0D+00/ MnH - DATA Q_MnH/ 40422 + DATA Q_MnH/ 61023 1 1.05941964D+00, 1.07698083D+00, 1.10518568D+00, 1.18171165D+00, MnH 2 1.40321603D+00, 1.70840262D+00, 2.13572464D+00, 2.32198235D+00, MnH 3 2.50031490D+00, 2.77900358D+00, 2.91204687D+00, 3.06313324D+00, MnH @@ -1970,8 +1979,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.48092462D+00, 4.87108796D+00, 5.27274218D+00, 5.51349055D+00, MnH 6 5.72933706D+00, 6.08529380D+00, 6.31403753D+00, 6.54949322D+00, MnH 7 6.77664222D+00, 6.99259649D+00, 7.36983171D+00, 7.67357427D+00, MnH - 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00/ MnH - DATA TQ_FeH/ 40422 + 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00, 12.209 / MnH + DATA TQ_FeH/ 61023 1 1.000000000000, 1.035999852615, 1.093150108697, 1.247974948210, FeH 2 1.408574809859, 1.572750170524, 1.705049928246, 1.884050220092, FeH 3 2.032025164706, 2.282450258494, 2.493150197888, 2.716474916746, FeH @@ -1980,7 +1989,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.257149766821, 4.416999638370, 4.610324732965, 4.795100069994, FeH 7 5.043399742631, 5.277500161473, 5.459600118209, 5.627549579284, FeH 8 6.000000000000, 18*0.0D+00/ FeH - DATA Q_FeH/ 40422 + DATA Q_FeH/ 61023 1 1.00225149D+00, 1.00351122D+00, 1.00661513D+00, 1.02547414D+00, FeH 2 1.06779042D+00, 1.13826668D+00, 1.21456836D+00, 1.34641029D+00, FeH 3 1.48293141D+00, 1.77176446D+00, 2.06441300D+00, 2.42144255D+00, FeH @@ -1988,8 +1997,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.73981906D+00, 5.18636520D+00, 5.50399872D+00, 5.82256776D+00, FeH 6 6.20093069D+00, 6.54052684D+00, 6.88686714D+00, 7.15993211D+00, FeH 7 7.46145049D+00, 7.70941033D+00, 7.89473373D+00, 8.06491817D+00, FeH - 8 8.44288964D+00, 18*0.0D+00/ FeH - DATA TQ_CoH/ 40422 + 8 8.44288964D+00, 18*0.0D+00, 6.907 / FeH + DATA TQ_CoH/ 61023 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165749983649, CoH 2 1.295375100533, 1.441125075404, 1.796475107487, 2.235099695847, CoH 3 2.400724762438, 2.561300201756, 2.838399818533, 2.951075043184, CoH @@ -1998,7 +2007,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.268550153085, 4.413475220340, 4.570499792728, 4.768725178565, CoH 7 4.917899642202, 5.075549929143, 5.255425048516, 5.426050008343, CoH 8 5.798549876927, 5.920150061166, 6.000000000000, 16*0.0D+00/ CoH - DATA Q_CoH/ 40422 + DATA Q_CoH/ 61023 1 1.44199915D-01, 1.60027051D-01, 1.85934026D-01, 2.58122763D-01, CoH 2 3.60074864D-01, 4.83566637D-01, 8.08336210D-01, 1.23223860D+00, CoH 3 1.39556032D+00, 1.55581909D+00, 1.84982627D+00, 1.98352606D+00, CoH @@ -2006,8 +2015,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.28168158D+00, 3.48480859D+00, 3.69218005D+00, 4.00507039D+00, CoH 6 4.31896167D+00, 4.60269625D+00, 4.89467744D+00, 5.24670719D+00, CoH 7 5.50002795D+00, 5.75379555D+00, 6.02295029D+00, 6.25833815D+00, CoH - 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00/ CoH - DATA TQ_NiH/ 40422 + 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00, CoH + 9 15.636 / CoH + DATA TQ_NiH/ 61023 1 1.000000000000, 1.088075109101, 1.255675130998, 1.400525104976, NiH 2 1.535674867259, 1.859650126774, 2.007724750495, 2.169649986708, NiH 3 2.296274868995, 2.416024776334, 2.616225022516, 2.818449964134, NiH @@ -2016,7 +2026,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.305600202241, 4.478149859577, 4.595900107861, 4.726225177428, NiH 7 4.855599672676, 4.978449805628, 5.254500008455, 5.528574973560, NiH 8 5.834700076507, 5.934875382924, 6.000000000000, 16*0.0D+00/ NiH - DATA Q_NiH/ 40422 + DATA Q_NiH/ 61023 1 1.30190763D+00, 1.30394080D+00, 1.31702051D+00, 1.34564328D+00, NiH 2 1.39116143D+00, 1.57032321D+00, 1.67779449D+00, 1.80800800D+00, NiH 3 1.91721615D+00, 2.02652719D+00, 2.22795249D+00, 2.46649735D+00, NiH @@ -2024,8 +2034,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.05820090D+00, 4.29264132D+00, 4.62569854D+00, 4.98224199D+00, NiH 6 5.33138741D+00, 5.65084035D+00, 5.85071737D+00, 6.06036033D+00, NiH 7 6.25990663D+00, 6.44276685D+00, 6.82929876D+00, 7.17846444D+00, NiH - 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00/ NiH - DATA TQ_CuH/ 40422 + 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00, NiH + 9 3.386 / NiH + DATA TQ_CuH/ 61023 1 1.000000000000, 1.024300080117, 1.062100000111, 1.158974822099, CuH 2 1.281849917784, 1.416374980287, 1.635350183541, 1.835650064561, CuH 3 2.072225159993, 2.324374925179, 2.474725310965, 2.624600065819, CuH @@ -2036,7 +2047,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.472324878075, 4.600250357614, 4.739249899619, 4.931550051357, CuH 9 5.193699915995, 5.467699789820, 5.821424995221, 5.929000088544, CuH A 6.000000000000, 10*0.0D+00/ CuH - DATA Q_CuH/ 40422 + DATA Q_CuH/ 61023 1 1.21379011D-01, 1.35539068D-01, 1.58863403D-01, 2.24751546D-01, CuH 2 3.18008111D-01, 4.28928011D-01, 6.22610477D-01, 8.08897907D-01, CuH 3 1.03565691D+00, 1.28219091D+00, 1.43078969D+00, 1.58042998D+00, CuH @@ -2046,8 +2057,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.46879954D+00, 4.67894972D+00, 4.87977803D+00, 5.14574237D+00, CuH 8 5.36113776D+00, 5.67518238D+00, 5.98666443D+00, 6.37858736D+00, CuH 9 6.84888201D+00, 7.26768429D+00, 7.72596538D+00, 7.85289065D+00, CuH - A 7.93441472D+00, 10*0.0D+00/ CuH - DATA TQ_ZnH/ 40422 + A 7.93441472D+00, 10*0.0D+00, 4.167 / CuH + DATA TQ_ZnH/ 61023 1 1.000000000000, 1.025125106114, 1.064250042270, 1.164449959677, ZnH 2 1.442800123233, 1.771275010587, 2.206525250338, 2.390650234184, ZnH 3 2.566574918681, 2.836199830174, 2.946600038056, 3.067775073230, ZnH @@ -2057,7 +2068,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.542049607651, 4.668124676063, 4.981124784129, 5.293774814384, ZnH 8 5.574624881077, 5.818125023575, 5.929550204523, 6.000000000000, ZnH 9 15*0.0D+00/ ZnH - DATA Q_ZnH/ 40422 + DATA Q_ZnH/ 61023 1 4.69145532D-01, 4.85783850D-01, 5.12777194D-01, 5.86981311D-01, ZnH 2 8.19330727D-01, 1.12139348D+00, 1.54257424D+00, 1.72439182D+00, ZnH 3 1.90052139D+00, 2.18947231D+00, 2.32289194D+00, 2.48424695D+00, ZnH @@ -2066,8 +2077,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.60634953D+00, 4.81426871D+00, 5.06634081D+00, 5.27468187D+00, ZnH 7 5.54546250D+00, 5.78277143D+00, 6.28068394D+00, 6.69270102D+00, ZnH 8 7.02181052D+00, 7.28906965D+00, 7.40778618D+00, 7.48199553D+00, ZnH - 9 15*0.0D+00/ ZnH - DATA TQ_GaH/ 40422 + 9 15*0.0D+00, 4.726 / ZnH + DATA TQ_GaH/ 61023 1 1.000000000000, 1.023450051169, 1.059949951343, 1.153875180903, GaH 2 1.404550186948, 1.773600069005, 2.231674914609, 2.399924619182, GaH 3 2.564049747171, 2.879124919328, 3.009025015252, 3.151825012582, GaH @@ -2076,7 +2087,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.172949751996, 4.272025126978, 4.368450146570, 4.581325205218, GaH 7 4.754224955416, 4.929050110870, 5.218875034157, 5.576450125161, GaH 8 5.844850240510, 5.938924758923, 6.000000000000, 16*0.0D+00/ GaH - DATA Q_GaH/ 40422 + DATA Q_GaH/ 61023 1 1.91461779D-01, 2.07682221D-01, 2.33777213D-01, 3.04989092D-01, GaH 2 5.15429653D-01, 8.55752641D-01, 1.30054217D+00, 1.46693625D+00, GaH 3 1.63111057D+00, 1.97013316D+00, 2.13112958D+00, 2.32857668D+00, GaH @@ -2084,8 +2095,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.49185536D+00, 3.66349526D+00, 4.17761580D+00, 4.39843682D+00, GaH 6 4.63256158D+00, 4.88312572D+00, 5.10632965D+00, 5.53887245D+00, GaH 7 5.84723095D+00, 6.13247355D+00, 6.55858192D+00, 7.01901892D+00, GaH - 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00/ GaH - DATA TQ_GeH/ 40422 + 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00, GaH + 9 17.217 / GaH + DATA TQ_GeH/ 61023 1 1.000000000000, 1.032924790976, 1.084175029979, 1.212750113110, GeH 2 1.508950200226, 1.717075197721, 1.954574906748, 2.177274811879, GeH 3 2.403874911143, 2.539550035587, 2.670100064677, 2.895925298728, GeH @@ -2095,7 +2107,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.710324996325, 4.858774867077, 5.139525228057, 5.290024945760, GeH 8 5.434650362034, 5.823600036064, 5.929700236153, 6.000000000000, GeH 9 15*0.0D+00/ GeH - DATA Q_GeH/ 40422 + DATA Q_GeH/ 61023 1 1.09493042D+00, 1.09991684D+00, 1.10973775D+00, 1.14658749D+00, GeH 2 1.29636557D+00, 1.44346048D+00, 1.63809815D+00, 1.83697301D+00, GeH 3 2.04931169D+00, 2.17988648D+00, 2.30858059D+00, 2.54753717D+00, GeH @@ -2104,8 +2116,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.91719503D+00, 5.15454034D+00, 5.34239745D+00, 5.73166315D+00, GeH 7 5.99714360D+00, 6.24673915D+00, 6.69175382D+00, 6.91137253D+00, GeH 8 7.10915544D+00, 7.58782671D+00, 7.70847611D+00, 7.78676059D+00, GeH - 9 15*0.0D+00/ GeH - DATA TQ_AsH/ 40422 + 9 15*0.0D+00, 4.786 / GeH + DATA TQ_AsH/ 61023 1 1.000000000000, 1.027075139776, 1.069225163604, 1.177224811940, AsH 2 1.318250128149, 1.476124918989, 1.862325172929, 2.321700073055, AsH 3 2.498925162597, 2.673099779045, 2.825774972423, 2.976275169911, AsH @@ -2114,7 +2126,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.421499816555, 4.672299695499, 4.844750211422, 5.151599943451, AsH 7 5.321324983554, 5.498550245505, 5.818399976925, 5.928249930392, AsH 8 6.000000000000, 18*0.0D+00/ AsH - DATA Q_AsH/ 40422 + DATA Q_AsH/ 61023 1 6.19510482D-01, 6.36389322D-01, 6.64092095D-01, 7.41647770D-01, AsH 2 8.53577437D-01, 9.88775538D-01, 1.34509320D+00, 1.79146642D+00, AsH 3 1.96672499D+00, 2.14055673D+00, 2.29690697D+00, 2.46077384D+00, AsH @@ -2122,8 +2134,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.57275821D+00, 3.85753440D+00, 4.17168331D+00, 4.61984869D+00, AsH 6 4.95771140D+00, 5.43035389D+00, 5.73898589D+00, 6.25991458D+00, AsH 7 6.52410833D+00, 6.77850984D+00, 7.18940816D+00, 7.31951177D+00, AsH - 8 7.40220659D+00, 18*0.0D+00/ AsH - DATA TQ_SeH/ 40422 + 8 7.40220659D+00, 18*0.0D+00, 11.141 / AsH + DATA TQ_SeH/ 61023 1 1.000000000000, 1.024050071603, 1.061674990466, 1.158924821151, SeH 2 1.269724977808, 1.386949892371, 1.757175165675, 2.024249735906, SeH 3 2.296374852510, 2.481224785139, 2.647724990853, 2.863100080113, SeH @@ -2132,7 +2144,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.715175132430, 4.949474898729, 5.060625321611, 5.184925394183, SeH 7 5.340400075905, 5.484324772915, 5.815324660984, 5.927199821767, SeH 8 6.000000000000, 18*0.0D+00/ SeH - DATA Q_SeH/ 40422 + DATA Q_SeH/ 61023 1 1.08734245D+00, 1.08954990D+00, 1.09386928D+00, 1.11086381D+00, SeH 2 1.14215450D+00, 1.18975172D+00, 1.42090820D+00, 1.63785836D+00, SeH 3 1.88200431D+00, 2.05570737D+00, 2.21675815D+00, 2.44084997D+00, SeH @@ -2140,8 +2152,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.62429316D+00, 3.90222025D+00, 4.84763475D+00, 5.31421857D+00, SeH 6 5.75534128D+00, 6.21337325D+00, 6.42194789D+00, 6.64407907D+00, SeH 7 6.90230131D+00, 7.12159694D+00, 7.56590786D+00, 7.70186314D+00, SeH - 8 7.78752278D+00, 18*0.0D+00/ SeH - DATA TQ_HBr/ 40422 + 8 7.78752278D+00, 18*0.0D+00, 4.480 / SeH + DATA TQ_HBr/ 61023 1 1.000000000000, 1.027600150087, 1.070575196726, 1.180199839559, HBr 2 1.318950141934, 1.477474949136, 1.691400093156, 1.918500032989, HBr 3 2.179825269419, 2.463899916517, 2.633950017864, 2.788250262831, HBr @@ -2152,7 +2164,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.633199832988, 4.701800196869, 4.788300248965, 4.876399763911, HBr 9 5.063849769633, 5.247225355842, 5.447050139902, 5.725300352799, HBr A 5.896350230428, 5.959425143160, 6.000000000000, 8*0.0D+00/ HBr - DATA Q_HBr/ 40422 + DATA Q_HBr/ 61023 1 1.05618807D-01, 1.20801580D-01, 1.46245969D-01, 2.19450161D-01, HBr 2 3.24750571D-01, 4.56746084D-01, 6.47645826D-01, 8.60233965D-01, HBr 3 1.11220605D+00, 1.39116338D+00, 1.55978095D+00, 1.71446127D+00, HBr @@ -2162,8 +2174,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.56092029D+00, 4.75270546D+00, 5.06901154D+00, 5.33376450D+00, HBr 8 5.60774018D+00, 5.86907462D+00, 6.17976874D+00, 6.47278817D+00, HBr 9 7.01950310D+00, 7.46364559D+00, 7.86422822D+00, 8.31692758D+00, HBr - A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00/ HBr - DATA TQ_RbH/ 40422 + A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00, HBr + B 6.228 / HBr + DATA TQ_RbH/ 61023 1 1.000000000000, 1.058599921436, 1.149750091641, 1.392024914824, RbH 2 1.682724889593, 2.010000229624, 2.173149787979, 2.328825118962, RbH 3 2.580124951315, 2.783300133053, 2.952250297475, 3.140000349659, RbH @@ -2172,7 +2185,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.104074702588, 4.279324852649, 4.462124690917, 4.641625064006, RbH 7 4.847249873825, 5.061900094843, 5.484874684202, 5.844325123377, RbH 8 6.000000000000, 18*0.0D+00/ RbH - DATA Q_RbH/ 40422 + DATA Q_RbH/ 61023 1 4.30431864D-01, 4.80947303D-01, 5.61568729D-01, 7.84775509D-01, RbH 2 1.06326135D+00, 1.38413401D+00, 1.54584025D+00, 1.70170396D+00, RbH 3 1.96679196D+00, 2.21234241D+00, 2.44828319D+00, 2.74677149D+00, RbH @@ -2180,8 +2193,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.00174047D+00, 4.16541177D+00, 4.33046367D+00, 4.54154531D+00, RbH 6 4.72126978D+00, 5.00416205D+00, 5.26146562D+00, 5.49071687D+00, RbH 7 5.73584769D+00, 5.97853399D+00, 6.43195710D+00, 6.80275300D+00, RbH - 8 6.96116308D+00, 18*0.0D+00/ RbH - DATA TQ_SrH/ 40422 + 8 6.96116308D+00, 18*0.0D+00, 7.885 / RbH + DATA TQ_SrH/ 61023 1 1.000000000000, 1.059399939159, 1.152200150770, 1.394724965585, SrH 2 1.708850013784, 2.131399868400, 2.286250116037, 2.437075050749, SrH 3 2.757999792232, 2.896100269904, 3.028150054141, 3.215675032323, SrH @@ -2190,7 +2203,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.285099864676, 4.380999954506, 4.577525322988, 4.713199775250, SrH 7 4.873625243681, 5.045774943018, 5.221674983621, 5.542474549050, SrH 8 5.827400304614, 5.932299925136, 6.000000000000, 16*0.0D+00/ SrH - DATA Q_SrH/ 40422 + DATA Q_SrH/ 61023 1 6.59898200D-01, 7.09234687D-01, 7.88930123D-01, 1.00820577D+00, SrH 2 1.30661347D+00, 1.72043770D+00, 1.87403907D+00, 2.02508004D+00, SrH 3 2.36969944D+00, 2.54078002D+00, 2.72261765D+00, 3.01304534D+00, SrH @@ -2198,8 +2211,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.19214857D+00, 4.47974320D+00, 4.89363968D+00, 5.25927653D+00, SrH 6 5.49161302D+00, 5.71015341D+00, 6.10059539D+00, 6.33233226D+00, SrH 7 6.57710579D+00, 6.81417292D+00, 7.03685915D+00, 7.40948841D+00, SrH - 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00/ SrH - DATA TQ_AgH/ 40422 + 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00, SrH + 9 10.835 / SrH + DATA TQ_AgH/ 61023 1 1.000000000000, 1.025625114745, 1.065575070747, 1.168025019715, AgH 2 1.450974828235, 1.797200127306, 2.248500246303, 2.434100216635, AgH 3 2.609099802089, 2.913575191537, 3.034000013193, 3.159849857071, AgH @@ -2208,7 +2222,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.301200004254, 4.420724942684, 4.580650065534, 4.752149649977, AgH 7 5.026099854138, 5.335225008168, 5.601950060483, 5.825699954182, AgH 8 5.932699933881, 6.000000000000, 17*0.0D+00/ AgH - DATA Q_AgH/ 40422 + DATA Q_AgH/ 61023 1 1.77211980D-01, 1.94502647D-01, 2.22536924D-01, 2.99480346D-01, AgH 2 5.37807186D-01, 8.58045715D-01, 1.29621613D+00, 1.47976437D+00, AgH 3 1.65492650D+00, 1.98267608D+00, 2.13100819D+00, 2.30224906D+00, AgH @@ -2216,8 +2230,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.37472271D+00, 3.77580728D+00, 4.00314380D+00, 4.42789170D+00, AgH 6 4.69711453D+00, 4.98534133D+00, 5.34565803D+00, 5.68852916D+00, AgH 7 6.14821592D+00, 6.57427090D+00, 6.89500387D+00, 7.14490613D+00, AgH - 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00/ AgH - DATA TQ_CdH/ 40422 + 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00, 14.465 / AgH + DATA TQ_CdH/ 61023 1 1.000000000000, 1.022750027330, 1.058149911467, 1.149425084373, CdH 2 1.388349818744, 1.763749844954, 2.193724922646, 2.461299818901, CdH 3 2.825049822154, 2.964850132547, 3.117575277562, 3.310750294015, CdH @@ -2226,7 +2240,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.459350158890, 4.552799836680, 4.753824871291, 4.980074551180, CdH 7 5.266400109605, 5.502099651983, 5.729424655368, 5.893700176228, CdH 8 5.958600281508, 6.000000000000, 17*0.0D+00/ CdH - DATA Q_CdH/ 40422 + DATA Q_CdH/ 61023 1 5.31458835D-01, 5.48131166D-01, 5.74747295D-01, 6.46653532D-01, CdH 2 8.51234331D-01, 1.20019362D+00, 1.61875345D+00, 1.88452131D+00, CdH 3 2.27330544D+00, 2.44691043D+00, 2.65833764D+00, 2.95808564D+00, CdH @@ -2234,8 +2248,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.46521438D+00, 4.87074788D+00, 5.05915312D+00, 5.26310309D+00, CdH 6 5.48643681D+00, 5.69561678D+00, 6.10310099D+00, 6.50292936D+00, CdH 7 6.93858510D+00, 7.25229436D+00, 7.52771511D+00, 7.71512073D+00, CdH - 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00/ CdH - DATA TQ_InH/ 40422 + 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00, 8.333 / CdH + DATA TQ_InH/ 61023 1 1.000000000000, 1.025175106977, 1.064425045579, 1.165124975350, InH 2 1.436724988696, 1.801624915704, 2.228349808148, 2.498225280396, InH 3 2.874100153860, 3.041524727349, 3.192025004755, 3.321425001782, InH @@ -2245,7 +2259,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.573700014507, 4.712699667372, 4.854274663759, 5.199824839975, InH 8 5.670524984222, 5.872525398041, 5.950224863478, 6.000000000000, InH 9 15*0.0D+00/ InH - DATA Q_InH/ 40422 + DATA Q_InH/ 61023 1 2.55399054D-01, 2.74422606D-01, 3.04823844D-01, 3.86377123D-01, InH 2 6.24494749D-01, 9.67988436D-01, 1.38512459D+00, 1.65367591D+00, InH 3 2.05964764D+00, 2.27542966D+00, 2.49535608D+00, 2.70490928D+00, InH @@ -2254,8 +2268,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.69103582D+00, 4.94118521D+00, 5.22584198D+00, 5.48162192D+00, InH 7 6.00470440D+00, 6.26990126D+00, 6.51451792D+00, 7.03297247D+00, InH 8 7.61968023D+00, 7.84629160D+00, 7.93096751D+00, 7.98463121D+00, InH - 9 15*0.0D+00/ InH - DATA TQ_SnH/ 40422 + 9 15*0.0D+00, 13.035 / InH + DATA TQ_SnH/ 61023 1 1.000000000000, 1.029500206605, 1.075324826670, 1.192075098172, SnH 2 1.470324788885, 1.658024787178, 1.870424891873, 2.106424834317, SnH 3 2.367350262587, 2.589950148723, 2.817000019356, 3.024274749759, SnH @@ -2264,7 +2278,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.418274712325, 4.590875004361, 4.734249775883, 5.064974587553, SnH 7 5.247075323709, 5.429425161357, 5.799525089516, 5.920549992588, SnH 8 6.000000000000, 18*0.0D+00/ SnH - DATA Q_SnH/ 40422 + DATA Q_SnH/ 61023 1 1.11238013D+00, 1.11962233D+00, 1.13274102D+00, 1.17652504D+00, SnH 2 1.33410540D+00, 1.47213464D+00, 1.64828369D+00, 1.85999933D+00, SnH 3 2.10596579D+00, 2.32350017D+00, 2.56271063D+00, 2.81447999D+00, SnH @@ -2272,8 +2286,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.30790664D+00, 4.50722905D+00, 4.81605553D+00, 5.11286713D+00, SnH 6 5.35798030D+00, 5.68076730D+00, 5.93591513D+00, 6.48090865D+00, SnH 7 6.75088920D+00, 6.99984538D+00, 7.45293339D+00, 7.59020520D+00, SnH - 8 7.67826868D+00, 18*0.0D+00/ SnH - DATA TQ_SbH/ 40422 + 8 7.67826868D+00, 18*0.0D+00, 12.743 / SnH + DATA TQ_SbH/ 61023 1 1.000000000000, 1.048025132134, 1.123424976203, 1.316825101053, SbH 2 1.630600125580, 1.997349942305, 2.123075317114, 2.237025082977, SbH 3 2.528250010586, 2.758449891493, 2.980624674334, 3.271200261443, SbH @@ -2282,7 +2296,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.595600159102, 4.778374998844, 4.915824829585, 5.055075302352, SbH 7 5.191124824943, 5.521200248694, 5.846200074962, 5.938524825065, SbH 8 6.000000000000, 18*0.0D+00/ SbH - DATA Q_SbH/ 40422 + DATA Q_SbH/ 61023 1 6.87173819D-01, 7.21823774D-01, 7.79262211D-01, 9.39302279D-01, SbH 2 1.22315754D+00, 1.57423936D+00, 1.69743233D+00, 1.81098308D+00, SbH 3 2.12438666D+00, 2.41517582D+00, 2.73840186D+00, 3.21817191D+00, SbH @@ -2290,8 +2304,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.60284939D+00, 4.90608637D+00, 5.27039186D+00, 5.63031075D+00, SbH 6 6.10402704D+00, 6.52181737D+00, 6.81316402D+00, 7.08441099D+00, SbH 7 7.32558696D+00, 7.82626175D+00, 8.23816013D+00, 8.34595739D+00, SbH - 8 8.41612205D+00, 18*0.0D+00/ SbH - DATA TQ_TeH/ 40422 + 8 8.41612205D+00, 18*0.0D+00, 4.277 / SbH + DATA TQ_TeH/ 61023 1 1.000000000000, 1.029725213298, 1.075849834695, 1.193225125852, TeH 2 1.476899936296, 1.667450013878, 1.885325179583, 2.121975301096, TeH 3 2.358774858212, 2.523049940950, 2.681924983000, 3.056025126974, TeH @@ -2300,7 +2314,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.635850083047, 4.835200010668, 4.961149855547, 5.094200095046, TeH 7 5.254449997444, 5.404099878374, 5.802399785346, 5.920949924011, TeH 8 6.000000000000, 18*0.0D+00/ TeH - DATA Q_TeH/ 40422 + DATA Q_TeH/ 61023 1 1.10805098D+00, 1.11473217D+00, 1.12696540D+00, 1.16857681D+00, TeH 2 1.32520544D+00, 1.46396754D+00, 1.64388627D+00, 1.85569913D+00, TeH 3 2.07800345D+00, 2.23664235D+00, 2.39581362D+00, 2.83545930D+00, TeH @@ -2308,8 +2322,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.37757481D+00, 4.68546557D+00, 4.97502724D+00, 5.55532172D+00, TeH 6 5.92552916D+00, 6.31368143D+00, 6.54371130D+00, 6.77050006D+00, TeH 7 7.02102833D+00, 7.23478310D+00, 7.73425465D+00, 7.86974607D+00, TeH - 8 7.95787424D+00, 18*0.0D+00/ TeH - DATA TQ_HI/ 40422 + 8 7.95787424D+00, 18*0.0D+00, 15.200 / TeH + DATA TQ_HI/ 61023 1 1.000000000000, 1.027475146680, 1.070250189429, 1.180549845941, HI 2 1.476824934621, 1.882600194426, 2.408475103588, 2.577250301640, HI 3 2.729924570071, 2.974900360870, 3.138525025021, 3.302649802734, HI @@ -2319,7 +2333,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.597124898624, 4.663300239803, 4.748975171696, 4.835799906519, HI 8 5.029424835628, 5.239199891989, 5.509225051161, 5.693849886579, HI 9 5.878199734376, 5.952475328669, 6.000000000000, 12*0.0D+00/ HI - DATA Q_HI/ 40422 + DATA Q_HI/ 61023 1 1.77505601D-01, 1.96076209D-01, 2.26213967D-01, 3.09655232D-01, HI 2 5.61258261D-01, 9.40012063D-01, 1.45423369D+00, 1.62181713D+00, HI 3 1.77500169D+00, 2.03432918D+00, 2.22983632D+00, 2.45280622D+00, HI @@ -2328,8 +2342,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.64985012D+00, 4.84391023D+00, 5.16119039D+00, 5.43938225D+00, HI 7 5.67417982D+00, 5.91328486D+00, 6.20647720D+00, 6.48323736D+00, HI 8 7.02842444D+00, 7.51810465D+00, 8.02432952D+00, 8.31147182D+00, HI - 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00/ HI - DATA TQ_CsH/ 40422 + 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00, HI + A 4.279 / HI + DATA TQ_CsH/ 61023 1 1.000000000000, 1.057899905929, 1.147800048030, 1.388274817070, CsH 2 1.654850198872, 1.953999890711, 2.130824959830, 2.296024910206, CsH 3 2.605849728947, 2.738125080651, 2.875724883381, 3.199224933578, CsH @@ -2339,7 +2354,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.286850234656, 4.419374934462, 4.564649648979, 4.725550294967, CsH 8 4.880375067487, 5.041349747911, 5.206100157471, 5.517324967674, CsH 9 5.838649858042, 5.935600309329, 6.000000000000, 12*0.0D+00/ CsH - DATA Q_CsH/ 40422 + DATA Q_CsH/ 61023 1 4.70361271D-01, 5.21095007D-01, 6.01644989D-01, 8.24959513D-01, CsH 2 1.08096926D+00, 1.37393815D+00, 1.54872575D+00, 1.71338955D+00, CsH 3 2.04181896D+00, 2.20145311D+00, 2.38557036D+00, 2.89356436D+00, CsH @@ -2348,8 +2363,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.12016719D+00, 5.46693961D+00, 5.78829951D+00, 6.08024874D+00, CsH 7 6.34350239D+00, 6.74516134D+00, 7.10918034D+00, 7.44307802D+00, CsH 8 7.71482672D+00, 7.96098637D+00, 8.18600208D+00, 8.56438535D+00, CsH - 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00/ CsH - DATA TQ_BaH/ 40422 + 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00, CsH + A 19.099 / CsH + DATA TQ_BaH/ 61023 1 1.000000000000, 1.066925104320, 1.171125095906, 1.448600051489, BaH 2 1.797450134141, 2.186200197371, 2.335649923721, 2.472074934250, BaH 3 2.668174694936, 2.811175226698, 2.962724674937, 3.159349943261, BaH @@ -2359,7 +2375,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.508574930978, 4.657300213605, 4.814674635884, 4.983449918480, BaH 8 5.161925246945, 5.505450038212, 5.808300065891, 5.924775137566, BaH 9 6.000000000000, 14*0.0D+00/ BaH - DATA Q_BaH/ 40422 + DATA Q_BaH/ 61023 1 3.88097568D-01, 4.44704382D-01, 5.35796660D-01, 7.90729201D-01, BaH 2 1.12595748D+00, 1.50866928D+00, 1.65739951D+00, 1.79498502D+00, BaH 3 2.00288519D+00, 2.17022053D+00, 2.36859552D+00, 2.66210022D+00, BaH @@ -2368,8 +2384,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.87683246D+00, 5.14014994D+00, 5.49656158D+00, 5.77487509D+00, BaH 7 6.34756128D+00, 6.63470016D+00, 6.90380442D+00, 7.16257178D+00, BaH 8 7.41065785D+00, 7.83651565D+00, 8.17659532D+00, 8.30204895D+00, BaH - 9 8.38196247D+00, 14*0.0D+00/ BaH - DATA TQ_YbH/ 40422 + 9 8.38196247D+00, 14*0.0D+00, 16.970 / BaH + DATA TQ_YbH/ 61023 1 1.000000000000, 1.060724968905, 1.155550110386, 1.404775191624, YbH 2 1.708625006777, 2.135600134779, 2.298224820366, 2.458800238503, YbH 3 2.761175028615, 2.892499940135, 3.024374732385, 3.189799598462, YbH @@ -2378,7 +2394,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.324499885351, 4.539125123759, 4.664500040803, 4.810850274957, YbH 7 4.980349612191, 5.149449700425, 5.610674808548, 5.854949532733, YbH 8 5.942950034106, 6.000000000000, 17*0.0D+00/ YbH - DATA Q_YbH/ 40422 + DATA Q_YbH/ 61023 1 6.31061623D-01, 6.80586886D-01, 7.60906809D-01, 9.84529444D-01, YbH 2 1.27206394D+00, 1.68946593D+00, 1.85066994D+00, 2.01152122D+00, YbH 3 2.33591962D+00, 2.49715596D+00, 2.67684865D+00, 2.92925450D+00, YbH @@ -2386,8 +2402,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.51241148D+00, 4.75389543D+00, 4.98546409D+00, 5.24678167D+00, YbH 6 5.48198391D+00, 5.89815147D+00, 6.11210015D+00, 6.34218699D+00, YbH 7 6.58876094D+00, 6.81780637D+00, 7.37750075D+00, 7.64760253D+00, YbH - 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00/ YbH - DATA TQ_PtH/ 40422 + 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00, 14.376 / YbH + DATA TQ_PtH/ 61023 1 1.000000000000, 1.094999782497, 1.270349990088, 1.425025176353, PtH 2 1.581949955352, 1.955974937194, 2.153325026458, 2.359224780134, PtH 3 2.552099848097, 2.720150256088, 2.975375319579, 3.116075003038, PtH @@ -2397,7 +2413,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.734699695138, 4.894050257804, 5.055000315655, 5.217349760832, PtH 8 5.534299954800, 5.808075017105, 5.925650077659, 6.000000000000, PtH 9 15*0.0D+00/ PtH - DATA Q_PtH/ 40422 + DATA Q_PtH/ 61023 1 1.30236237D+00, 1.30545682D+00, 1.32356645D+00, 1.36130621D+00, PtH 2 1.42435384D+00, 1.66012656D+00, 1.81808819D+00, 1.99774356D+00, PtH 3 2.17520417D+00, 2.33561998D+00, 2.59846588D+00, 2.76327883D+00, PtH @@ -2406,8 +2422,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.04224678D+00, 5.24941185D+00, 5.43849725D+00, 5.77354481D+00, PtH 7 6.01944923D+00, 6.24478184D+00, 6.45265925D+00, 6.64899801D+00, PtH 8 7.00757126D+00, 7.30090000D+00, 7.42395120D+00, 7.50110764D+00, PtH - 9 15*0.0D+00/ PtH - DATA TQ_AuH/ 40422 + 9 15*0.0D+00, 0.000 / PtH + DATA TQ_AuH/ 61023 1 1.000000000000, 1.025650115177, 1.065575070747, 1.168075020937, AuH 2 1.298275140142, 1.448000155464, 1.640749883156, 1.846699838800, AuH 3 2.330099948884, 2.523174920614, 2.706650271941, 3.022175109387, AuH @@ -2417,7 +2433,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.525599758418, 4.717549728989, 4.889200173128, 5.061175223790, AuH 8 5.315949774425, 5.629474994797, 5.866099997333, 5.947225168541, AuH 9 6.000000000000, 14*0.0D+00/ AuH - DATA Q_AuH/ 40422 + DATA Q_AuH/ 61023 1 1.44848873D-01, 1.60927068D-01, 1.87222963D-01, 2.60660524D-01, AuH 2 3.63309374D-01, 4.90476881D-01, 6.63864133D-01, 8.56894941D-01, AuH 3 1.32647885D+00, 1.51748594D+00, 1.70083300D+00, 2.03818463D+00, AuH @@ -2426,8 +2442,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.23630142D+00, 4.43351955D+00, 4.63191293D+00, 4.89246093D+00, AuH 7 5.11619883D+00, 5.50396279D+00, 5.81316094D+00, 6.09635621D+00, AuH 8 6.47409772D+00, 6.88204579D+00, 7.16018891D+00, 7.25144501D+00, AuH - 9 7.30992613D+00, 14*0.0D+00/ AuH - DATA TQ_HgH/ 40422 + 9 7.30992613D+00, 14*0.0D+00, 8.015 / AuH + DATA TQ_HgH/ 61023 1 1.000000000000, 1.024025070751, 1.061424984792, 1.157449802247, HgH 2 1.416049973121, 1.751100022473, 2.148674838094, 2.286325131810, HgH 3 2.427699828029, 2.762499797697, 2.883824974266, 3.013625041464, HgH @@ -2436,7 +2452,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.638925112781, 4.770150419352, 4.993750083448, 5.236675011208, HgH 7 5.534099989054, 5.776574945241, 5.914974958057, 6.000000000000, HgH 8 19*0.0D+00/ HgH - DATA Q_HgH/ 40422 + DATA Q_HgH/ 61023 1 5.27613419D-01, 5.45142965D-01, 5.73191662D-01, 6.48854813D-01, HgH 2 8.71317222D-01, 1.18309477D+00, 1.56935344D+00, 1.70532438D+00, HgH 3 1.84632719D+00, 2.20324073D+00, 2.35110718D+00, 2.52498223D+00, HgH @@ -2444,8 +2460,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.26538476D+00, 4.54623892D+00, 4.78479523D+00, 5.41263155D+00, HgH 6 5.67151558D+00, 5.91497349D+00, 6.28828698D+00, 6.64294437D+00, HgH 7 7.02385772D+00, 7.30555282D+00, 7.45875394D+00, 7.55088623D+00, HgH - 8 19*0.0D+00/ HgH - DATA TQ_TlH/ 40422 + 8 19*0.0D+00, 4.189 / HgH + DATA TQ_TlH/ 61023 1 1.000000000000, 1.026250125534, 1.067175110537, 1.171900115145, TlH 2 1.458274992523, 1.789824967484, 2.255200096009, 2.402475138964, TlH 3 2.539500044280, 2.749600057232, 2.900849796335, 3.071399988181, TlH @@ -2455,7 +2471,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.283825049351, 4.412600364797, 4.645150418566, 5.038900155359, TlH 8 5.191049809271, 5.360974863440, 5.607900024844, 5.799500084065, TlH 9 5.924250026960, 6.000000000000, 13*0.0D+00/ TlH - DATA Q_TlH/ 40422 + DATA Q_TlH/ 61023 1 2.68490383D-01, 2.88609268D-01, 3.20740434D-01, 4.06600151D-01, TlH 2 6.60181592D-01, 9.73417501D-01, 1.42905701D+00, 1.57546213D+00, TlH 3 1.71355777D+00, 1.93702018D+00, 2.11652557D+00, 2.34634082D+00, TlH @@ -2464,8 +2480,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.25893624D+00, 4.58305672D+00, 4.95388372D+00, 5.27699615D+00, TlH 7 5.67054124D+00, 6.05349935D+00, 6.63918582D+00, 7.39315473D+00, TlH 8 7.62670585D+00, 7.86186722D+00, 8.16975307D+00, 8.39037636D+00, TlH - 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00/ TlH - DATA TQ_PbH/ 40422 + 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00, 12.900 / TlH + DATA TQ_PbH/ 61023 1 1.000000000000, 1.027625150830, 1.070500195042, 1.180199839559, PbH 2 1.444450165656, 1.632475170630, 1.840975167647, 2.069799718634, PbH 3 2.306725017681, 2.452950253491, 2.595975109236, 2.812000094398, PbH @@ -2474,7 +2490,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.114674833599, 4.211299822853, 4.304775256330, 4.543724806048, PbH 7 4.876174802730, 5.274574699946, 5.562774950398, 5.814599655704, PbH 8 5.928174914577, 6.000000000000, 17*0.0D+00/ PbH - DATA Q_PbH/ 40422 + DATA Q_PbH/ 61023 1 1.12118105D+00, 1.12899217D+00, 1.14277357D+00, 1.18709803D+00, PbH 2 1.34059523D+00, 1.47989824D+00, 1.65345258D+00, 1.85888613D+00, PbH 3 2.08180926D+00, 2.22294126D+00, 2.36416134D+00, 2.59191191D+00, PbH @@ -2482,8 +2498,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.02241249D+00, 4.20937115D+00, 4.64831695D+00, 4.83910750D+00, PbH 6 5.03760092D+00, 5.25244749D+00, 5.44614519D+00, 5.88622205D+00, PbH 7 6.40028436D+00, 6.91546309D+00, 7.24604949D+00, 7.51860326D+00, PbH - 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00/ PbH - DATA TQ_BiH/ 40422 + 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00, 7.349 / PbH + DATA TQ_BiH/ 61023 1 1.000000000000, 1.026175124240, 1.066950104941, 1.171475104594, BiH 2 1.451699842626, 1.800650073234, 2.190399675229, 2.404524800904, BiH 3 2.582750403665, 2.858224957047, 3.053950080194, 3.299049988164, BiH @@ -2492,7 +2508,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.625374922194, 4.799024979325, 4.978299831862, 5.165849817260, BiH 7 5.482074975585, 5.738100099589, 5.901424937498, 6.000000000000, BiH 8 19*0.0D+00/ BiH - DATA Q_BiH/ 40422 + DATA Q_BiH/ 61023 1 7.23459631D-01, 7.43046403D-01, 7.74385292D-01, 8.58648570D-01, BiH 2 1.10414802D+00, 1.43238992D+00, 1.81259638D+00, 2.02455711D+00, BiH 3 2.20309767D+00, 2.49762011D+00, 2.74182199D+00, 3.11551438D+00, BiH @@ -2500,406 +2516,414 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.91037895D+00, 5.13780364D+00, 5.33934932D+00, 5.67418030D+00, BiH 6 5.93147226D+00, 6.16521215D+00, 6.38659686D+00, 6.60515480D+00, BiH 7 6.95475254D+00, 7.22635098D+00, 7.39610825D+00, 7.49761543D+00, BiH - 8 19*0.0D+00/ BiH - DATA TQ_HeHp/ 40422 - 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeHp - 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeHp - 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeHp - 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeHp - 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeHp - 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeHp - 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeHp - 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeHp - 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeHp - A 11*0.0D+00/ HeHp - DATA Q_HeHp/ 40422 - 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeHp - 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeHp - 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeHp - 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeHp - 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeHp - 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeHp - 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeHp - 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeHp - 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeHp - A 11*0.0D+00/ HeHp - DATA TQ_BeHp/ 40422 - 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeHp - 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeHp - 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeHp - 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeHp - 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeHp - 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeHp - 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeHp - 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeHp - 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeHp - DATA Q_BeHp/ 40422 - 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeHp - 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeHp - 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeHp - 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeHp - 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeHp - 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeHp - 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeHp - 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeHp - 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00/ BeHp - DATA TQ_CHp/ 40422 - 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CHp - 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CHp - 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CHp - 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CHp - 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CHp - 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CHp - 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CHp - 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CHp - 9 6.000000000000, 14*0.0D+00/ CHp - DATA Q_CHp/ 40422 - 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CHp - 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CHp - 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CHp - 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CHp - 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CHp - 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CHp - 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CHp - 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CHp - 9 7.65906967D+00, 14*0.0D+00/ CHp - DATA TQ_NHp/ 40422 - 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NHp - 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NHp - 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NHp - 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NHp - 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NHp - 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NHp - 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NHp - 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NHp - DATA Q_NHp/ 40422 - 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NHp - 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NHp - 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NHp - 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NHp - 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NHp - 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NHp - 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NHp - 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00/ NHp - DATA TQ_OHp/ 40422 - 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OHp - 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OHp - 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OHp - 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OHp - 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OHp - 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OHp - 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OHp - 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OHp - DATA Q_OHp/ 40422 - 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OHp - 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OHp - 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OHp - 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OHp - 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OHp - 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OHp - 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OHp - 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00/ OHp - DATA TQ_HFp/ 40422 - 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HFp - 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HFp - 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HFp - 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HFp - 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HFp - 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HFp - 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HFp - DATA Q_HFp/ 40422 - 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HFp - 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HFp - 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HFp - 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HFp - 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HFp - 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HFp - 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00/ HFp - DATA TQ_NeHp/ 40422 - 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeHp - 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeHp - 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeHp - 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeHp - 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeHp - 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeHp - 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeHp - 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeHp - DATA Q_NeHp/ 40422 - 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeHp - 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeHp - 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeHp - 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeHp - 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeHp - 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeHp - 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeHp - 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00/ NeHp - DATA TQ_MgHp/ 40422 - 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgHp - 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgHp - 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgHp - 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgHp - 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgHp - 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgHp - 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgHp - 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgHp - DATA Q_MgHp/ 40422 - 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgHp - 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgHp - 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgHp - 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgHp - 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgHp - 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgHp - 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgHp - 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00/ MgHp - DATA TQ_AlHp/ 40422 - 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlHp - 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlHp - 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlHp - 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlHp - 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlHp - 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlHp - 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlHp - 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlHp - DATA Q_AlHp/ 40422 - 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlHp - 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlHp - 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlHp - 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlHp - 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlHp - 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlHp - 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlHp - 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00/ AlHp - DATA TQ_SiHp/ 40422 - 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiHp - 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiHp - 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiHp - 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiHp - 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiHp - 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiHp - 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiHp - 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiHp - 9 15*0.0D+00/ SiHp - DATA Q_SiHp/ 40422 - 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiHp - 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiHp - 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiHp - 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiHp - 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiHp - 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiHp - 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiHp - 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiHp - 9 15*0.0D+00/ SiHp - DATA TQ_PHp/ 40422 - 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PHp - 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PHp - 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PHp - 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PHp - 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PHp - 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PHp - 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PHp - 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PHp - 9 6.000000000000, 14*0.0D+00/ PHp - DATA Q_PHp/ 40422 - 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PHp - 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PHp - 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PHp - 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PHp - 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PHp - 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PHp - 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PHp - 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PHp - 9 7.80409407D+00, 14*0.0D+00/ PHp - DATA TQ_SHp/ 40422 - 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SHp - 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SHp - 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SHp - 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SHp - 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SHp - 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SHp - 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SHp - 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SHp - DATA Q_SHp/ 40422 - 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SHp - 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SHp - 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SHp - 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SHp - 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SHp - 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SHp - 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SHp - 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00/ SHp - DATA TQ_HClp/ 40422 - 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HClp - 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HClp - 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HClp - 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HClp - 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HClp - 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HClp - 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HClp - 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HClp - 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HClp - DATA Q_HClp/ 40422 - 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HClp - 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HClp - 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HClp - 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HClp - 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HClp - 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HClp - 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HClp - 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HClp - 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00/ HClp - DATA TQ_ZnHp/ 40422 - 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnHp - 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnHp - 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnHp - 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnHp - 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnHp - 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnHp - 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnHp - 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnHp - DATA Q_ZnHp/ 40422 - 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnHp - 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnHp - 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnHp - 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnHp - 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnHp - 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnHp - 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnHp - 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00/ ZnHp - DATA TQ_HBrp/ 40422 - 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBrp - 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBrp - 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBrp - 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBrp - 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBrp - 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBrp - 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBrp - 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBrp - 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBrp - DATA Q_HBrp/ 40422 - 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBrp - 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBrp - 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBrp - 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBrp - 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBrp - 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBrp - 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBrp - 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBrp - 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00/ HBrp - DATA TQ_CdHp/ 40422 - 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdHp - 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdHp - 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdHp - 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdHp - 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdHp - 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdHp - 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdHp - 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdHp - 9 6.000000000000, 14*0.0D+00/ CdHp - DATA Q_CdHp/ 40422 - 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdHp - 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdHp - 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdHp - 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdHp - 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdHp - 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdHp - 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdHp - 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdHp - 9 7.16097529D+00, 14*0.0D+00/ CdHp - DATA TQ_HgHp/ 40422 - 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgHp - 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgHp - 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgHp - 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgHp - 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgHp - 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgHp - 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgHp - 8 19*0.0D+00/ HgHp - DATA Q_HgHp/ 40422 - 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgHp - 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgHp - 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgHp - 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgHp - 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgHp - 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgHp - 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgHp - 8 19*0.0D+00/ HgHp - DATA TQ_CHm/ 40422 - 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CHm - 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CHm - 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CHm - 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CHm - 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CHm - 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CHm - 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CHm - 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CHm - DATA Q_CHm/ 40422 - 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CHm - 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CHm - 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CHm - 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CHm - 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CHm - 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CHm - 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CHm - 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00/ CHm - DATA TQ_OHm/ 40422 - 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OHm - 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OHm - 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OHm - 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OHm - 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OHm - 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OHm - 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OHm - 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OHm - 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OHm - DATA Q_OHm/ 40422 - 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OHm - 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OHm - 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OHm - 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OHm - 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OHm - 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OHm - 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OHm - 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OHm - 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00/ OHm - DATA TQ_SiHm/ 40422 - 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiHm - 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiHm - 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiHm - 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiHm - 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiHm - 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiHm - 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiHm - 8 6.000000000000, 18*0.0D+00/ SiHm - DATA Q_SiHm/ 40422 - 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiHm - 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiHm - 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiHm - 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiHm - 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiHm - 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiHm - 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiHm - 8 7.51975438D+00, 18*0.0D+00/ SiHm - DATA TQ_HSm/ 40422 - 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HSm - 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HSm - 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HSm - 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HSm - 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HSm - 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HSm - 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HSm - 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HSm - 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HSm - DATA Q_HSm/ 40422 - 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HSm - 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HSm - 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HSm - 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HSm - 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HSm - 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HSm - 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HSm - 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HSm - 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00/ HSm - DATA TQ_CN/ 40422 + 8 19*0.0D+00, 4.219 / BiH + DATA TQ_HeHp/ 61023 + 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeH+ + 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeH+ + 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeH+ + 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeH+ + 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeH+ + 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeH+ + 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeH+ + 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeH+ + 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeH+ + A 11*0.0D+00/ HeH+ + DATA Q_HeHp/ 61023 + 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeH+ + 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeH+ + 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeH+ + 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeH+ + 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeH+ + 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeH+ + 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeH+ + 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeH+ + 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeH+ + A 11*0.0D+00, 14.537 / HeH+ + DATA TQ_BeHp/ 61023 + 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeH+ + 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeH+ + 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeH+ + 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeH+ + 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeH+ + 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeH+ + 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeH+ + 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeH+ + 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeH+ + DATA Q_BeHp/ 61023 + 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeH+ + 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeH+ + 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeH+ + 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeH+ + 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeH+ + 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeH+ + 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeH+ + 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeH+ + 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00, 11.444 / BeH+ + DATA TQ_CHp/ 61023 + 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CH+ + 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CH+ + 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CH+ + 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CH+ + 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CH+ + 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CH+ + 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CH+ + 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CH+ + 9 6.000000000000, 14*0.0D+00/ CH+ + DATA Q_CHp/ 61023 + 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CH+ + 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CH+ + 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CH+ + 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CH+ + 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CH+ + 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CH+ + 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CH+ + 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CH+ + 9 7.65906967D+00, 14*0.0D+00, 5.891 / CH+ + DATA TQ_NHp/ 61023 + 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NH+ + 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NH+ + 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NH+ + 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NH+ + 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NH+ + 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NH+ + 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NH+ + 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NH+ + DATA Q_NHp/ 61023 + 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NH+ + 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NH+ + 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NH+ + 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NH+ + 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NH+ + 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NH+ + 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NH+ + 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00, NH+ + 9 0.890 / NH+ + DATA TQ_OHp/ 61023 + 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OH+ + 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OH+ + 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OH+ + 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OH+ + 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OH+ + 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OH+ + 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OH+ + 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OH+ + DATA Q_OHp/ 61023 + 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OH+ + 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OH+ + 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OH+ + 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OH+ + 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OH+ + 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OH+ + 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OH+ + 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00, OH+ + 9 2.071 / OH+ + DATA TQ_HFp/ 61023 + 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HF+ + 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HF+ + 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HF+ + 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HF+ + 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HF+ + 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HF+ + 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HF+ + DATA Q_HFp/ 61023 + 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HF+ + 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HF+ + 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HF+ + 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HF+ + 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HF+ + 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HF+ + 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00, HF+ + 8 9.780 / HF+ + DATA TQ_NeHp/ 61023 + 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeH+ + 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeH+ + 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeH+ + 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeH+ + 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeH+ + 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeH+ + 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeH+ + 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeH+ + DATA Q_NeHp/ 61023 + 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeH+ + 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeH+ + 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeH+ + 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeH+ + 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeH+ + 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeH+ + 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeH+ + 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00, 2.211 / NeH+ + DATA TQ_MgHp/ 61023 + 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgH+ + 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgH+ + 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgH+ + 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgH+ + 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgH+ + 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgH+ + 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgH+ + 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgH+ + DATA Q_MgHp/ 61023 + 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgH+ + 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgH+ + 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgH+ + 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgH+ + 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgH+ + 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgH+ + 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgH+ + 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00, MgH+ + 9 0.000 / MgH+ + DATA TQ_AlHp/ 61023 + 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlH+ + 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlH+ + 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlH+ + 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlH+ + 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlH+ + 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlH+ + 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlH+ + 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlH+ + DATA Q_AlHp/ 61023 + 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlH+ + 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlH+ + 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlH+ + 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlH+ + 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlH+ + 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlH+ + 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlH+ + 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00, 21.151 / AlH+ + DATA TQ_SiHp/ 61023 + 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiH+ + 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiH+ + 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiH+ + 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiH+ + 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiH+ + 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiH+ + 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiH+ + 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiH+ + 9 15*0.0D+00/ SiH+ + DATA Q_SiHp/ 61023 + 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiH+ + 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiH+ + 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiH+ + 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiH+ + 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiH+ + 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiH+ + 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiH+ + 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiH+ + 9 15*0.0D+00, 3.163 / SiH+ + DATA TQ_PHp/ 61023 + 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PH+ + 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PH+ + 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PH+ + 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PH+ + 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PH+ + 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PH+ + 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PH+ + 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PH+ + 9 6.000000000000, 14*0.0D+00/ PH+ + DATA Q_PHp/ 61023 + 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PH+ + 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PH+ + 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PH+ + 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PH+ + 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PH+ + 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PH+ + 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PH+ + 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PH+ + 9 7.80409407D+00, 14*0.0D+00, 13.272 / PH+ + DATA TQ_SHp/ 61023 + 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SH+ + 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SH+ + 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SH+ + 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SH+ + 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SH+ + 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SH+ + 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SH+ + 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SH+ + DATA Q_SHp/ 61023 + 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SH+ + 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SH+ + 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SH+ + 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SH+ + 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SH+ + 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SH+ + 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SH+ + 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00, SH+ + 9 8.235 / SH+ + DATA TQ_HClp/ 61023 + 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HCl+ + 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HCl+ + 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HCl+ + 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HCl+ + 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HCl+ + 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HCl+ + 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HCl+ + 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HCl+ + 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HCl+ + DATA Q_HClp/ 61023 + 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HCl+ + 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HCl+ + 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HCl+ + 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HCl+ + 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HCl+ + 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HCl+ + 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HCl+ + 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HCl+ + 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00, 10.901 / HCl+ + DATA TQ_ZnHp/ 61023 + 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnH+ + 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnH+ + 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnH+ + 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnH+ + 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnH+ + 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnH+ + 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnH+ + 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnH+ + DATA Q_ZnHp/ 61023 + 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnH+ + 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnH+ + 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnH+ + 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnH+ + 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnH+ + 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnH+ + 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnH+ + 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00, ZnH+ + 9 8.216 / ZnH+ + DATA TQ_HBrp/ 61023 + 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBr+ + 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBr+ + 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBr+ + 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBr+ + 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBr+ + 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBr+ + 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBr+ + 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBr+ + 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBr+ + DATA Q_HBrp/ 61023 + 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBr+ + 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBr+ + 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBr+ + 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBr+ + 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBr+ + 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBr+ + 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBr+ + 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBr+ + 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00, 14.063 / HBr+ + DATA TQ_CdHp/ 61023 + 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdH+ + 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdH+ + 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdH+ + 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdH+ + 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdH+ + 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdH+ + 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdH+ + 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdH+ + 9 6.000000000000, 14*0.0D+00/ CdH+ + DATA Q_CdHp/ 61023 + 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdH+ + 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdH+ + 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdH+ + 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdH+ + 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdH+ + 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdH+ + 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdH+ + 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdH+ + 9 7.16097529D+00, 14*0.0D+00, 20.075 / CdH+ + DATA TQ_HgHp/ 61023 + 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgH+ + 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgH+ + 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgH+ + 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgH+ + 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgH+ + 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgH+ + 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgH+ + 8 19*0.0D+00/ HgH+ + DATA Q_HgHp/ 61023 + 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgH+ + 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgH+ + 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgH+ + 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgH+ + 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgH+ + 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgH+ + 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgH+ + 8 19*0.0D+00, 4.436 / HgH+ + DATA TQ_CHm/ 61023 + 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CH- + 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CH- + 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CH- + 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CH- + 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CH- + 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CH- + 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CH- + 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CH- + DATA Q_CHm/ 61023 + 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CH- + 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CH- + 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CH- + 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CH- + 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CH- + 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CH- + 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CH- + 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00, CH- + 9 4.264 / CH- + DATA TQ_OHm/ 61023 + 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OH- + 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OH- + 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OH- + 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OH- + 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OH- + 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OH- + 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OH- + 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OH- + 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OH- + DATA Q_OHm/ 61023 + 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OH- + 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OH- + 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OH- + 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OH- + 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OH- + 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OH- + 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OH- + 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OH- + 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00, OH- + A 5.434 / OH- + DATA TQ_SiHm/ 61023 + 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiH- + 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiH- + 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiH- + 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiH- + 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiH- + 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiH- + 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiH- + 8 6.000000000000, 18*0.0D+00/ SiH- + DATA Q_SiHm/ 61023 + 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiH- + 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiH- + 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiH- + 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiH- + 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiH- + 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiH- + 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiH- + 8 7.51975438D+00, 18*0.0D+00, 17.888 / SiH- + DATA TQ_HSm/ 61023 + 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HS- + 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HS- + 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HS- + 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HS- + 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HS- + 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HS- + 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HS- + 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HS- + 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HS- + DATA Q_HSm/ 61023 + 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HS- + 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HS- + 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HS- + 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HS- + 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HS- + 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HS- + 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HS- + 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HS- + 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00, 8.189 / HS- + DATA TQ_CN/ 61023 1 1.000000000000, 1.083950024392, 1.213700122697, 1.592825151748, CN 2 1.943875144283, 2.328125233223, 2.532150192655, 2.723750111186, CN 3 3.000924845302, 3.135300179182, 3.283150167783, 3.434200240881, CN @@ -2908,7 +2932,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.571124925460, 4.648474868077, 4.726250173074, 4.897325061972, CN 7 5.094375133710, 5.360349723545, 5.552599794018, 5.773499865551, CN 8 5.909699907638, 5.964800109124, 6.000000000000, 16*0.0D+00/ CN - DATA Q_CN/ 40422 + DATA Q_CN/ 61023 1 9.06110401D-01, 9.83012603D-01, 1.10426449D+00, 1.46927648D+00, CN 2 1.81478356D+00, 2.19653350D+00, 2.40008055D+00, 2.59310013D+00, CN 3 2.89279269D+00, 3.05786385D+00, 3.26000711D+00, 3.49155362D+00, CN @@ -2916,8 +2940,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.26011167D+00, 5.51777407D+00, 5.98348768D+00, 6.20668903D+00, CN 6 6.44127072D+00, 6.67904480D+00, 6.90033291D+00, 7.32790432D+00, CN 7 7.73841600D+00, 8.19413425D+00, 8.47470786D+00, 8.76306279D+00, CN - 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00/ CN - DATA TQ_CO/ 40422 + 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00, CN + 9 11.579 / CN + DATA TQ_CO/ 61023 1 1.000000000000, 1.083400010734, 1.212250100942, 1.571275191751, CO 2 1.953749883738, 2.395400383375, 2.568499948128, 2.724100181633, CO 3 2.949574880861, 3.118650097431, 3.361624996667, 3.583275338421, CO @@ -2927,7 +2952,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.583700241192, 4.667549550217, 4.750749879375, 4.951875202714, CO 8 5.152325098190, 5.404724771528, 5.581350219288, 5.785800016340, CO 9 5.914799987768, 5.966774860430, 6.000000000000, 12*0.0D+00/ CO - DATA Q_CO/ 40422 + DATA Q_CO/ 61023 1 5.98521465D-01, 6.74795178D-01, 7.95042026D-01, 1.14015091D+00, CO 2 1.51636285D+00, 1.95532638D+00, 2.12812210D+00, 2.28475320D+00, CO 3 2.52295605D+00, 2.72260766D+00, 3.05628188D+00, 3.40910497D+00, CO @@ -2936,8 +2961,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.02860069D+00, 5.30487382D+00, 5.63968664D+00, 5.92041677D+00, CO 7 6.19541452D+00, 6.49819670D+00, 6.77039066D+00, 7.32632082D+00, CO 8 7.76914072D+00, 8.21962043D+00, 8.48671839D+00, 8.76255812D+00, CO - 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00/ CO - DATA TQ_CF/ 40422 + 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00, CO + A 16.140 / CO + DATA TQ_CF/ 61023 1 1.000000000000, 1.023525053723, 1.060099954720, 1.153900181318, CF 2 1.399975093876, 1.747024940059, 2.156500072862, 2.302624809573, CF 3 2.452250273758, 2.588249774347, 2.809050215621, 2.956275196234, CF @@ -2946,7 +2972,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.638274976658, 4.803024886830, 5.082775419659, 5.217324764895, CF 7 5.367125214926, 5.601725098906, 5.781500040728, 5.918199690242, CF 8 6.000000000000, 18*0.0D+00/ CF - DATA Q_CF/ 40422 + DATA Q_CF/ 61023 1 1.41007672D+00, 1.42773014D+00, 1.45575336D+00, 1.53051688D+00, CF 2 1.74200495D+00, 2.06379285D+00, 2.46070542D+00, 2.60465763D+00, CF 3 2.75334715D+00, 2.89153246D+00, 3.13363051D+00, 3.31642370D+00, CF @@ -2954,8 +2980,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.36358753D+00, 5.63014924D+00, 5.99056706D+00, 6.40034197D+00, CF 6 6.78798631D+00, 7.12695108D+00, 7.59815276D+00, 7.79033972D+00, CF 7 7.98718662D+00, 8.27140528D+00, 8.47612141D+00, 8.62657436D+00, CF - 8 8.71494099D+00, 18*0.0D+00/ CF - DATA TQ_SiC/ 40422 + 8 8.71494099D+00, 18*0.0D+00, 9.062 / CF + DATA TQ_SiC/ 61023 1 1.000000000000, 1.063600029983, 1.162649913817, 1.424100160351, SiC 2 1.703824900000, 2.070724838584, 2.324124967636, 2.464475035209, SiC 3 2.690224632443, 2.831500249184, 2.988150073227, 3.154824759309, SiC @@ -2964,7 +2990,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.725000390741, 4.952900271022, 5.186725134115, 5.505550021729, SiC 7 5.708050360349, 5.851725091276, 5.943749900953, 6.000000000000, SiC 8 19*0.0D+00/ SiC - DATA Q_SiC/ 40422 + DATA Q_SiC/ 61023 1 1.41052902D+00, 1.46738606D+00, 1.55768673D+00, 1.80360829D+00, SiC 2 2.07435710D+00, 2.43558087D+00, 2.68761662D+00, 2.83017486D+00, SiC 3 3.07675346D+00, 3.25048123D+00, 3.46498860D+00, 3.71907304D+00, SiC @@ -2972,8 +2998,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.21969941D+00, 5.46545402D+00, 6.11524221D+00, 6.57581514D+00, SiC 6 6.93932760D+00, 7.32540494D+00, 7.67023265D+00, 8.07831178D+00, SiC 7 8.31321808D+00, 8.47257200D+00, 8.57230590D+00, 8.63254293D+00, SiC - 8 19*0.0D+00/ SiC - DATA TQ_CP/ 40422 + 8 19*0.0D+00, 8.684 / SiC + DATA TQ_CP/ 61023 1 1.000000000000, 1.078124874975, 1.198725024083, 1.539199946425, CP 2 2.152425147651, 2.417599540328, 2.558675138684, 2.802349785417, CP 3 2.948550050470, 3.135600127397, 3.232500064474, 3.359774675747, CP @@ -2982,7 +3008,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.431475056351, 4.564099742842, 4.694074854346, 5.034724904961, CP 7 5.180650204170, 5.336924726574, 5.607475086995, 5.855899722108, CP 8 6.000000000000, 18*0.0D+00/ CP - DATA Q_CP/ 40422 + DATA Q_CP/ 61023 1 1.25884470D+00, 1.33422297D+00, 1.45145088D+00, 1.78622874D+00, CP 2 2.39596444D+00, 2.66127123D+00, 2.80514318D+00, 3.07367887D+00, CP 3 3.25696701D+00, 3.52228149D+00, 3.67480201D+00, 3.89490587D+00, CP @@ -2990,8 +3016,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.65158994D+00, 5.85657204D+00, 6.06027980D+00, 6.32963319D+00, CP 6 6.60574630D+00, 6.92832167D+00, 7.20178391D+00, 7.75018229D+00, CP 7 7.93765361D+00, 8.12318632D+00, 8.42556978D+00, 8.69226538D+00, CP - 8 8.84383902D+00, 18*0.0D+00/ CP - DATA TQ_CS/ 40422 + 8 8.84383902D+00, 18*0.0D+00, 13.984 / CP + DATA TQ_CS/ 61023 1 1.000000000000, 1.132800177500, 1.338825127736, 2.016850034928, CS 2 2.222624863515, 2.410825026288, 2.593024852678, 2.806600034961, CS 3 2.941874981537, 3.075099832316, 3.364349864141, 3.526499939894, CS @@ -3001,7 +3027,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.464250004029, 4.547224722427, 4.742150225683, 4.879274973025, CS 8 5.022724989915, 5.159049995112, 5.298974966532, 5.574249940441, CS 9 5.798499866025, 5.923049774146, 6.000000000000, 12*0.0D+00/ CS - DATA Q_CS/ 40422 + DATA Q_CS/ 61023 1 9.46842465D-01, 1.07513191D+00, 1.27640986D+00, 1.94836457D+00, CS 2 2.15361044D+00, 2.34192038D+00, 2.52782263D+00, 2.76337035D+00, CS 3 2.93077992D+00, 3.11276521D+00, 3.56479704D+00, 3.84723067D+00, CS @@ -3010,8 +3036,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.56238969D+00, 5.86240391D+00, 6.15985489D+00, 6.42253930D+00, CS 7 6.77470807D+00, 7.04257101D+00, 7.55736435D+00, 7.84557461D+00, CS 8 8.10294659D+00, 8.31881968D+00, 8.52020698D+00, 8.87659890D+00, CS - 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00/ CS - DATA TQ_CCl/ 40422 + 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00, CS + A 5.924 / CS + DATA TQ_CCl/ 61023 1 1.000000000000, 1.041224986514, 1.105825027363, 1.264074856313, CCl 2 1.572175204653, 1.828449872021, 2.137274839138, 2.257774747675, CCl 3 2.398124924793, 2.528025048700, 2.661100087512, 2.868200177368, CCl @@ -3020,7 +3047,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.326000016987, 4.499125155137, 4.671549822978, 4.976275175510, CCl 7 5.299725120031, 5.585424964435, 5.839500033026, 5.937025073247, CCl 8 6.000000000000, 18*0.0D+00/ CCl - DATA Q_CCl/ 40422 + DATA Q_CCl/ 61023 1 1.36150476D+00, 1.39786497D+00, 1.45578838D+00, 1.60183373D+00, CCl 2 1.89903237D+00, 2.15697529D+00, 2.48739168D+00, 2.62667348D+00, CCl 3 2.79491066D+00, 2.95136887D+00, 3.10978462D+00, 3.36015368D+00, CCl @@ -3028,8 +3055,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.86817496D+00, 5.12751777D+00, 5.37594590D+00, 5.74964966D+00, CCl 6 6.01763986D+00, 6.35555253D+00, 6.65671275D+00, 7.11118795D+00, CCl 7 7.51864715D+00, 7.84238125D+00, 8.11485805D+00, 8.21706898D+00, CCl - 8 8.28256123D+00, 18*0.0D+00/ CCl - DATA TQ_CSe/ 40422 + 8 8.28256123D+00, 18*0.0D+00, 4.691 / CCl + DATA TQ_CSe/ 61023 1 1.000000000000, 1.117749839710, 1.299400160136, 1.939150031430, CSe 2 2.288150266532, 2.465825002136, 2.745499995311, 2.934575324415, CSe 3 3.133774977177, 3.369075042899, 3.569449778786, 3.668024662874, CSe @@ -3038,7 +3065,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.547224722427, 4.641450093503, 4.819124844204, 5.087699652225, CSe 7 5.346200072662, 5.590075139145, 5.779349822548, 5.917399552706, CSe 8 6.000000000000, 18*0.0D+00/ CSe - DATA Q_CSe/ 40422 + DATA Q_CSe/ 61023 1 1.09575852D+00, 1.21066352D+00, 1.38920051D+00, 2.02441237D+00, CSe 2 2.37301283D+00, 2.55320723D+00, 2.86227732D+00, 3.10672244D+00, CSe 3 3.40135133D+00, 3.79290574D+00, 4.15628418D+00, 4.34439711D+00, CSe @@ -3046,8 +3073,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.44450667D+00, 5.91455897D+00, 6.14902290D+00, 6.39871591D+00, CSe 6 6.65144293D+00, 6.89004783D+00, 7.28748945D+00, 7.77771139D+00, CSe 7 8.16199400D+00, 8.47624623D+00, 8.69986815D+00, 8.85544450D+00, CSe - 8 8.94625990D+00, 18*0.0D+00/ CSe - DATA TQ_CBr/ 40422 + 8 8.94625990D+00, 18*0.0D+00, 13.861 / CSe + DATA TQ_CBr/ 61023 1 1.000000000000, 1.066400091264, 1.169250049651, 1.448675038492, CBr 2 1.729725015737, 2.048799932827, 2.212299638941, 2.369774924412, CBr 3 2.691049808088, 2.815799764852, 2.950524924154, 3.149324721045, CBr @@ -3055,15 +3082,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.305100286489, 4.441299846472, 4.637299846927, 4.831875346542, CBr 6 4.977924897448, 5.117450286105, 5.407875198132, 5.648099925000, CBr 7 5.827750286256, 5.934450295180, 6.000000000000, 20*0.0D+00/ CBr - DATA Q_CBr/ 40422 + DATA Q_CBr/ 61023 1 1.79274961D+00, 1.85342983D+00, 1.94895794D+00, 2.21532473D+00, CBr 2 2.48945536D+00, 2.80456589D+00, 2.96696378D+00, 3.12438154D+00, CBr 3 3.46540314D+00, 3.61555731D+00, 3.79372034D+00, 4.08730688D+00, CBr 4 4.49260515D+00, 4.90791248D+00, 5.44742144D+00, 5.93641335D+00, CBr 5 6.20489994D+00, 6.47140156D+00, 6.84729872D+00, 7.19736743D+00, CBr 6 7.43843652D+00, 7.65063914D+00, 8.04407837D+00, 8.33385923D+00, CBr - 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00/ CBr - DATA TQ_RhC/ 40422 + 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00, CBr + 8 9.390 / CBr + DATA TQ_RhC/ 61023 1 1.000000000000, 1.135050226147, 1.354775019330, 2.005075111100, RhC 2 2.192225066270, 2.365149813892, 2.765625248118, 2.943449958082, RhC 3 3.105049543172, 3.234074800128, 3.361950069181, 3.593549961769, RhC @@ -3071,15 +3099,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.234524738137, 4.352874916305, 4.437025090599, 4.523849808604, RhC 6 4.699874844172, 5.008374885098, 5.162075279111, 5.323050141966, RhC 7 5.599225228193, 5.864849784277, 6.000000000000, 20*0.0D+00/ RhC - DATA Q_RhC/ 40422 + DATA Q_RhC/ 61023 1 1.37692907D+00, 1.50862290D+00, 1.72470657D+00, 2.37081115D+00, RhC 2 2.55762803D+00, 2.73104709D+00, 3.16597770D+00, 3.39729420D+00, RhC 3 3.63395107D+00, 3.83998375D+00, 4.05876070D+00, 4.50423644D+00, RhC 4 4.72866880D+00, 4.99594738D+00, 5.35918561D+00, 5.71308477D+00, RhC 5 6.23081627D+00, 6.57378789D+00, 6.80228376D+00, 7.02066237D+00, RhC 6 7.40535039D+00, 7.92178206D+00, 8.12978973D+00, 8.32849455D+00, RhC - 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00/ RhC - DATA TQ_IrC/ 40422 + 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00, RhC + 8 17.154 / RhC + DATA TQ_IrC/ 61023 1 1.000000000000, 1.059949951343, 1.153200169694, 1.397475030300, IrC 2 1.698900004021, 2.035024857199, 2.221849943150, 2.386524968066, IrC 3 2.638099935023, 2.781500050552, 2.942550103813, 3.108824858554, IrC @@ -3088,7 +3117,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.397075102293, 4.485274723133, 4.572000111285, 4.744974882566, IrC 7 5.053324943006, 5.195549820305, 5.349725327247, 5.615149813631, IrC 8 5.873550227959, 6.000000000000, 17*0.0D+00/ IrC - DATA Q_IrC/ 40422 + DATA Q_IrC/ 61023 1 1.79867390D+00, 1.84915572D+00, 1.92996152D+00, 2.15165061D+00, IrC 2 2.43795670D+00, 2.76594692D+00, 2.95042657D+00, 3.11457151D+00, IrC 3 3.37780177D+00, 3.54468163D+00, 3.75418916D+00, 3.99677445D+00, IrC @@ -3096,8 +3125,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.45679344D+00, 5.77123296D+00, 6.10652983D+00, 6.54324208D+00, IrC 6 7.00597422D+00, 7.25253893D+00, 7.47597797D+00, 7.86146050D+00, IrC 7 8.37998647D+00, 8.57133156D+00, 8.76083532D+00, 9.06435593D+00, IrC - 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00/ IrC - DATA TQ_PtC/ 40422 + 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00, 9.396 / IrC + DATA TQ_PtC/ 61023 1 1.000000000000, 1.129775115347, 1.338675123079, 1.973749883420, PtC 2 2.166349732648, 2.349025173758, 2.477699931038, 2.760750102684, PtC 3 2.965825021096, 3.148524860406, 3.314949592084, 3.469400122931, PtC @@ -3106,7 +3135,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.418049666888, 4.513099938580, 4.607300047610, 4.703275213609, PtC 7 5.006499862232, 5.159974838384, 5.321975122668, 5.554475193968, PtC 8 5.852799916022, 5.941199834529, 6.000000000000, 16*0.0D+00/ PtC - DATA Q_PtC/ 40422 + DATA Q_PtC/ 61023 1 1.12976940D+00, 1.25669072D+00, 1.46247156D+00, 2.09374611D+00, PtC 2 2.28600446D+00, 2.46903043D+00, 2.60012733D+00, 2.91416490D+00, PtC 3 3.18249870D+00, 3.45540980D+00, 3.72910251D+00, 4.00335695D+00, PtC @@ -3114,80 +3143,83 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.09763311D+00, 5.42607018D+00, 5.88595259D+00, 6.35920733D+00, PtC 6 6.64439330D+00, 6.90266370D+00, 7.13261645D+00, 7.34100286D+00, PtC 7 7.85934426D+00, 8.06713695D+00, 8.26577716D+00, 8.53139213D+00, PtC - 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00/ PtC - DATA TQ_CNp/ 40422 - 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CNp - 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CNp - 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CNp - 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CNp - 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CNp - 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CNp - 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CNp - 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CNp - 9 15*0.0D+00/ CNp - DATA Q_CNp/ 40422 - 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CNp - 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CNp - 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CNp - 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CNp - 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CNp - 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CNp - 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CNp - 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CNp - 9 15*0.0D+00/ CNp - DATA TQ_COp/ 40422 - 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, COp - 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, COp - 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, COp - 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, COp - 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, COp - 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, COp - 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, COp - 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ COp - DATA Q_COp/ 40422 - 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, COp - 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, COp - 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, COp - 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, COp - 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, COp - 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, COp - 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, COp - 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00/ COp - DATA TQ_CNm/ 40422 - 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CNm - 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CNm - 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CNm - 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CNm - 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CNm - 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CNm - 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CNm - DATA Q_CNm/ 40422 - 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CNm - 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CNm - 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CNm - 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CNm - 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CNm - 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CNm - 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00/ CNm - DATA TQ_CSm/ 40422 - 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CSm - 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CSm - 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CSm - 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CSm - 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CSm - 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CSm - 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CSm - 8 6.000000000000, 18*0.0D+00/ CSm - DATA Q_CSm/ 40422 - 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CSm - 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CSm - 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CSm - 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CSm - 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CSm - 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CSm - 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CSm - 8 8.60539482D+00, 18*0.0D+00/ CSm - DATA TQ_BN/ 40422 + 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00, PtC + 9 10.431 / PtC + DATA TQ_CNp/ 61023 + 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CN+ + 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CN+ + 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CN+ + 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CN+ + 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CN+ + 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CN+ + 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CN+ + 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CN+ + 9 15*0.0D+00/ CN+ + DATA Q_CNp/ 61023 + 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CN+ + 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CN+ + 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CN+ + 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CN+ + 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CN+ + 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CN+ + 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CN+ + 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CN+ + 9 15*0.0D+00, 13.197 / CN+ + DATA TQ_COp/ 61023 + 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, CO+ + 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, CO+ + 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, CO+ + 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, CO+ + 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, CO+ + 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, CO+ + 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, CO+ + 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ CO+ + DATA Q_COp/ 61023 + 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, CO+ + 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, CO+ + 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, CO+ + 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, CO+ + 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, CO+ + 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, CO+ + 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, CO+ + 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00, CO+ + 9 17.423 / CO+ + DATA TQ_CNm/ 61023 + 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CN- + 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CN- + 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CN- + 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CN- + 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CN- + 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CN- + 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CN- + DATA Q_CNm/ 61023 + 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CN- + 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CN- + 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CN- + 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CN- + 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CN- + 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CN- + 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00, CN- + 8 10.093 / CN- + DATA TQ_CSm/ 61023 + 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CS- + 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CS- + 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CS- + 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CS- + 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CS- + 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CS- + 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CS- + 8 6.000000000000, 18*0.0D+00/ CS- + DATA Q_CSm/ 61023 + 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CS- + 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CS- + 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CS- + 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CS- + 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CS- + 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CS- + 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CS- + 8 8.60539482D+00, 18*0.0D+00, 20.082 / CS- + DATA TQ_BN/ 61023 1 1.000000000000, 1.024775096294, 1.063325024785, 1.162024896987, BN 2 1.422150118311, 1.770849996564, 2.214900133882, 2.384575133240, BN 3 2.548924962254, 2.845275208799, 2.967424742303, 3.096924949389, BN @@ -3196,7 +3228,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.724300240894, 5.042324586198, 5.185175381790, 5.331450225572, BN 7 5.598175004250, 5.811800118494, 5.928399962022, 6.000000000000, BN 8 19*0.0D+00/ BN - DATA Q_BN/ 40422 + DATA Q_BN/ 61023 1 1.53545248D+00, 1.55304358D+00, 1.58114953D+00, 1.65677563D+00, BN 2 1.87551126D+00, 2.19595283D+00, 2.62533896D+00, 2.79250904D+00, BN 3 2.95624316D+00, 3.27147895D+00, 3.41866810D+00, 3.59035135D+00, BN @@ -3204,8 +3236,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.58768229D+00, 6.00276105D+00, 6.32640805D+00, 6.66365917D+00, BN 6 6.93290354D+00, 7.41287399D+00, 7.59206478D+00, 7.76430356D+00, BN 7 8.06259718D+00, 8.29273264D+00, 8.41601615D+00, 8.49105430D+00, BN - 8 19*0.0D+00/ BN - DATA TQ_NO/ 40422 + 8 19*0.0D+00, 11.454 / BN + DATA TQ_NO/ 61023 1 1.000000000000, 1.022950034141, 1.058799925867, 1.149575087727, NO 2 1.396525007209, 1.663724941764, 1.781250003130, 1.904650210385, NO 3 2.146275231530, 2.267224980940, 2.393250085259, 2.545899920294, NO @@ -3216,7 +3248,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 4.569974690736, 4.661875245447, 4.755625014387, 4.956625287180, NO 9 5.414550045226, 5.597749913607, 5.787800318946, 5.915574857714, NO A 5.967199790623, 6.000000000000, 9*0.0D+00/ NO - DATA Q_NO/ 40422 + DATA Q_NO/ 61023 1 1.05059160D+00, 1.06671336D+00, 1.09254731D+00, 1.16118171D+00, NO 2 1.36658126D+00, 1.61790238D+00, 1.74229196D+00, 1.88341439D+00, NO 3 2.18045805D+00, 2.33174849D+00, 2.48703960D+00, 2.67005142D+00, NO @@ -3226,8 +3258,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 5.57792853D+00, 5.88258795D+00, 6.14094505D+00, 6.35322099D+00, NO 8 6.57310345D+00, 6.84306858D+00, 7.09883652D+00, 7.58219579D+00, NO 9 8.41730687D+00, 8.67969222D+00, 8.92496131D+00, 9.07858526D+00, NO - A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00/ NO - DATA TQ_NF/ 40422 + A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00, 12.535 / NO + DATA TQ_NF/ 61023 1 1.000000000000, 1.072525235765, 1.184474939592, 1.497424932267, NF 2 2.091174952172, 2.241900178104, 2.395400383375, 2.529824743784, NF 3 2.741200032871, 2.875324953072, 3.019525351513, 3.236625006691, NF @@ -3236,7 +3268,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.670749958954, 4.854549617867, 5.027775100588, 5.165374895610, NF 7 5.307949976031, 5.577775300355, 5.816749968006, 5.929250141262, NF 8 6.000000000000, 18*0.0D+00/ NF - DATA Q_NF/ 40422 + DATA Q_NF/ 61023 1 1.26571783D+00, 1.33436545D+00, 1.44148063D+00, 1.74603786D+00, NF 2 2.33406778D+00, 2.48435668D+00, 2.63821744D+00, 2.77566137D+00, NF 3 3.00763361D+00, 3.17253348D+00, 3.36927820D+00, 3.70384786D+00, NF @@ -3244,8 +3276,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.31447643D+00, 5.66761489D+00, 6.05165386D+00, 6.43399417D+00, NF 6 6.78322921D+00, 7.08588453D+00, 7.33281576D+00, 7.51055397D+00, NF 7 7.68356054D+00, 7.99253636D+00, 8.25383594D+00, 8.37400949D+00, NF - 8 8.44882856D+00, 18*0.0D+00/ NF - DATA TQ_AlN/ 40422 + 8 8.44882856D+00, 18*0.0D+00, 6.548 / NF + DATA TQ_AlN/ 61023 1 1.000000000000, 1.058374916452, 1.148975074308, 1.390799878982, AlN 2 1.650075099157, 1.942875131742, 2.087424624443, 2.229699594743, AlN 3 2.553650020331, 2.682249928074, 2.816849987543, 2.982875010803, AlN @@ -3254,7 +3286,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.619924882163, 4.806450062685, 5.000899851760, 5.139300179916, AlN 7 5.286050072873, 5.480249581830, 5.712974724219, 5.886399992647, AlN 8 6.000000000000, 18*0.0D+00/ AlN - DATA Q_AlN/ 40422 + DATA Q_AlN/ 61023 1 1.91120038D+00, 1.96371476D+00, 2.04662355D+00, 2.27423821D+00, AlN 2 2.52493340D+00, 2.81264640D+00, 2.95581739D+00, 3.09784244D+00, AlN 3 3.44234788D+00, 3.59833084D+00, 3.77825493D+00, 4.02406824D+00, AlN @@ -3262,8 +3294,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.03145152D+00, 6.40021125D+00, 6.72675959D+00, 6.98725121D+00, AlN 6 7.22742724D+00, 7.52188311D+00, 7.79018832D+00, 7.96483478D+00, AlN 7 8.14039918D+00, 8.36249587D+00, 8.61809499D+00, 8.80317366D+00, AlN - 8 8.92252335D+00, 18*0.0D+00/ AlN - DATA TQ_SiN/ 40422 + 8 8.92252335D+00, 18*0.0D+00, 10.125 / AlN + DATA TQ_SiN/ 61023 1 1.000000000000, 1.134000208651, 1.346899839177, 2.003149722771, SiN 2 2.204150066878, 2.394400325282, 2.536025073344, 2.734249767262, SiN 3 2.878124706896, 3.026124866288, 3.535199900398, 3.740549887446, SiN @@ -3271,15 +3303,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.440524681672, 4.586224823755, 4.722174908043, 5.050800062545, SiN 6 5.194074854661, 5.344325123830, 5.611549987463, 5.870324961152, SiN 7 6.000000000000, 22*0.0D+00/ SiN - DATA Q_SiN/ 40422 + DATA Q_SiN/ 61023 1 1.29609028D+00, 1.42604412D+00, 1.63462089D+00, 2.28565101D+00, SiN 2 2.48619010D+00, 2.67680196D+00, 2.82153592D+00, 3.03807521D+00, SiN 3 3.21359414D+00, 3.41464850D+00, 4.25445397D+00, 4.64550152D+00, SiN 4 5.04705957D+00, 5.30488789D+00, 5.56625210D+00, 5.99642351D+00, SiN 5 6.32247107D+00, 6.65242702D+00, 6.91532158D+00, 7.40558632D+00, SiN 6 7.58011854D+00, 7.75149565D+00, 8.04250724D+00, 8.31613547D+00, SiN - 7 8.45122828D+00, 22*0.0D+00/ SiN - DATA TQ_PN/ 40422 + 7 8.45122828D+00, 22*0.0D+00, 9.313 / SiN + DATA TQ_PN/ 61023 1 1.000000000000, 1.132725175553, 1.340050164929, 2.016675063698, PN 2 2.236174912037, 2.433125010794, 2.594025065858, 2.824349915559, PN 3 2.990649907765, 3.159174973428, 3.433650126919, 3.682149933953, PN @@ -3288,7 +3320,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.575149826570, 4.715850012160, 4.856549878360, 5.137674832232, PN 7 5.268350106199, 5.401499938107, 5.639850320168, 5.854974528276, PN 8 5.943699909275, 6.000000000000, 17*0.0D+00/ PN - DATA Q_PN/ 40422 + DATA Q_PN/ 61023 1 9.64247140D-01, 1.09264857D+00, 1.29539677D+00, 1.96620774D+00, PN 2 2.18516433D+00, 2.38225846D+00, 2.54615830D+00, 2.79921034D+00, PN 3 3.00750118D+00, 3.24572548D+00, 3.68846317D+00, 4.13646679D+00, PN @@ -3296,8 +3328,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.22789727D+00, 5.49898443D+00, 5.88427240D+00, 6.08680727D+00, PN 6 6.29981503D+00, 6.65201853D+00, 6.95045468D+00, 7.41617466D+00, PN 7 7.59424065D+00, 7.76176604D+00, 8.04120978D+00, 8.28021396D+00, PN - 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00/ PN - DATA TQ_NS/ 40422 + 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00, 18.891 / PN + DATA TQ_NS/ 61023 1 1.000000000000, 1.039724947024, 1.101774957346, 1.260850081672, NS 2 1.480800037757, 1.728574994178, 1.923550154713, 2.160049869434, NS 3 2.318125006711, 2.601525117886, 2.967974832141, 3.569099837486, NS @@ -3306,7 +3338,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.514225180885, 4.591599889171, 4.670924929209, 4.832550471510, NS 7 5.099050170747, 5.362925131341, 5.615474881568, 5.828850114781, NS 8 5.934100222920, 6.000000000000, 17*0.0D+00/ NS - DATA Q_NS/ 40422 + DATA Q_NS/ 61023 1 1.32003794D+00, 1.35430282D+00, 1.40874066D+00, 1.55253685D+00, NS 2 1.75867457D+00, 1.99733473D+00, 2.18904716D+00, 2.43454029D+00, NS 3 2.61569122D+00, 2.98063826D+00, 3.52265069D+00, 4.57809363D+00, NS @@ -3314,8 +3346,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.78481931D+00, 6.04924846D+00, 6.46531782D+00, 6.67784134D+00, NS 6 6.89890951D+00, 7.11094960D+00, 7.31175834D+00, 7.67060392D+00, NS 7 8.14584450D+00, 8.52600538D+00, 8.84280253D+00, 9.08937219D+00, NS - 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00/ NS - DATA TQ_NCl/ 40422 + 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00, 0.000 / NS + DATA TQ_NCl/ 61023 1 1.000000000000, 1.126150028597, 1.329449920111, 1.926199987626, NCl 2 2.099875363553, 2.268500142865, 2.587624636708, 2.723450050804, NCl 3 2.861674999731, 3.366925163636, 3.567225046465, 3.741550110542, NCl @@ -3323,15 +3355,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.285299906959, 4.432074953591, 4.577150252423, 4.959100200355, NCl 6 5.106149783131, 5.263174953970, 5.557374892623, 5.803074892264, NCl 7 5.924950174434, 6.000000000000, 21*0.0D+00/ NCl - DATA Q_NCl/ 40422 + DATA Q_NCl/ 61023 1 1.52205642D+00, 1.64480130D+00, 1.84434212D+00, 2.43653541D+00, NCl 2 2.60982933D+00, 2.77900241D+00, 3.11906330D+00, 3.28409592D+00, NCl 3 3.47004512D+00, 4.29797790D+00, 4.67951411D+00, 5.03880782D+00, NCl 4 5.29075759D+00, 5.55602143D+00, 5.95213550D+00, 6.13835240D+00, NCl 5 6.33230211D+00, 6.64289451D+00, 6.90912272D+00, 7.45649123D+00, NCl 6 7.63148886D+00, 7.80874788D+00, 8.12764418D+00, 8.38653123D+00, NCl - 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00/ NCl - DATA TQ_TiN/ 40422 + 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00, 15.531 / NCl + DATA TQ_TiN/ 61023 1 1.000000000000, 1.126875040605, 1.330774950348, 1.936824998158, TiN 2 2.105274598825, 2.270525364846, 2.591299941867, 2.720550188600, TiN 3 2.856949963832, 3.034549917713, 3.284199993116, 3.509375093801, TiN @@ -3340,7 +3372,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.894525363894, 5.080550042009, 5.226425149895, 5.392875007792, TiN 7 5.604024717691, 5.784824879179, 5.919049877544, 6.000000000000, TiN 8 19*0.0D+00/ TiN - DATA Q_TiN/ 40422 + DATA Q_TiN/ 61023 1 1.36287381D+00, 1.48646090D+00, 1.68674464D+00, 2.28837582D+00, TiN 2 2.45646504D+00, 2.62220658D+00, 2.96331354D+00, 3.11925379D+00, TiN 3 3.30047775D+00, 3.56252593D+00, 3.97386949D+00, 4.37709097D+00, TiN @@ -3348,8 +3380,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.14114650D+00, 6.43550408D+00, 6.62548120D+00, 6.82631375D+00, TiN 6 7.06316137D+00, 7.31289653D+00, 7.48857704D+00, 7.67807055D+00, TiN 7 7.91016274D+00, 8.10444563D+00, 8.24656028D+00, 8.33149512D+00, TiN - 8 19*0.0D+00/ TiN - DATA TQ_AsN/ 40422 + 8 19*0.0D+00, 11.999 / TiN + DATA TQ_AsN/ 61023 1 1.000000000000, 1.127875061570, 1.332274980218, 1.953024863518, AsN 2 2.154049905674, 2.348300013601, 2.494974882631, 2.730949752754, AsN 3 2.882574713233, 3.046024913363, 3.298624898287, 3.607099989695, AsN @@ -3358,7 +3390,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.517099986164, 4.658425110852, 4.798799931236, 5.109074807299, AsN 7 5.242750271667, 5.384325089223, 5.636374996032, 5.885825085307, AsN 8 6.000000000000, 18*0.0D+00/ AsN - DATA Q_AsN/ 40422 + DATA Q_AsN/ 61023 1 1.11791661D+00, 1.24289288D+00, 1.44412370D+00, 2.06093315D+00, AsN 2 2.26155765D+00, 2.45607318D+00, 2.60559576D+00, 2.86498659D+00, AsN 3 3.05427435D+00, 3.28300315D+00, 3.68423054D+00, 4.23637303D+00, AsN @@ -3366,8 +3398,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.33063205D+00, 5.59084469D+00, 5.97094735D+00, 6.17327136D+00, AsN 6 6.38336320D+00, 6.72434300D+00, 7.01202654D+00, 7.49964539D+00, AsN 7 7.67003298D+00, 7.83758685D+00, 8.11914435D+00, 8.38712076D+00, AsN - 8 8.50748832D+00, 18*0.0D+00/ AsN - DATA TQ_SeN/ 40422 + 8 8.50748832D+00, 18*0.0D+00, 8.938 / AsN + DATA TQ_SeN/ 61023 1 1.000000000000, 1.046625105581, 1.119624874346, 1.304024796224, SeN 2 1.592850147537, 1.906250001715, 2.086874721067, 2.256349891726, SeN 3 2.423224832274, 2.585999874397, 2.709050204271, 2.831025152039, SeN @@ -3377,7 +3409,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.510225191924, 4.685200400382, 4.829550013891, 5.021900133124, SeN 8 5.161500155808, 5.314199707832, 5.590150126187, 5.814649647612, SeN 9 5.929100109631, 6.000000000000, 13*0.0D+00/ SeN - DATA Q_SeN/ 40422 + DATA Q_SeN/ 61023 1 1.77389307D+00, 1.81621608D+00, 1.88333027D+00, 2.05656937D+00, SeN 2 2.33511781D+00, 2.64295230D+00, 2.82184402D+00, 2.99084008D+00, SeN 3 3.16250542D+00, 3.34731589D+00, 3.50786017D+00, 3.68833916D+00, SeN @@ -3386,8 +3418,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.58144917D+00, 6.80178563D+00, 7.03592790D+00, 7.26430071D+00, SeN 7 7.49004812D+00, 7.87219819D+00, 8.13883198D+00, 8.44060468D+00, SeN 8 8.63310089D+00, 8.82744418D+00, 9.15252135D+00, 9.40159225D+00, SeN - 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00/ SeN - DATA TQ_ZrN/ 40422 + 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00, 1.327 / SeN + DATA TQ_ZrN/ 61023 1 1.000000000000, 1.135750107676, 1.356400063131, 2.004925107464, ZrN 2 2.169574971692, 2.332900399197, 2.655449816935, 2.784799880418, ZrN 3 2.922399676916, 3.114299898653, 3.360124661986, 3.586799740886, ZrN @@ -3395,51 +3427,52 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.610549781958, 4.808800158302, 4.952525329911, 5.088824899676, ZrN 6 5.350850237249, 5.616250043574, 5.825374887188, 5.932949985495, ZrN 7 6.000000000000, 22*0.0D+00/ ZrN - DATA Q_ZrN/ 40422 + DATA Q_ZrN/ 61023 1 1.46900075D+00, 1.60203812D+00, 1.81974716D+00, 2.46483372D+00, ZrN 2 2.62920802D+00, 2.79300591D+00, 3.13579840D+00, 3.29176527D+00, ZrN 3 3.47446931D+00, 3.75846167D+00, 4.16433270D+00, 4.56883446D+00, ZrN 4 5.11629600D+00, 5.62478432D+00, 5.88222914D+00, 6.13862168D+00, ZrN 5 6.53389926D+00, 6.88908718D+00, 7.12498809D+00, 7.33141568D+00, ZrN 6 7.68774967D+00, 8.00920081D+00, 8.24470263D+00, 8.36177731D+00, ZrN - 7 8.43369124D+00, 22*0.0D+00/ ZrN - DATA TQ_NOp/ 40422 - 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NOp - 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NOp - 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NOp - 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NOp - 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NOp - 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NOp - 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NOp - 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NOp - 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NOp - DATA Q_NOp/ 40422 - 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NOp - 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NOp - 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NOp - 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NOp - 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NOp - 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NOp - 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NOp - 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NOp - 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00/ NOp - DATA TQ_NSp/ 40422 - 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NSp - 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NSp - 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NSp - 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NSp - 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NSp - 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NSp - 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NSp - DATA Q_NSp/ 40422 - 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NSp - 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NSp - 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NSp - 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NSp - 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NSp - 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NSp - 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00/ NSp - DATA TQ_LiO/ 40422 + 7 8.43369124D+00, 22*0.0D+00, 4.804 / ZrN + DATA TQ_NOp/ 61023 + 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NO+ + 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NO+ + 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NO+ + 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NO+ + 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NO+ + 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NO+ + 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NO+ + 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NO+ + 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NO+ + DATA Q_NOp/ 61023 + 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NO+ + 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NO+ + 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NO+ + 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NO+ + 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NO+ + 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NO+ + 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NO+ + 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NO+ + 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00, NO+ + A 11.323 / NO+ + DATA TQ_NSp/ 61023 + 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NS+ + 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NS+ + 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NS+ + 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NS+ + 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NS+ + 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NS+ + 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NS+ + DATA Q_NSp/ 61023 + 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NS+ + 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NS+ + 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NS+ + 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NS+ + 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NS+ + 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NS+ + 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00, 23.333 / NS+ + DATA TQ_LiO/ 61023 1 1.000000000000, 1.058549920329, 1.149575087727, 1.388374819302, LiO 2 1.688000000943, 2.021225250218, 2.187300012843, 2.346200054225, LiO 3 2.569224828592, 2.807249930350, 3.055025294649, 3.333050357429, LiO @@ -3447,15 +3480,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.096849951119, 4.286725208229, 4.468925049752, 4.822225182871, LiO 6 5.010500139790, 5.198575052292, 5.503674831128, 5.838199765403, LiO 7 6.000000000000, 22*0.0D+00/ LiO - DATA Q_LiO/ 40422 + DATA Q_LiO/ 61023 1 1.46166059D+00, 1.50807245D+00, 1.58308507D+00, 1.79252891D+00, LiO 2 2.07197336D+00, 2.39425254D+00, 2.55754576D+00, 2.71669079D+00, LiO 3 2.95582980D+00, 3.25441074D+00, 3.63167180D+00, 4.13763930D+00, LiO 4 4.50703521D+00, 4.80378309D+00, 5.07905086D+00, 5.49792100D+00, LiO 5 5.80953078D+00, 6.19409091D+00, 6.51722468D+00, 7.03805015D+00, LiO 6 7.27641663D+00, 7.49766998D+00, 7.83418234D+00, 8.18546787D+00, LiO - 7 8.35178420D+00, 22*0.0D+00/ LiO - DATA TQ_BeO/ 40422 + 7 8.35178420D+00, 22*0.0D+00, 7.469 / LiO + DATA TQ_BeO/ 61023 1 1.000000000000, 1.066525094372, 1.170525081012, 1.441150076133, BeO 2 1.790524984641, 2.225600285806, 2.467974816954, 2.680725185803, BeO 3 2.879199935260, 3.072500218918, 3.154724776711, 3.240849953468, BeO @@ -3465,7 +3498,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.647650001329, 4.955650079616, 5.116150013217, 5.289600020281, BeO 8 5.515500278262, 5.752999670209, 5.900999846524, 6.000000000000, BeO 9 15*0.0D+00/ BeO - DATA Q_BeO/ 40422 + DATA Q_BeO/ 61023 1 6.61262306D-01, 7.22856957D-01, 8.20534808D-01, 1.08038498D+00, BeO 2 1.42295120D+00, 1.85471335D+00, 2.09678620D+00, 2.31456488D+00, BeO 3 2.53602616D+00, 2.78348584D+00, 2.90051941D+00, 3.03242669D+00, BeO @@ -3474,8 +3507,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.56577014D+00, 5.85272685D+00, 6.13107570D+00, 6.44823511D+00, BeO 7 6.72636537D+00, 7.30424119D+00, 7.55807562D+00, 7.80599184D+00, BeO 8 8.09832236D+00, 8.37966236D+00, 8.54576651D+00, 8.65402169D+00, BeO - 9 15*0.0D+00/ BeO - DATA TQ_BO/ 40422 + 9 15*0.0D+00, 6.690 / BeO + DATA TQ_BO/ 61023 1 1.000000000000, 1.076774848835, 1.195575183210, 1.522475039640, BO 2 1.877025036160, 2.276324910588, 2.461549779032, 2.629099919020, BO 3 2.890775222745, 3.040924827339, 3.191874972096, 3.338649872244, BO @@ -3484,7 +3517,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.438274876811, 4.508799978154, 4.598875146661, 4.684525329525, BO 7 4.849875353936, 5.100925215021, 5.367200230531, 5.617725267851, BO 8 5.824624870470, 5.932699933881, 6.000000000000, 16*0.0D+00/ BO - DATA Q_BO/ 40422 + DATA Q_BO/ 61023 1 9.31640285D-01, 1.00233120D+00, 1.11363056D+00, 1.42799843D+00, BO 2 1.77638936D+00, 2.17287594D+00, 2.35758555D+00, 2.52566295D+00, BO 3 2.80080529D+00, 2.97718379D+00, 3.17524363D+00, 3.38927702D+00, BO @@ -3492,8 +3525,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.76284022D+00, 5.00687052D+00, 5.27895374D+00, 5.69956737D+00, BO 6 5.91298070D+00, 6.12576596D+00, 6.38059186D+00, 6.60253647D+00, BO 7 6.97555117D+00, 7.43020003D+00, 7.81955576D+00, 8.13743213D+00, BO - 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00/ BO - DATA TQ_FO/ 40422 + 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00, BO + 9 19.228 / BO + DATA TQ_FO/ 61023 1 1.000000000000, 1.059799948020, 1.152950165543, 1.396024995055, FO 2 1.716000182299, 2.077225281266, 2.245625011892, 2.403050051063, FO 3 2.662625355256, 2.776424917463, 2.899674662594, 3.102249991005, FO @@ -3501,15 +3535,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.860124691124, 4.003149708838, 4.161650195816, 4.343549967559, FO 6 4.529999729785, 4.863400046383, 5.046424834560, 5.217874817645, FO 7 5.507574715562, 5.839850105078, 6.000000000000, 20*0.0D+00/ FO - DATA Q_FO/ 40422 + DATA Q_FO/ 61023 1 1.50806661D+00, 1.55698648D+00, 1.63582330D+00, 1.85301528D+00, FO 2 2.15482763D+00, 2.50658248D+00, 2.67272287D+00, 2.82977914D+00, FO 3 3.10433412D+00, 3.23832493D+00, 3.39689635D+00, 3.69023810D+00, FO 4 4.08871119D+00, 4.38754581D+00, 4.69315053D+00, 4.90105292D+00, FO 5 5.12205852D+00, 5.45184385D+00, 5.80602694D+00, 6.17234401D+00, FO 6 6.49773784D+00, 6.98105084D+00, 7.21066476D+00, 7.41152704D+00, FO - 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00/ FO - DATA TQ_NaO/ 40422 + 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00, FO + 8 18.971 / FO + DATA TQ_NaO/ 61023 1 1.000000000000, 1.056249857114, 1.143199939888, 1.379325088438, NaO 2 1.870199887716, 2.002599603570, 2.133524917838, 2.404099872983, NaO 3 2.534449944023, 2.674275029089, 2.836524778186, 2.992450300443, NaO @@ -3518,7 +3553,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.734149793827, 4.881799807311, 5.109174790371, 5.356199789625, NaO 7 5.624350107688, 5.821049918981, 5.931825002432, 6.000000000000, NaO 8 19*0.0D+00/ NaO - DATA Q_NaO/ 40422 + DATA Q_NaO/ 61023 1 1.85083205D+00, 1.90283943D+00, 1.98421111D+00, 2.20974502D+00, NaO 2 2.69066635D+00, 2.82203241D+00, 2.95347462D+00, 3.24374755D+00, NaO 3 3.40193196D+00, 3.59034677D+00, 3.83595046D+00, 4.09895238D+00, NaO @@ -3526,8 +3561,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.19552887D+00, 6.50087901D+00, 6.79268904D+00, 7.18572790D+00, NaO 6 7.44018745D+00, 7.66004570D+00, 7.96600786D+00, 8.26572092D+00, NaO 7 8.56673888D+00, 8.77772633D+00, 8.89416085D+00, 8.96517507D+00, NaO - 8 19*0.0D+00/ NaO - DATA TQ_MgO/ 40422 + 8 19*0.0D+00, 11.227 / NaO + DATA TQ_MgO/ 61023 1 1.000000000000, 1.166899998919, 1.447575229113, 1.991899818274, MgO 2 2.221874939013, 2.464550050691, 2.567100028973, 2.662800326314, MgO 3 2.753149725653, 2.838124758550, 2.936400172910, 3.031850136230, MgO @@ -3536,7 +3571,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.332125392463, 4.448800001444, 4.570749845821, 4.693824897201, MgO 7 4.814274703961, 5.053074887386, 5.285800018268, 5.580425027889, MgO 8 5.779024877459, 5.917024615379, 6.000000000000, 16*0.0D+00/ MgO - DATA Q_MgO/ 40422 + DATA Q_MgO/ 61023 1 1.09644949D+00, 1.25953935D+00, 1.53637039D+00, 2.07781497D+00, MgO 2 2.30798446D+00, 2.55979094D+00, 2.67502651D+00, 2.79150259D+00, MgO 3 2.91387612D+00, 3.04623606D+00, 3.22970475D+00, 3.44521468D+00, MgO @@ -3544,8 +3579,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.30359966D+00, 5.79042712D+00, 6.14556981D+00, 6.52021301D+00, MgO 6 6.91649061D+00, 7.20049225D+00, 7.47671080D+00, 7.73156361D+00, MgO 7 7.95828116D+00, 8.35163234D+00, 8.68186433D+00, 9.05134172D+00, MgO - 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00/ MgO - DATA TQ_AlO/ 40422 + 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00, MgO + 9 9.218 / MgO + DATA TQ_AlO/ 61023 1 1.000000000000, 1.075799833931, 1.192900118406, 1.535149862851, AlO 2 2.106574865033, 2.239949797610, 2.376424764412, 2.672949747124, AlO 3 2.800050195595, 2.932974996790, 3.084850079236, 3.246275157350, AlO @@ -3554,7 +3590,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.246100143723, 4.421324845036, 4.548624912935, 4.673274830578, AlO 7 5.006399878092, 5.151849996810, 5.305050303151, 5.586724750452, AlO 8 5.792749601427, 5.921249872578, 6.000000000000, 16*0.0D+00/ AlO - DATA Q_AlO/ 40422 + DATA Q_AlO/ 61023 1 1.35123765D+00, 1.42489829D+00, 1.53935250D+00, 1.87696786D+00, AlO 2 2.44570978D+00, 2.57902271D+00, 2.71652535D+00, 3.03550502D+00, AlO 3 3.19082104D+00, 3.36988484D+00, 3.59762581D+00, 3.87449221D+00, AlO @@ -3562,8 +3598,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.18463333D+00, 5.55006922D+00, 5.96740601D+00, 6.21937990D+00, AlO 6 6.44373010D+00, 6.92718629D+00, 7.24412353D+00, 7.51823053D+00, AlO 7 8.09918564D+00, 8.30676196D+00, 8.50806940D+00, 8.84825569D+00, AlO - 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00/ AlO - DATA TQ_SiO/ 40422 + 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00, AlO + 9 0.000 / AlO + DATA TQ_SiO/ 61023 1 1.000000000000, 1.077724865338, 1.198425076737, 1.532599806186, SiO 2 2.287775331368, 2.507874772905, 2.736649997325, 2.950699962027, SiO 3 3.216824835357, 3.447425202424, 3.592249782656, 3.665849809652, SiO @@ -3573,7 +3610,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.597474838842, 4.805200277957, 4.951475118795, 5.109574722662, SiO 8 5.256449879563, 5.406500046464, 5.639850320168, 5.821124934229, SiO 9 5.932074961750, 6.000000000000, 13*0.0D+00/ SiO - DATA Q_SiO/ 40422 + DATA Q_SiO/ 61023 1 9.97280236D-01, 1.07251908D+00, 1.19014712D+00, 1.51919858D+00, SiO 2 2.27095061D+00, 2.49264010D+00, 2.73709765D+00, 2.99912428D+00, SiO 3 3.38537695D+00, 3.76965231D+00, 4.02995902D+00, 4.16727165D+00, SiO @@ -3582,8 +3619,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.96886441D+00, 6.33766105D+00, 6.66214872D+00, 7.01720514D+00, SiO 7 7.33809510D+00, 7.91746326D+00, 8.24737268D+00, 8.55085575D+00, SiO 8 8.79589968D+00, 9.01927368D+00, 9.32890162D+00, 9.54794718D+00, SiO - 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00/ SiO - DATA TQ_PO/ 40422 + 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00, 10.976 / SiO + DATA TQ_PO/ 61023 1 1.000000000000, 1.065425067017, 1.167000000246, 1.436949996087, PO 2 1.755750128295, 2.112775139716, 2.295025075054, 2.456350217502, PO 3 2.700925007983, 2.842199783502, 3.016650059254, 3.191149814240, PO @@ -3593,7 +3630,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.589049945594, 4.669900064546, 4.836724745958, 5.094850238654, PO 8 5.365449866407, 5.618050214373, 5.840150110773, 5.937949920144, PO 9 6.000000000000, 14*0.0D+00/ PO - DATA Q_PO/ 40422 + DATA Q_PO/ 61023 1 1.64056222D+00, 1.69768062D+00, 1.78855620D+00, 2.03959790D+00, PO 2 2.34694711D+00, 2.69811236D+00, 2.87891486D+00, 3.04030041D+00, PO 3 3.29683226D+00, 3.46118639D+00, 3.68903288D+00, 3.94649275D+00, PO @@ -3602,8 +3639,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.04292013D+00, 6.52521641D+00, 6.75772069D+00, 6.99182216D+00, PO 7 7.21975426D+00, 7.43229833D+00, 7.81317998D+00, 8.28209661D+00, PO 8 8.67462900D+00, 8.99133634D+00, 9.24757812D+00, 9.35606683D+00, PO - 9 9.42384271D+00, 14*0.0D+00/ PO - DATA TQ_SO/ 40422 + 9 9.42384271D+00, 14*0.0D+00, 18.080 / PO + DATA TQ_SO/ 61023 1 1.000000000000, 1.074049980635, 1.188650020735, 1.516649890251, SO 2 2.155274807073, 2.302249824860, 2.444049837458, 2.664924974877, SO 3 2.806225095314, 2.963049744924, 3.191124808797, 3.456525259320, SO @@ -3613,7 +3650,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.788700183603, 5.028175036355, 5.315924769123, 5.536150084510, SO 8 5.744899913514, 5.898974803017, 5.960799909000, 6.000000000000, SO 9 15*0.0D+00/ SO - DATA Q_SO/ 40422 + DATA Q_SO/ 61023 1 1.47805808D+00, 1.54975092D+00, 1.66141572D+00, 1.98428754D+00, SO 2 2.61955398D+00, 2.76642534D+00, 2.90920988D+00, 3.14178827D+00, SO 3 3.30575015D+00, 3.50855017D+00, 3.84686630D+00, 4.30954924D+00, SO @@ -3622,8 +3659,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.69413671D+00, 6.91342525D+00, 7.13193991D+00, 7.33751565D+00, SO 7 7.72167650D+00, 8.17698927D+00, 8.62463681D+00, 8.92055713D+00, SO 8 9.17646603D+00, 9.35450263D+00, 9.42396551D+00, 9.46751242D+00, SO - 9 15*0.0D+00/ SO - DATA TQ_ClO/ 40422 + 9 15*0.0D+00, 12.853 / SO + DATA TQ_ClO/ 61023 1 1.000000000000, 1.038999927855, 1.099824906939, 1.258900189357, ClO 2 1.693875151017, 1.873524951924, 2.081550260750, 2.237500178502, ClO 3 2.440224632064, 2.661125092662, 2.836049854168, 3.113550018859, ClO @@ -3633,7 +3670,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.840025170797, 5.005949949463, 5.154749785552, 5.303199917444, ClO 8 5.441124805871, 5.812325026325, 5.925550094168, 6.000000000000, ClO 9 15*0.0D+00/ ClO - DATA Q_ClO/ 40422 + DATA Q_ClO/ 61023 1 1.40146759D+00, 1.43612120D+00, 1.49088724D+00, 1.63755629D+00, ClO 2 2.05476168D+00, 2.23184193D+00, 2.44607985D+00, 2.62123144D+00, ClO 3 2.87394354D+00, 3.18209937D+00, 3.45091990D+00, 3.92035120D+00, ClO @@ -3642,8 +3679,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.77517124D+00, 6.94882306D+00, 7.32911235D+00, 7.50455151D+00, ClO 7 7.67862019D+00, 7.98577074D+00, 8.24518985D+00, 8.48525339D+00, ClO 8 8.69117169D+00, 9.17820835D+00, 9.31251091D+00, 9.39827431D+00, ClO - 9 15*0.0D+00/ ClO - DATA TQ_KO/ 40422 + 9 15*0.0D+00, 7.643 / ClO + DATA TQ_KO/ 61023 1 1.000000000000, 1.096849841363, 1.249700010053, 1.643974964792, KO 2 1.774475083322, 1.908274796066, 2.128349738477, 2.208375320227, KO 3 2.300950039129, 2.424225042501, 2.557499895834, 2.684750354654, KO @@ -3652,7 +3689,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.424250023205, 4.591474909031, 4.758349879757, 5.042424569612, KO 7 5.355324602865, 5.596425032846, 5.783700063154, 5.918974861018, KO 8 6.000000000000, 18*0.0D+00/ KO - DATA Q_KO/ 40422 + DATA Q_KO/ 61023 1 1.36156736D+00, 1.45580904D+00, 1.60556610D+00, 1.99547969D+00, KO 2 2.12534535D+00, 2.25997677D+00, 2.50006632D+00, 2.60114899D+00, KO 3 2.73157776D+00, 2.92825136D+00, 3.16515848D+00, 3.40675201D+00, KO @@ -3660,8 +3697,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.60981399D+00, 5.87067646D+00, 6.13083452D+00, 6.49692240D+00, KO 6 6.84500706D+00, 7.12368175D+00, 7.37615082D+00, 7.75693338D+00, KO 7 8.12771380D+00, 8.39302450D+00, 8.59189566D+00, 8.73296773D+00, KO - 8 8.81670200D+00, 18*0.0D+00/ KO - DATA TQ_CaO/ 40422 + 8 8.81670200D+00, 18*0.0D+00, 21.564 / KO + DATA TQ_CaO/ 61023 1 1.000000000000, 1.182374879217, 1.491149802062, 1.844674860541, CaO 2 2.080975139510, 2.199574862643, 2.318599931704, 2.463599854591, CaO 3 2.621300155605, 2.834300142968, 3.071975108794, 3.149524686205, CaO @@ -3671,7 +3708,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.527300113204, 4.896750162878, 5.088949927171, 5.288950134588, CaO 8 5.584575106276, 5.817775082947, 5.929925283599, 6.000000000000, CaO 9 15*0.0D+00/ CaO - DATA Q_CaO/ 40422 + DATA Q_CaO/ 61023 1 1.20339706D+00, 1.38258563D+00, 1.68825837D+00, 2.04011777D+00, CaO 2 2.27593990D+00, 2.39489033D+00, 2.51612597D+00, 2.67040051D+00, CaO 3 2.85350242D+00, 3.13616264D+00, 3.50154372D+00, 3.63166108D+00, CaO @@ -3680,8 +3717,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.06174425D+00, 6.45441462D+00, 6.81542060D+00, 7.14157714D+00, CaO 7 7.42933918D+00, 8.08586050D+00, 8.36073535D+00, 8.61740074D+00, CaO 8 8.96264781D+00, 9.21772999D+00, 9.33700889D+00, 9.41071411D+00, CaO - 9 15*0.0D+00/ CaO - DATA TQ_ScO/ 40422 + 9 15*0.0D+00, 17.596 / CaO + DATA TQ_ScO/ 61023 1 1.000000000000, 1.129650111809, 1.340900177105, 1.927024854596, ScO 2 2.124200130108, 2.313899764918, 2.452750285745, 2.593649985915, ScO 3 2.780224773572, 2.937025066423, 3.095175239386, 3.285049870277, ScO @@ -3690,7 +3727,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.451950222247, 4.539425075094, 4.713724888522, 5.013374994606, ScO 7 5.164150097811, 5.318100006355, 5.593875017946, 5.840375072995, ScO 8 5.937999911876, 6.000000000000, 17*0.0D+00/ ScO - DATA Q_ScO/ 40422 + DATA Q_ScO/ 61023 1 1.44465572D+00, 1.57154732D+00, 1.77975354D+00, 2.36235637D+00, ScO 2 2.55915096D+00, 2.74920066D+00, 2.89089422D+00, 3.04171898D+00, ScO 3 3.26233340D+00, 3.47235156D+00, 3.70802939D+00, 4.01935035D+00, ScO @@ -3698,8 +3735,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.47256513D+00, 5.81606952D+00, 6.25232099D+00, 6.71283808D+00, ScO 6 6.96235066D+00, 7.18965069D+00, 7.57947454D+00, 8.09023072D+00, ScO 7 8.29853072D+00, 8.49276752D+00, 8.81421690D+00, 9.08500902D+00, ScO - 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00/ ScO - DATA TQ_TiO/ 40422 + 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00, 12.208 / ScO + DATA TQ_TiO/ 61023 1 1.000000000000, 1.042950030482, 1.113450038466, 1.220049800596, TiO 2 1.360650148598, 1.539924973652, 1.719299905105, 1.957699973408, TiO 3 2.156149996922, 2.330500035750, 2.519325317172, 2.728474800479, TiO @@ -3709,7 +3746,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.584850042644, 4.742075209873, 5.045000072334, 5.190174626431, TiO 8 5.341174946126, 5.608774877212, 5.858499904474, 5.944524771961, TiO 9 6.000000000000, 14*0.0D+00/ TiO - DATA Q_TiO/ 40422 + DATA Q_TiO/ 61023 1 1.50826432D+00, 1.54449645D+00, 1.60526951D+00, 1.69985773D+00, TiO 2 1.82926312D+00, 2.00460484D+00, 2.19905974D+00, 2.49315426D+00, TiO 3 2.76082755D+00, 3.00164062D+00, 3.26218295D+00, 3.55782121D+00, TiO @@ -3718,8 +3755,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 5.97434017D+00, 6.31952864D+00, 6.77510589D+00, 7.22110337D+00, TiO 7 7.64997276D+00, 7.99091437D+00, 8.49840844D+00, 8.69612840D+00, TiO 8 8.88454298D+00, 9.19400766D+00, 9.46707108D+00, 9.55886716D+00, TiO - 9 9.61758064D+00, 14*0.0D+00/ TiO - DATA TQ_VO/ 40422 + 9 9.61758064D+00, 14*0.0D+00, 10.613 / TiO + DATA TQ_VO/ 61023 1 1.000000000000, 1.119974880812, 1.304424801686, 1.973124872821, VO 2 2.278599979348, 2.454649979325, 2.728274832259, 2.904499822290, VO 3 3.080625069869, 3.260900074100, 3.429975288063, 3.549900175238, VO @@ -3728,7 +3765,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.552174828566, 4.725825247081, 5.025349698454, 5.173199811995, VO 7 5.327325307197, 5.597549870952, 5.830174971544, 5.934450295180, VO 8 6.000000000000, 18*0.0D+00/ VO - DATA Q_VO/ 40422 + DATA Q_VO/ 61023 1 1.71791219D+00, 1.83513044D+00, 2.01659074D+00, 2.68093746D+00, VO 2 2.98613884D+00, 3.16467052D+00, 3.46629423D+00, 3.69184360D+00, VO 3 3.94713121D+00, 4.23715257D+00, 4.53242169D+00, 4.75699832D+00, VO @@ -3736,8 +3773,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.09516402D+00, 6.53961960D+00, 6.90072174D+00, 7.12363917D+00, VO 6 7.33825082D+00, 7.71212999D+00, 8.21778186D+00, 8.42364271D+00, VO 7 8.62027006D+00, 8.93828403D+00, 9.19565519D+00, 9.30778752D+00, VO - 8 9.37748508D+00, 18*0.0D+00/ VO - DATA TQ_CrO/ 40422 + 8 9.37748508D+00, 18*0.0D+00, 12.501 / VO + DATA TQ_CrO/ 61023 1 1.000000000000, 1.062875016278, 1.160199847007, 1.424425167635, CrO 2 1.978124960474, 2.144400321411, 2.303700032473, 2.630175075709, CrO 3 2.767324946974, 2.907850196423, 3.380899963120, 3.567900038744, CrO @@ -3745,15 +3782,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.170824945718, 4.254500023544, 4.426025013043, 4.600325344296, CrO 6 4.922124713222, 5.252949667100, 5.566774963705, 5.876049821357, CrO 7 6.000000000000, 22*0.0D+00/ CrO - DATA Q_CrO/ 40422 + DATA Q_CrO/ 61023 1 2.16236175D+00, 2.21954702D+00, 2.30951712D+00, 2.56033529D+00, CrO 2 3.10243728D+00, 3.26732464D+00, 3.42641673D+00, 3.77382521D+00, CrO 3 3.94099638D+00, 4.13088008D+00, 4.90139050D+00, 5.25226930D+00, CrO 4 5.61311824D+00, 5.83248156D+00, 6.07031783D+00, 6.45316872D+00, CrO 5 6.64240443D+00, 6.84126538D+00, 7.21305020D+00, 7.53928045D+00, CrO 6 8.03412313D+00, 8.45297174D+00, 8.80723558D+00, 9.13611272D+00, CrO - 7 9.26476587D+00, 22*0.0D+00/ CrO - DATA TQ_MnO/ 40422 + 7 9.26476587D+00, 22*0.0D+00, 8.869 / CrO + DATA TQ_MnO/ 61023 1 1.000000000000, 1.127425049714, 1.337650091259, 1.930249830940, MnO 2 2.101150194145, 2.269000246388, 2.600200340447, 2.739199905062, MnO 3 2.884875193533, 3.082375419637, 3.390700234584, 3.600450307489, MnO @@ -3761,15 +3798,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.311200207368, 4.476750087107, 4.644500338225, 4.958425315569, MnO 6 5.121450204746, 5.284574913464, 5.580174976159, 5.854624590672, MnO 7 6.000000000000, 22*0.0D+00/ MnO - DATA Q_MnO/ 40422 + DATA Q_MnO/ 61023 1 1.99075121D+00, 2.11586383D+00, 2.32348964D+00, 2.91298603D+00, MnO 2 3.08357361D+00, 3.25186200D+00, 3.60435916D+00, 3.77347681D+00, MnO 3 3.97006766D+00, 4.26822535D+00, 4.79394837D+00, 5.18375094D+00, MnO 4 5.58576480D+00, 5.80968675D+00, 6.05456374D+00, 6.38213512D+00, MnO 5 6.75198449D+00, 7.09959294D+00, 7.40905691D+00, 7.89160283D+00, MnO 6 8.10698280D+00, 8.30673692D+00, 8.64257713D+00, 8.93656318D+00, MnO - 7 9.08827306D+00, 22*0.0D+00/ MnO - DATA TQ_FeO/ 40422 + 7 9.08827306D+00, 22*0.0D+00, 9.607 / MnO + DATA TQ_FeO/ 61023 1 1.000000000000, 1.061174979118, 1.156449964426, 1.407074850158, FeO 2 1.687899997409, 2.083475300929, 2.220600150010, 2.355774702899, FeO 3 2.674175007809, 2.818724917452, 2.989699815791, 3.151624967747, FeO @@ -3777,15 +3814,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.041149766931, 4.151174868279, 4.323899982989, 4.454899941391, FeO 6 4.591549897115, 4.721450025086, 5.004550007991, 5.291124761899, FeO 7 5.737300162847, 5.896050277901, 6.000000000000, 20*0.0D+00/ FeO - DATA Q_FeO/ 40422 + DATA Q_FeO/ 61023 1 2.21884174D+00, 2.27091586D+00, 2.35426135D+00, 2.58334537D+00, FeO 2 2.85089872D+00, 3.23769581D+00, 3.37331381D+00, 3.50818532D+00, FeO 3 3.84757294D+00, 4.02441535D+00, 4.25935436D+00, 4.50925035D+00, FeO 4 4.75460973D+00, 5.29734058D+00, 5.65856013D+00, 6.02189631D+00, FeO 5 6.29526032D+00, 6.55568841D+00, 6.96862794D+00, 7.27017975D+00, FeO 6 7.56211443D+00, 7.81427972D+00, 8.28671262D+00, 8.68887733D+00, FeO - 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00/ FeO - DATA TQ_NiO/ 40422 + 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00, FeO + 8 12.314 / FeO + DATA TQ_NiO/ 61023 1 1.000000000000, 1.121474925727, 1.313100007342, 1.831974978303, NiO 2 1.999599991248, 2.150774790145, 2.405699872974, 2.555925148626, NiO 3 2.704375037668, 2.836249822176, 3.126949673514, 3.314099742413, NiO @@ -3794,7 +3832,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.513525030118, 4.697575203680, 5.066474902202, 5.312924922762, NiO 7 5.591674862704, 5.816900000324, 5.929625220338, 6.000000000000, NiO 8 19*0.0D+00/ NiO - DATA Q_NiO/ 40422 + DATA Q_NiO/ 61023 1 1.15859676D+00, 1.27755048D+00, 1.46639216D+00, 1.98177420D+00, NiO 2 2.14897473D+00, 2.30062145D+00, 2.56802269D+00, 2.74327820D+00, NiO 3 2.93596388D+00, 3.12449416D+00, 3.59096667D+00, 3.91964233D+00, NiO @@ -3802,8 +3840,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.10285571D+00, 5.36175129D+00, 5.71026632D+00, 6.10544162D+00, NiO 6 6.55091631D+00, 6.91332002D+00, 7.50644201D+00, 7.83269821D+00, NiO 7 8.16275634D+00, 8.41150441D+00, 8.53220486D+00, 8.60661748D+00, NiO - 8 19*0.0D+00/ NiO - DATA TQ_CuO/ 40422 + 8 19*0.0D+00, 8.154 / NiO + DATA TQ_CuO/ 61023 1 1.000000000000, 1.098924889561, 1.254300106443, 1.660099835501, CuO 2 1.875024983839, 2.018675180421, 2.165049932030, 2.371625228834, CuO 3 2.571825091436, 2.887374841600, 3.183350066954, 3.442375104924, CuO @@ -3811,15 +3849,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.240299856738, 4.390100340460, 4.527800103925, 4.898374879723, CuO 6 5.062275028147, 5.227674949467, 5.551000013373, 5.773849808709, CuO 7 5.914874975035, 6.000000000000, 21*0.0D+00/ CuO - DATA Q_CuO/ 40422 + DATA Q_CuO/ 61023 1 1.83498702D+00, 1.92651544D+00, 2.07317060D+00, 2.46673011D+00, CuO 2 2.68065764D+00, 2.83038702D+00, 2.99480308D+00, 3.25491908D+00, CuO 3 3.54111673D+00, 4.05567507D+00, 4.59505677D+00, 5.10350061D+00, CuO 4 5.60827444D+00, 5.89321565D+00, 6.18304140D+00, 6.64837626D+00, CuO 5 6.98995620D+00, 7.32269787D+00, 7.58935406D+00, 8.15529119D+00, CuO 6 8.36294101D+00, 8.55945384D+00, 8.92137904D+00, 9.15995388D+00, CuO - 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00/ CuO - DATA TQ_GaO/ 40422 + 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00, 5.496 / CuO + DATA TQ_GaO/ 61023 1 1.000000000000, 1.122499956619, 1.319000142919, 1.915299969999, GaO 2 2.059625348884, 2.214199978972, 2.354274656973, 2.573000153017, GaO 3 2.716624891849, 2.866925170565, 3.287050279910, 3.485924848219, GaO @@ -3827,15 +3865,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.409799888661, 4.576975215161, 4.697325179030, 4.816224854656, GaO 6 4.945774871576, 5.071600035725, 5.300200143337, 5.412025289344, GaO 7 5.532200197889, 5.771275229158, 6.000000000000, 20*0.0D+00/ GaO - DATA Q_GaO/ 40422 + DATA Q_GaO/ 61023 1 1.52143640D+00, 1.64174596D+00, 1.83580737D+00, 2.42899288D+00, GaO 2 2.57308493D+00, 2.72802566D+00, 2.87102950D+00, 3.11076567D+00, GaO 3 3.28784099D+00, 3.49415083D+00, 4.17704924D+00, 4.54351875D+00, GaO 4 4.97375056D+00, 5.25005864D+00, 5.60453650D+00, 5.85724058D+00, GaO 5 6.51754464D+00, 6.87717845D+00, 7.12304241D+00, 7.34711872D+00, GaO 6 7.56393288D+00, 7.74658410D+00, 8.02433723D+00, 8.14515450D+00, GaO - 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00/ GaO - DATA TQ_GeO/ 40422 + 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00, GaO + 8 20.454 / GaO + DATA TQ_GeO/ 61023 1 1.000000000000, 1.143699952420, 1.370399892840, 2.008899997957, GeO 2 2.191024809147, 2.352424971616, 2.608449916278, 2.762499797697, GeO 3 2.976375153281, 3.183100011447, 3.399374725739, 3.585349985315, GeO @@ -3844,7 +3883,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.468349926326, 4.559450292231, 4.752199641784, 4.873975183042, GeO 7 5.021300240322, 5.165499874991, 5.315074588878, 5.592574736407, GeO 8 5.845300224223, 5.939249705183, 6.000000000000, 16*0.0D+00/ GeO - DATA Q_GeO/ 40422 + DATA Q_GeO/ 61023 1 1.16714214D+00, 1.30799445D+00, 1.53175241D+00, 2.16703477D+00, GeO 2 2.34893647D+00, 2.51101923D+00, 2.78015210D+00, 2.96084425D+00, GeO 3 3.24763920D+00, 3.56573056D+00, 3.93498477D+00, 4.27669405D+00, GeO @@ -3852,8 +3891,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.41260363D+00, 6.02177650D+00, 6.29007607D+00, 6.56325134D+00, GeO 6 6.84878264D+00, 7.10981496D+00, 7.57523335D+00, 7.81944722D+00, GeO 7 8.07658642D+00, 8.29811340D+00, 8.50534412D+00, 8.85010348D+00, GeO - 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00/ GeO - DATA TQ_AsO/ 40422 + 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00, GeO + 9 14.113 / GeO + DATA TQ_AsO/ 61023 1 1.000000000000, 1.064050038490, 1.163374932288, 1.436949996087, AsO 2 1.973174873669, 2.144975436765, 2.314949579249, 2.419925075656, AsO 3 2.567325076241, 2.683024995217, 2.790449899823, 2.893975241593, AsO @@ -3863,7 +3903,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.500025005960, 4.580475029320, 4.743325160498, 4.887424818941, AsO 8 5.036375150544, 5.184575321526, 5.323375086974, 5.592124784955, AsO 9 5.823225096647, 5.931675026842, 6.000000000000, 12*0.0D+00/ AsO - DATA Q_AsO/ 40422 + DATA Q_AsO/ 61023 1 1.49887475D+00, 1.55749271D+00, 1.64981158D+00, 1.91059961D+00, AsO 2 2.43651299D+00, 2.60700817D+00, 2.77699807D+00, 2.88464472D+00, AsO 3 3.04636152D+00, 3.18917240D+00, 3.33869052D+00, 3.49899018D+00, AsO @@ -3872,8 +3912,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.16886469D+00, 6.60342962D+00, 6.82553449D+00, 7.05700414D+00, AsO 7 7.28510958D+00, 7.50057988D+00, 7.87935515D+00, 8.16021258D+00, AsO 8 8.41050099D+00, 8.63076737D+00, 8.81883915D+00, 9.15033126D+00, AsO - 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00/ AsO - DATA TQ_SeO/ 40422 + 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00, AsO + A 8.324 / AsO + DATA TQ_SeO/ 61023 1 1.000000000000, 1.153075167618, 1.435124936136, 1.635800107932, SeO 2 1.854875001054, 1.999599991248, 2.212574619359, 2.382149765162, SeO 3 2.705149964626, 2.843274893592, 2.989324878074, 3.216874826793, SeO @@ -3882,7 +3923,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.725325334147, 5.028150040370, 5.170275017626, 5.318474945885, SeO 7 5.591999806552, 5.826300077864, 5.932699933881, 6.000000000000, SeO 8 19*0.0D+00/ SeO - DATA Q_SeO/ 40422 + DATA Q_SeO/ 61023 1 1.66241815D+00, 1.81261808D+00, 2.09149940D+00, 2.29250047D+00, SeO 2 2.52389074D+00, 2.69071100D+00, 2.95502304D+00, 3.17247331D+00, SeO 3 3.60133921D+00, 3.80037394D+00, 4.02566031D+00, 4.40825538D+00, SeO @@ -3890,8 +3931,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.34913895D+00, 6.84454928D+00, 7.22781296D+00, 7.63320532D+00, SeO 6 7.94993117D+00, 8.46808762D+00, 8.67174637D+00, 8.86688509D+00, SeO 7 9.19650231D+00, 9.45893409D+00, 9.57416208D+00, 9.64608825D+00, SeO - 8 19*0.0D+00/ SeO - DATA TQ_BrO/ 40422 + 8 19*0.0D+00, 7.384 / SeO + DATA TQ_BrO/ 61023 1 1.000000000000, 1.049200158335, 1.125975025699, 1.326824856618, BrO 2 1.607475058280, 1.907024864432, 2.073949988533, 2.241825162778, BrO 3 2.370850066254, 2.492000204621, 2.581350204831, 2.675775054909, BrO @@ -3900,7 +3941,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.275399710433, 4.404224861168, 4.535574961974, 4.687774966163, BrO 7 4.925875053433, 5.083225341508, 5.256749830114, 5.569924708531, BrO 8 5.782275210194, 5.918024651680, 6.000000000000, 16*0.0D+00/ BrO - DATA Q_BrO/ 40422 + DATA Q_BrO/ 61023 1 1.84824797D+00, 1.89368612D+00, 1.96537038D+00, 2.15644783D+00, BrO 2 2.42918022D+00, 2.72442723D+00, 2.89006966D+00, 3.05828667D+00, BrO 3 3.19240696D+00, 3.32880139D+00, 3.44028109D+00, 3.57098493D+00, BrO @@ -3908,8 +3949,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.49818350D+00, 5.85296225D+00, 6.09066792D+00, 6.31239024D+00, BrO 6 6.82944067D+00, 7.09476422D+00, 7.34011526D+00, 7.59221604D+00, BrO 7 7.93170203D+00, 8.13168740D+00, 8.33854840D+00, 8.68941909D+00, BrO - 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00/ BrO - DATA TQ_RbO/ 40422 + 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00, BrO + 9 16.127 / BrO + DATA TQ_RbO/ 61023 1 1.000000000000, 1.120899908398, 1.317400111553, 1.733900113336, RbO 2 1.898125043653, 2.050975029915, 2.168799816535, 2.295125058569, RbO 3 2.418374718770, 2.513925104493, 2.607850021684, 2.728249836232, RbO @@ -3918,7 +3960,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.568224984237, 4.733724870086, 5.016125144346, 5.328875113589, RbO 7 5.582175389997, 5.786275114771, 5.919374949160, 6.000000000000, RbO 8 19*0.0D+00/ RbO - DATA Q_RbO/ 40422 + DATA Q_RbO/ 61023 1 1.51854618D+00, 1.63726175D+00, 1.83128810D+00, 2.24512937D+00, RbO 2 2.40901477D+00, 2.56354422D+00, 2.68830418D+00, 2.83630253D+00, RbO 3 3.00526110D+00, 3.15730999D+00, 3.32437728D+00, 3.55886107D+00, RbO @@ -3926,8 +3968,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.85479913D+00, 6.31280386D+00, 6.64885173D+00, 6.97897682D+00, RbO 6 7.25656954D+00, 7.50853333D+00, 7.88907382D+00, 8.26098314D+00, RbO 7 8.53997555D+00, 8.75642891D+00, 8.89500245D+00, 8.97822167D+00, RbO - 8 19*0.0D+00/ RbO - DATA TQ_SrO/ 40422 + 8 19*0.0D+00, 16.299 / RbO + DATA TQ_SrO/ 61023 1 1.000000000000, 1.175200159617, 1.445650195999, 1.805049837136, SrO 2 2.063399845540, 2.244624942686, 2.434500301083, 2.602349979310, SrO 3 2.826050029422, 3.060375374008, 3.152300119066, 3.250374939716, SrO @@ -3937,7 +3979,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.537550379249, 4.688099911527, 4.874175148390, 5.037250335973, SrO 8 5.203575180484, 5.531875127258, 5.863350045807, 5.945049703590, SrO 9 6.000000000000, 14*0.0D+00/ SrO - DATA Q_SrO/ 40422 + DATA Q_SrO/ 61023 1 1.32157763D+00, 1.49445164D+00, 1.76275009D+00, 2.12080217D+00, SrO 2 2.37890130D+00, 2.56210609D+00, 2.76444288D+00, 2.96319056D+00, SrO 3 3.26872290D+00, 3.63878186D+00, 3.79652534D+00, 3.97395988D+00, SrO @@ -3946,8 +3988,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.28436141D+00, 6.72792107D+00, 7.13415827D+00, 7.44417453D+00, SrO 7 7.72058285D+00, 8.01939970D+00, 8.33630424D+00, 8.57925193D+00, SrO 8 8.80333645D+00, 9.20052715D+00, 9.56669561D+00, 9.65377534D+00, SrO - 9 9.71184139D+00, 14*0.0D+00/ SrO - DATA TQ_YO/ 40422 + 9 9.71184139D+00, 14*0.0D+00, 9.179 / SrO + DATA TQ_YO/ 61023 1 1.000000000000, 1.109850136049, 1.280725102894, 1.876675027003, YO 2 2.212724652554, 2.387549817258, 2.659050013991, 2.836524778186, YO 3 3.022275093619, 3.253049699364, 3.462324656081, 3.558700136529, YO @@ -3956,7 +3998,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.587624648911, 4.748000332861, 5.057399889960, 5.201875225972, YO 7 5.354874554310, 5.619000058054, 5.868625118842, 6.000000000000, YO 8 19*0.0D+00/ YO - DATA Q_YO/ 40422 + DATA Q_YO/ 61023 1 1.56319691D+00, 1.67124235D+00, 1.84008332D+00, 2.43294781D+00, YO 2 2.76876574D+00, 2.94613243D+00, 3.24539972D+00, 3.47236263D+00, YO 3 3.74208703D+00, 4.11853392D+00, 4.49157641D+00, 4.67246919D+00, YO @@ -3964,8 +4006,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.05849824D+00, 6.55698734D+00, 6.90205649D+00, 7.11656281D+00, YO 6 7.31853237D+00, 7.66654063D+00, 8.17249522D+00, 8.36149815D+00, YO 7 8.54534774D+00, 8.84291624D+00, 9.11235730D+00, 9.25118465D+00, YO - 8 19*0.0D+00/ YO - DATA TQ_ZrO/ 40422 + 8 19*0.0D+00, 11.684 / YO + DATA TQ_ZrO/ 61023 1 1.000000000000, 1.124099990495, 1.315400075032, 1.908774806244, ZrO 2 2.120349955672, 2.308850180822, 2.456525255694, 2.609749687899, ZrO 3 2.736324926432, 2.815149626996, 2.884125036914, 3.051549931146, ZrO @@ -3975,7 +4017,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.803074897604, 4.904999731278, 5.119175024529, 5.241650124386, ZrO 8 5.370549994880, 5.627799633246, 5.882474710127, 6.000000000000, ZrO 9 15*0.0D+00/ ZrO - DATA Q_ZrO/ 40422 + DATA Q_ZrO/ 61023 1 1.22604009D+00, 1.34795383D+00, 1.53690569D+00, 2.12717860D+00, ZrO 2 2.33841030D+00, 2.52770689D+00, 2.68272045D+00, 2.87007714D+00, ZrO 3 3.06772635D+00, 3.21579005D+00, 3.35987619D+00, 3.74737338D+00, ZrO @@ -3984,8 +4026,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.77768738D+00, 7.63054385D+00, 7.91957237D+00, 8.19259620D+00, ZrO 7 8.41696460D+00, 8.61295775D+00, 8.95917507D+00, 9.12885937D+00, ZrO 8 9.29349592D+00, 9.59687308D+00, 9.87899171D+00, 1.00053875D+01, ZrO - 9 15*0.0D+00/ ZrO - DATA TQ_NbO/ 40422 + 9 15*0.0D+00, 13.756 / ZrO + DATA TQ_NbO/ 61023 1 1.000000000000, 1.116524811664, 1.295350100229, 1.956624949588, NbO 2 2.263950113417, 2.443824876086, 2.722174914428, 2.899899623623, NbO 3 3.084200180300, 3.301599921149, 3.486149894708, 3.636299994888, NbO @@ -3993,15 +4035,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.500724887478, 4.664150098845, 4.830124972281, 4.987800133621, NbO 6 5.130200092495, 5.272799977344, 5.416224756787, 5.660174887688, NbO 7 5.904474822908, 6.000000000000, 21*0.0D+00/ NbO - DATA Q_NbO/ 40422 + DATA Q_NbO/ 61023 1 1.81854594D+00, 1.93295230D+00, 2.10945903D+00, 2.76722397D+00, NbO 2 3.07431224D+00, 3.25660861D+00, 3.56341833D+00, 3.79120886D+00, NbO 3 4.05924830D+00, 4.41308285D+00, 4.73972127D+00, 5.02288379D+00, NbO 4 5.35440129D+00, 5.69524699D+00, 6.06319147D+00, 6.39800093D+00, NbO 5 7.20266672D+00, 7.61608629D+00, 7.97741156D+00, 8.26548398D+00, NbO 6 8.48748057D+00, 8.68339156D+00, 8.86272996D+00, 9.14471825D+00, NbO - 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00/ NbO - DATA TQ_InO/ 40422 + 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00, 19.416 / NbO + DATA TQ_InO/ 61023 1 1.000000000000, 1.118999862801, 1.310899968895, 1.881275162646, InO 2 2.027875097271, 2.181700021223, 2.318674919861, 2.539150105126, InO 3 2.686025241491, 2.836774738196, 3.390100340117, 3.627724621950, InO @@ -4009,15 +4051,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.377749639875, 4.537300343164, 4.686850122042, 5.006274897917, InO 6 5.315074588878, 5.594075061260, 5.839925120518, 5.937350019404, InO 7 6.000000000000, 22*0.0D+00/ InO - DATA Q_InO/ 40422 + DATA Q_InO/ 61023 1 1.51657272D+00, 1.63340801D+00, 1.82285823D+00, 2.39001497D+00, InO 2 2.53631193D+00, 2.69045247D+00, 2.83025800D+00, 3.07190404D+00, InO 3 3.25329239D+00, 3.46073048D+00, 4.38310858D+00, 4.83259042D+00, InO 4 5.28413793D+00, 5.52678753D+00, 5.76919187D+00, 6.16732533D+00, InO 5 6.47916014D+00, 6.81354226D+00, 7.09393419D+00, 7.59779046D+00, InO 6 8.00006714D+00, 8.32330803D+00, 8.59070532D+00, 8.69385203D+00, InO - 7 8.75956438D+00, 22*0.0D+00/ InO - DATA TQ_SnO/ 40422 + 7 8.75956438D+00, 22*0.0D+00, 9.542 / InO + DATA TQ_SnO/ 61023 1 1.000000000000, 1.140924893645, 1.365224787607, 1.947000223017, SnO 2 2.119949889450, 2.275374705483, 2.523624847403, 2.675550092205, SnO 3 2.867575276120, 3.042974664916, 3.296924756699, 3.525424701948, SnO @@ -4027,7 +4069,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.875224966635, 5.030149775230, 5.172274706810, 5.318849885416, SnO 8 5.590500065716, 5.822975137035, 5.931550047183, 6.000000000000, SnO 9 15*0.0D+00/ SnO - DATA Q_SnO/ 40422 + DATA Q_SnO/ 61023 1 1.29962482D+00, 1.43850161D+00, 1.66065522D+00, 2.24016151D+00, SnO 2 2.41295663D+00, 2.56914445D+00, 2.83020426D+00, 3.00800775D+00, SnO 3 3.26267213D+00, 3.52599349D+00, 3.95220733D+00, 4.37153161D+00, SnO @@ -4036,8 +4078,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.63414212D+00, 6.87765679D+00, 7.10625886D+00, 7.51030402D+00, SnO 7 7.75099853D+00, 8.00719768D+00, 8.21578360D+00, 8.41237472D+00, SnO 8 8.74414910D+00, 9.00683297D+00, 9.12514866D+00, 9.19866560D+00, SnO - 9 15*0.0D+00/ SnO - DATA TQ_SbO/ 40422 + 9 15*0.0D+00, 19.395 / SnO + DATA TQ_SbO/ 61023 1 1.000000000000, 1.056024849923, 1.143374944274, 1.371299919764, SbO 2 1.961750088945, 2.194399811038, 2.394450335718, 2.673399842886, SbO 3 2.831575264522, 2.961749750815, 3.070149725981, 3.175975024655, SbO @@ -4047,7 +4089,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.695624825689, 5.004975095016, 5.155224792661, 5.306075126996, SbO 8 5.586799738107, 5.818349985407, 5.930225262800, 6.000000000000, SbO 9 15*0.0D+00/ SbO - DATA Q_SbO/ 40422 + DATA Q_SbO/ 61023 1 1.62006018D+00, 1.67252941D+00, 1.75516730D+00, 1.97443737D+00, SbO 2 2.55560736D+00, 2.78725380D+00, 2.99051563D+00, 3.30449315D+00, SbO 3 3.51427715D+00, 3.71114132D+00, 3.89389151D+00, 4.08843055D+00, SbO @@ -4056,8 +4098,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.85860712D+00, 7.08101615D+00, 7.33146369D+00, 7.54805091D+00, SbO 7 7.89046471D+00, 8.43789652D+00, 8.65495213D+00, 8.85402743D+00, SbO 8 9.19280154D+00, 9.45272629D+00, 9.57415098D+00, 9.64883755D+00, SbO - 9 15*0.0D+00/ SbO - DATA TQ_TeO/ 40422 + 9 15*0.0D+00, 16.199 / SbO + DATA TQ_TeO/ 61023 1 1.000000000000, 1.110450151481, 1.288349921747, 1.863600004460, TeO 2 2.001474753319, 2.145800309858, 2.313199888697, 2.485049684436, TeO 3 2.606974970463, 2.724625287302, 3.057074950915, 3.219325112152, TeO @@ -4067,7 +4109,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.868375168683, 5.056225098373, 5.198725026814, 5.342574740666, TeO 8 5.607600075460, 5.850300315180, 5.941749950653, 6.000000000000, TeO 9 15*0.0D+00/ TeO - DATA Q_TeO/ 40422 + DATA Q_TeO/ 61023 1 1.30014592D+00, 1.40893804D+00, 1.58491918D+00, 2.15744847D+00, TeO 2 2.29511390D+00, 2.43978233D+00, 2.61204428D+00, 2.80652007D+00, TeO 3 2.96475176D+00, 3.13675448D+00, 3.70823765D+00, 4.01624810D+00, TeO @@ -4076,8 +4118,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.55581439D+00, 6.76762164D+00, 7.07743947D+00, 7.34682698D+00, TeO 7 7.66375547D+00, 7.93554985D+00, 8.11776741D+00, 8.28928072D+00, TeO 8 8.58759791D+00, 8.84959402D+00, 8.94642967D+00, 9.00767001D+00, TeO - 9 15*0.0D+00/ TeO - DATA TQ_IO/ 40422 + 9 15*0.0D+00, 9.928 / TeO + DATA TQ_IO/ 61023 1 1.000000000000, 1.062875016278, 1.160149845637, 1.437100001014, IO 2 1.965550153444, 2.127824626307, 2.289300067703, 2.510600142168, IO 3 2.814724641276, 2.974400255514, 3.115074801571, 3.333375305431, IO @@ -4086,7 +4128,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.544575000703, 4.913275249244, 5.073100129949, 5.249600059172, IO 7 5.529724768748, 5.783525091772, 5.917349561062, 6.000000000000, IO 8 19*0.0D+00/ IO - DATA Q_IO/ 40422 + DATA Q_IO/ 61023 1 1.94207528D+00, 2.00118868D+00, 2.09361067D+00, 2.36143405D+00, IO 2 2.88277557D+00, 3.04448790D+00, 3.20814461D+00, 3.44878434D+00, IO 3 3.84713911D+00, 4.10199599D+00, 4.35794899D+00, 4.80550985D+00, IO @@ -4094,8 +4136,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.40750030D+00, 6.78174362D+00, 7.05426019D+00, 7.33995937D+00, IO 6 7.57614234D+00, 8.14125851D+00, 8.34355007D+00, 8.55227334D+00, IO 7 8.86518448D+00, 9.13678841D+00, 9.27696363D+00, 9.36274972D+00, IO - 8 19*0.0D+00/ IO - DATA TQ_BaO/ 40422 + 8 19*0.0D+00, 19.717 / IO + DATA TQ_BaO/ 61023 1 1.000000000000, 1.134950233312, 1.350049916685, 1.890899884725, BaO 2 2.054125112524, 2.202875290726, 2.434425285249, 2.586124852295, BaO 3 2.814874616134, 3.047249700524, 3.242700266415, 3.408075177230, BaO @@ -4105,7 +4147,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.613075107078, 4.767374943997, 4.922899739602, 5.089199982160, BaO 8 5.244499966417, 5.556575031850, 5.851900063779, 5.941374871477, BaO 9 6.000000000000, 14*0.0D+00/ BaO - DATA Q_BaO/ 40422 + DATA Q_BaO/ 61023 1 1.35449403D+00, 1.48771064D+00, 1.70096195D+00, 2.23983938D+00, BaO 2 2.40295382D+00, 2.55260249D+00, 2.79618146D+00, 2.97298043D+00, BaO 3 3.27888468D+00, 3.63919274D+00, 3.97438045D+00, 4.27635179D+00, BaO @@ -4114,8 +4156,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.33438219D+00, 6.62731649D+00, 6.94976648D+00, 7.24153130D+00, BaO 7 7.74238236D+00, 8.03975694D+00, 8.29503661D+00, 8.53430693D+00, BaO 8 8.73681951D+00, 9.10684364D+00, 9.43082403D+00, 9.52594827D+00, BaO - 9 9.58771970D+00, 14*0.0D+00/ BaO - DATA TQ_LaO/ 40422 + 9 9.58771970D+00, 14*0.0D+00, 30.656 / BaO + DATA TQ_LaO/ 61023 1 1.000000000000, 1.196900221673, 1.556324849603, 2.098149989687, LaO 2 2.228424796292, 2.350725264314, 2.657525259744, 2.881599844319, LaO 3 3.132274749699, 3.235999867532, 3.334650101436, 3.556200108644, LaO @@ -4124,7 +4166,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.931650033810, 5.089950147128, 5.232049970031, 5.375074995679, LaO 7 5.628699827512, 5.857999989548, 5.944624755317, 6.000000000000, LaO 8 19*0.0D+00/ LaO - DATA Q_LaO/ 40422 + DATA Q_LaO/ 61023 1 1.60397491D+00, 1.79820314D+00, 2.15502754D+00, 2.69555480D+00, LaO 2 2.82614469D+00, 2.95040334D+00, 3.29005848D+00, 3.58634465D+00, LaO 3 3.97308143D+00, 4.14879716D+00, 4.32531880D+00, 4.77171906D+00, LaO @@ -4132,8 +4174,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.96435574D+00, 7.42987631D+00, 7.81501327D+00, 8.17257951D+00, LaO 6 8.49862031D+00, 8.75741112D+00, 8.95930940D+00, 9.14391193D+00, LaO 7 9.44506986D+00, 9.70101599D+00, 9.79505722D+00, 9.85456637D+00, LaO - 8 19*0.0D+00/ LaO - DATA TQ_TbO/ 40422 + 8 19*0.0D+00, 10.751 / LaO + DATA TQ_TbO/ 61023 1 1.000000000000, 1.132150162992, 1.350699931737, 1.962925108877, TbO 2 2.116024974963, 2.270475373283, 2.593049858007, 2.721949952390, TbO 3 2.859049810858, 3.052724825106, 3.292124609370, 3.515400263628, TbO @@ -4141,15 +4183,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.555600201533, 4.760275177266, 4.920949910812, 5.072850171506, TbO 6 5.404099878374, 5.645375387468, 5.826075031483, 5.933800160983, TbO 7 6.000000000000, 22*0.0D+00/ TbO - DATA Q_TbO/ 40422 + DATA Q_TbO/ 61023 1 1.30160000D+00, 1.43181548D+00, 1.64821633D+00, 2.25796209D+00, TbO 2 2.41087243D+00, 2.56585496D+00, 2.90904380D+00, 3.06471024D+00, TbO 3 3.24696895D+00, 3.53397875D+00, 3.92927013D+00, 4.32721529D+00, TbO 4 4.88140657D+00, 5.41109710D+00, 5.66106455D+00, 5.91269005D+00, TbO 5 6.32272115D+00, 6.68723596D+00, 6.94730187D+00, 7.17205216D+00, TbO 6 7.60512496D+00, 7.88698899D+00, 8.08677222D+00, 8.20271504D+00, TbO - 7 8.27306291D+00, 22*0.0D+00/ TbO - DATA TQ_LuO/ 40422 + 7 8.27306291D+00, 22*0.0D+00, 0.000 / TbO + DATA TQ_LuO/ 61023 1 1.000000000000, 1.107425059416, 1.275200087762, 1.854474990562, LuO 2 2.203550172218, 2.378649831820, 2.651699980281, 2.834700073917, LuO 3 3.029424841272, 3.271200261443, 3.474425256861, 3.579200062902, LuO @@ -4158,7 +4200,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.477749925220, 4.572125137831, 4.746700243620, 5.045874926332, LuO 7 5.188974762233, 5.341699858211, 5.611124900561, 5.863575006577, LuO 8 5.946324976147, 6.000000000000, 17*0.0D+00/ LuO - DATA Q_LuO/ 40422 + DATA Q_LuO/ 61023 1 1.59752120D+00, 1.70331396D+00, 1.86923009D+00, 2.44565699D+00, LuO 2 2.79449814D+00, 2.97216325D+00, 3.27339953D+00, 3.50829339D+00, LuO 3 3.79326105D+00, 4.19174028D+00, 4.55682694D+00, 4.75438511D+00, LuO @@ -4166,8 +4208,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.95163939D+00, 6.38403203D+00, 6.60813228D+00, 6.83143477D+00, LuO 6 7.10538256D+00, 7.34429661D+00, 7.72712982D+00, 8.23397836D+00, LuO 7 8.43168951D+00, 8.62438047D+00, 8.93756728D+00, 9.21370588D+00, LuO - 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00/ LuO - DATA TQ_HfO/ 40422 + 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00, 13.320 / LuO + DATA TQ_HfO/ 61023 1 1.000000000000, 1.143824955553, 1.371799934722, 1.985450141604, HfO 2 2.175350121121, 2.342624752149, 2.605599675276, 2.761449980689, HfO 3 2.987800131358, 3.200124826127, 3.384600139262, 3.549650121982, HfO @@ -4176,7 +4218,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.529199865836, 4.616925182783, 4.711124859459, 4.806874989492, HfO 7 5.078400187581, 5.226550130125, 5.382874776799, 5.620449989038, HfO 8 5.871075113234, 5.948800013936, 6.000000000000, 16*0.0D+00/ HfO - DATA Q_HfO/ 40422 + DATA Q_HfO/ 61023 1 1.26384594D+00, 1.40540283D+00, 1.63102646D+00, 2.24216487D+00, HfO 2 2.43186279D+00, 2.59977746D+00, 2.87603979D+00, 3.05902642D+00, HfO 3 3.36421014D+00, 3.69353182D+00, 4.00803076D+00, 4.30841234D+00, HfO @@ -4184,8 +4226,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.44431537D+00, 5.73577448D+00, 6.30493769D+00, 6.85717575D+00, HfO 6 7.12732419D+00, 7.38305615D+00, 7.63042527D+00, 7.85311623D+00, HfO 7 8.35195816D+00, 8.56575829D+00, 8.76615061D+00, 9.04434676D+00, HfO - 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00/ HfO - DATA TQ_TaO/ 40422 + 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00, HfO + 9 16.679 / HfO + DATA TQ_TaO/ 61023 1 1.000000000000, 1.062800014861, 1.160724861385, 1.414799946188, TaO 2 1.708374998990, 2.150999838896, 2.275624759458, 2.402400122827, TaO 3 2.599375243527, 2.757649715029, 3.132174765997, 3.459400139347, TaO @@ -4193,15 +4236,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.144325308333, 4.427674808290, 4.601250180046, 4.788150273476, TaO 6 4.985124667081, 5.198974984351, 5.409749883318, 5.639525248053, TaO 7 5.873700203069, 6.000000000000, 21*0.0D+00/ TaO - DATA Q_TaO/ 40422 + DATA Q_TaO/ 61023 1 1.89756398D+00, 1.95272007D+00, 2.04067420D+00, 2.27715073D+00, TaO 2 2.55977540D+00, 2.99519858D+00, 3.11900286D+00, 3.24616869D+00, TaO 3 3.45209206D+00, 3.63404378D+00, 4.16529482D+00, 4.77986290D+00, TaO 4 5.33600654D+00, 5.56115317D+00, 5.84113545D+00, 6.20286806D+00, TaO 5 6.62881452D+00, 7.53605766D+00, 8.04112669D+00, 8.50360310D+00, TaO 6 8.89352503D+00, 9.22638099D+00, 9.49863233D+00, 9.76567253D+00, TaO - 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00/ TaO - DATA TQ_WO/ 40422 + 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00, 9.650 / TaO + DATA TQ_WO/ 61023 1 1.000000000000, 1.130825137554, 1.340000164213, 1.987350171967, WO 2 2.159824888899, 2.341749857247, 2.491925188788, 2.725700248716, WO 3 2.881699828014, 3.043499775500, 3.346824981165, 3.534549933619, WO @@ -4209,15 +4252,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.222924929966, 4.390100340460, 4.526724993203, 4.692175055144, WO 6 4.848550061881, 5.017224956454, 5.367525288744, 5.605549676005, WO 7 5.807824962897, 5.926949863040, 6.000000000000, 20*0.0D+00/ WO - DATA Q_WO/ 40422 + DATA Q_WO/ 61023 1 1.24511493D+00, 1.37374938D+00, 1.58054495D+00, 2.22491927D+00, WO 2 2.39712262D+00, 2.57927384D+00, 2.73219945D+00, 2.98843946D+00, WO 3 3.18243095D+00, 3.40778781D+00, 3.89129480D+00, 4.22159117D+00, WO 4 4.43052319D+00, 4.62528296D+00, 5.12483445D+00, 5.38617760D+00, WO 5 5.64084951D+00, 6.04404450D+00, 6.36706554D+00, 6.73168242D+00, WO 6 7.04094292D+00, 7.33597354D+00, 7.84803824D+00, 8.14465862D+00, WO - 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00/ WO - DATA TQ_PtO/ 40422 + 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00, WO + 8 15.735 / WO + DATA TQ_PtO/ 61023 1 1.000000000000, 1.120149885794, 1.312599991451, 1.895974998935, PtO 2 2.073300091809, 2.243550123807, 2.397550022419, 2.633374894933, PtO 3 2.797149716392, 2.963999949503, 3.232200000543, 3.437999922602, PtO @@ -4226,7 +4270,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.446725052741, 4.530699884684, 4.687674982974, 5.016650054670, PtO 7 5.163450213391, 5.318199990230, 5.592724768892, 5.826625144858, PtO 8 5.933475093885, 6.000000000000, 17*0.0D+00/ PtO - DATA Q_PtO/ 40422 + DATA Q_PtO/ 61023 1 1.26924335D+00, 1.38747399D+00, 1.57777526D+00, 2.15836720D+00, PtO 2 2.33542056D+00, 2.50594762D+00, 2.66292638D+00, 2.92248616D+00, PtO 3 3.12827057D+00, 3.36451217D+00, 3.79690598D+00, 4.16490045D+00, PtO @@ -4234,8 +4278,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.55478790D+00, 5.95047369D+00, 6.16687809D+00, 6.38204061D+00, PtO 6 6.60880559D+00, 6.80668651D+00, 7.12954362D+00, 7.64293619D+00, PtO 7 7.82844636D+00, 8.01039644D+00, 8.31607621D+00, 8.56710622D+00, PtO - 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00/ PtO - DATA TQ_PbO/ 40422 + 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00, 10.768 / PtO + DATA TQ_PbO/ 61023 1 1.000000000000, 1.138274831737, 1.359375126565, 1.906274997287, PbO 2 2.076500131521, 2.230349624067, 2.467224762110, 2.622425399149, PbO 3 2.856824936176, 3.084400149204, 3.251774706536, 3.425400137124, PbO @@ -4245,7 +4289,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.643650159001, 4.787575367434, 4.946024924244, 5.104224664297, PbO 8 5.256849813630, 5.555975136271, 5.820149736006, 5.929900278327, PbO 9 6.000000000000, 14*0.0D+00/ PbO - DATA Q_PbO/ 40422 + DATA Q_PbO/ 61023 1 1.36219870D+00, 1.49873454D+00, 1.71799321D+00, 2.26297802D+00, PbO 2 2.43308008D+00, 2.58780193D+00, 2.83703708D+00, 3.01851343D+00, PbO 3 3.33427730D+00, 3.68982423D+00, 3.97734774D+00, 4.29523083D+00, PbO @@ -4254,8 +4298,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.37931672D+00, 6.64284993D+00, 6.97821332D+00, 7.25581840D+00, PbO 7 7.78485615D+00, 8.07027998D+00, 8.34148758D+00, 8.57969312D+00, PbO 8 8.78789197D+00, 9.15628699D+00, 9.45462661D+00, 9.57385080D+00, PbO - 9 9.64893222D+00, 14*0.0D+00/ PbO - DATA TQ_BiO/ 40422 + 9 9.64893222D+00, 14*0.0D+00, 11.910 / PbO + DATA TQ_BiO/ 61023 1 1.000000000000, 1.118849860030, 1.307624901088, 1.877000035506, BiO 2 2.045924922578, 2.203150242445, 2.453050237363, 2.605199589404, BiO 3 2.778275013013, 2.952575338811, 3.145725345180, 3.331900318069, BiO @@ -4264,7 +4308,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.639575248903, 4.804775263918, 4.957750430783, 5.115024777063, BiO 7 5.271750151709, 5.566449891760, 5.803224924588, 5.924775137566, BiO 8 6.000000000000, 18*0.0D+00/ BiO - DATA Q_BiO/ 40422 + DATA Q_BiO/ 61023 1 1.98870279D+00, 2.10158227D+00, 2.28365833D+00, 2.84408386D+00, BiO 2 3.01204685D+00, 3.16951614D+00, 3.43189426D+00, 3.61001993D+00, BiO 3 3.83828339D+00, 4.09743213D+00, 4.41567718D+00, 4.75055747D+00, BiO @@ -4272,8 +4316,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.84350731D+00, 7.23963506D+00, 7.47393927D+00, 7.68887645D+00, BiO 6 8.04756867D+00, 8.34725527D+00, 8.58593667D+00, 8.80491104D+00, BiO 7 9.00543521D+00, 9.35282216D+00, 9.61433212D+00, 9.74460092D+00, BiO - 8 9.82420330D+00, 18*0.0D+00/ BiO - DATA TQ_ThO/ 40422 + 8 9.82420330D+00, 18*0.0D+00, 12.407 / BiO + DATA TQ_ThO/ 61023 1 1.000000000000, 1.198300098677, 1.529675222639, 1.910549850816, ThO 2 2.162250340757, 2.275974835023, 2.384350086948, 2.642174985273, ThO 3 2.815474695924, 2.996675250340, 3.101200172591, 3.210075010453, ThO @@ -4283,7 +4327,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.737200129720, 4.837349637470, 4.934975426899, 5.162750328970, ThO 8 5.369924884736, 5.590500065716, 5.861750030580, 5.944699742834, ThO 9 6.000000000000, 14*0.0D+00/ ThO - DATA Q_ThO/ 40422 + DATA Q_ThO/ 61023 1 1.32781665D+00, 1.52358111D+00, 1.85263305D+00, 2.23236209D+00, ThO 2 2.48381717D+00, 2.59790216D+00, 2.70796232D+00, 2.98780240D+00, ThO 3 3.20342672D+00, 3.45966438D+00, 3.62265522D+00, 3.80622210D+00, ThO @@ -4292,132 +4336,133 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.75190293D+00, 7.08696067D+00, 7.82140718D+00, 8.08227829D+00, ThO 7 8.33494033D+00, 8.56026916D+00, 8.75445795D+00, 9.13020903D+00, ThO 8 9.41087587D+00, 9.67758067D+00, 9.98348754D+00, 1.00740134D+01, ThO - 9 1.01337572D+01, 14*0.0D+00/ ThO - DATA TQ_BOp/ 40422 - 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BOp - 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BOp - 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BOp - 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BOp - 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BOp - 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BOp - 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BOp - 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BOp - DATA Q_BOp/ 40422 - 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BOp - 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BOp - 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BOp - 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BOp - 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BOp - 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BOp - 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BOp - 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00/ BOp - DATA TQ_SiOp/ 40422 - 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiOp - 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiOp - 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiOp - 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiOp - 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiOp - 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiOp - 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiOp - 8 6.000000000000, 18*0.0D+00/ SiOp - DATA Q_SiOp/ 40422 - 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiOp - 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiOp - 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiOp - 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiOp - 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiOp - 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiOp - 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiOp - 8 8.24246064D+00, 18*0.0D+00/ SiOp - DATA TQ_POp/ 40422 - 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, POp - 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, POp - 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, POp - 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, POp - 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, POp - 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, POp - 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ POp - DATA Q_POp/ 40422 - 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, POp - 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, POp - 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, POp - 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, POp - 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, POp - 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, POp - 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00/ POp - DATA TQ_SOp/ 40422 - 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SOp - 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SOp - 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SOp - 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SOp - 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SOp - 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SOp - 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SOp - 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SOp - 9 15*0.0D+00/ SOp - DATA Q_SOp/ 40422 - 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SOp - 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SOp - 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SOp - 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SOp - 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SOp - 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SOp - 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SOp - 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SOp - 9 15*0.0D+00/ SOp - DATA TQ_AsOp/ 40422 - 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsOp - 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsOp - 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsOp - 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsOp - 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsOp - 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsOp - 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsOp - 8 6.000000000000, 18*0.0D+00/ AsOp - DATA Q_AsOp/ 40422 - 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsOp - 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsOp - 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsOp - 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsOp - 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsOp - 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsOp - 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsOp - 8 8.58736630D+00, 18*0.0D+00/ AsOp - DATA TQ_TaOp/ 40422 - 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaOp - 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaOp - 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaOp - 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaOp - 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaOp - 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaOp - 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaOp - 8 6.000000000000, 18*0.0D+00/ TaOp - DATA Q_TaOp/ 40422 - 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaOp - 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaOp - 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaOp - 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaOp - 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaOp - 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaOp - 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaOp - 8 8.72715684D+00, 18*0.0D+00/ TaOp - DATA TQ_FeOm/ 40422 - 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeOm - 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeOm - 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeOm - 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeOm - 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeOm - 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeOm - 7 6.000000000000, 22*0.0D+00/ FeOm - DATA Q_FeOm/ 40422 - 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeOm - 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeOm - 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeOm - 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeOm - 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeOm - 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeOm - 7 8.20747094D+00, 22*0.0D+00/ FeOm - DATA TQ_LiF/ 40422 + 9 1.01337572D+01, 14*0.0D+00, 9.968 / ThO + DATA TQ_BOp/ 61023 + 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BO+ + 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BO+ + 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BO+ + 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BO+ + 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BO+ + 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BO+ + 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BO+ + 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BO+ + DATA Q_BOp/ 61023 + 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BO+ + 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BO+ + 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BO+ + 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BO+ + 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BO+ + 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BO+ + 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BO+ + 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00, 11.354 / BO+ + DATA TQ_SiOp/ 61023 + 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiO+ + 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiO+ + 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiO+ + 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiO+ + 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiO+ + 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiO+ + 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiO+ + 8 6.000000000000, 18*0.0D+00/ SiO+ + DATA Q_SiOp/ 61023 + 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiO+ + 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiO+ + 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiO+ + 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiO+ + 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiO+ + 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiO+ + 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiO+ + 8 8.24246064D+00, 18*0.0D+00, 13.759 / SiO+ + DATA TQ_POp/ 61023 + 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, PO+ + 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, PO+ + 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, PO+ + 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, PO+ + 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, PO+ + 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, PO+ + 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ PO+ + DATA Q_POp/ 61023 + 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, PO+ + 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, PO+ + 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, PO+ + 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, PO+ + 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, PO+ + 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, PO+ + 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00, PO+ + 8 13.091 / PO+ + DATA TQ_SOp/ 61023 + 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SO+ + 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SO+ + 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SO+ + 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SO+ + 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SO+ + 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SO+ + 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SO+ + 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SO+ + 9 15*0.0D+00/ SO+ + DATA Q_SOp/ 61023 + 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SO+ + 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SO+ + 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SO+ + 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SO+ + 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SO+ + 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SO+ + 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SO+ + 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SO+ + 9 15*0.0D+00, 12.539 / SO+ + DATA TQ_AsOp/ 61023 + 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsO+ + 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsO+ + 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsO+ + 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsO+ + 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsO+ + 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsO+ + 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsO+ + 8 6.000000000000, 18*0.0D+00/ AsO+ + DATA Q_AsOp/ 61023 + 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsO+ + 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsO+ + 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsO+ + 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsO+ + 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsO+ + 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsO+ + 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsO+ + 8 8.58736630D+00, 18*0.0D+00, 19.024 / AsO+ + DATA TQ_TaOp/ 61023 + 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaO+ + 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaO+ + 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaO+ + 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaO+ + 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaO+ + 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaO+ + 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaO+ + 8 6.000000000000, 18*0.0D+00/ TaO+ + DATA Q_TaOp/ 61023 + 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaO+ + 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaO+ + 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaO+ + 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaO+ + 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaO+ + 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaO+ + 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaO+ + 8 8.72715684D+00, 18*0.0D+00, 3.281 / TaO+ + DATA TQ_FeOm/ 61023 + 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeO- + 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeO- + 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeO- + 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeO- + 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeO- + 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeO- + 7 6.000000000000, 22*0.0D+00/ FeO- + DATA Q_FeOm/ 61023 + 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeO- + 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeO- + 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeO- + 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeO- + 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeO- + 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeO- + 7 8.20747094D+00, 22*0.0D+00, 27.086 / FeO- + DATA TQ_LiF/ 61023 1 1.000000000000, 1.061049976281, 1.156175009025, 1.410874868728, LiF 2 1.722899860933, 2.061325194915, 2.208425312066, 2.348625085395, LiF 3 2.690299648411, 2.861750015726, 3.021625196109, 3.185250389619, LiF @@ -4428,7 +4473,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 5.333750244446, 5.518100062107, 5.594350120816, 5.678149906023, LiF 9 5.783050169451, 5.877974688651, 5.952650309830, 5.981499863086, LiF A 6.000000000000, 10*0.0D+00/ LiF - DATA Q_LiF/ 40422 + DATA Q_LiF/ 61023 1 7.44524637D-01, 8.01886979D-01, 8.92219968D-01, 1.13829124D+00, LiF 2 1.44487047D+00, 1.78069833D+00, 1.92743627D+00, 2.06862745D+00, LiF 3 2.44243643D+00, 2.66427914D+00, 2.89748433D+00, 3.16141144D+00, LiF @@ -4438,8 +4483,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 6.40465403D+00, 6.51663998D+00, 6.76803349D+00, 6.87243476D+00, LiF 8 6.98883819D+00, 7.41962788D+00, 7.60321534D+00, 7.79724435D+00, LiF 9 8.02347384D+00, 8.21097711D+00, 8.34758344D+00, 8.39798535D+00, LiF - A 8.42965088D+00, 10*0.0D+00/ LiF - DATA TQ_BeF/ 40422 + A 8.42965088D+00, 10*0.0D+00, 19.786 / LiF + DATA TQ_BeF/ 61023 1 1.000000000000, 1.070675198971, 1.180024836368, 1.483100100255, BeF 2 2.053549990088, 2.237800131862, 2.408975020582, 2.563524835242, BeF 3 2.797924752694, 2.958700256719, 3.119075026216, 3.364549828708, BeF @@ -4448,7 +4493,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.471325051163, 4.626349770918, 4.782025155272, 5.042724603537, BeF 7 5.182399907709, 5.329899941479, 5.518750196675, 5.738749981340, BeF 8 5.896825155262, 6.000000000000, 17*0.0D+00/ BeF - DATA Q_BeF/ 40422 + DATA Q_BeF/ 61023 1 1.00382136D+00, 1.06980475D+00, 1.17326382D+00, 1.46606754D+00, BeF 2 2.02927373D+00, 2.21273339D+00, 2.38394777D+00, 2.54146698D+00, BeF 3 2.79980698D+00, 3.00215549D+00, 3.22932924D+00, 3.62415382D+00, BeF @@ -4456,8 +4501,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.04566961D+00, 5.30961595D+00, 5.71685058D+00, 5.92856623D+00, BeF 6 6.14917484D+00, 6.52234559D+00, 6.84624223D+00, 7.29462910D+00, BeF 7 7.50067811D+00, 7.70079576D+00, 7.93793290D+00, 8.19516213D+00, BeF - 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00/ BeF - DATA TQ_BF/ 40422 + 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00, 14.320 / BeF + DATA TQ_BF/ 61023 1 1.000000000000, 1.049875173386, 1.128075067231, 1.326124845210, BF 2 1.644799983011, 1.977649948909, 2.215800018977, 2.436825093627, BF 3 2.576750194927, 2.768100050127, 2.931450064444, 3.058300059015, BF @@ -4468,7 +4513,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 5.096025097068, 5.288000301651, 5.447225179870, 5.622275376470, BF 9 5.812749955138, 5.924475074362, 5.970575168592, 6.000000000000, BF A 11*0.0D+00/ BF - DATA Q_BF/ 40422 + DATA Q_BF/ 61023 1 6.95485243D-01, 7.41906345D-01, 8.15440380D-01, 1.00486637D+00, BF 2 1.31584527D+00, 1.64498127D+00, 1.88187764D+00, 2.10267021D+00, BF 3 2.24447967D+00, 2.44888021D+00, 2.64300887D+00, 2.81091610D+00, BF @@ -4478,8 +4523,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 6.38635578D+00, 6.74244374D+00, 7.04894968D+00, 7.57389862D+00, BF 8 7.92420137D+00, 8.28476450D+00, 8.54072101D+00, 8.79092485D+00, BF 9 9.03754308D+00, 9.17328432D+00, 9.22778413D+00, 9.26216425D+00, BF - A 11*0.0D+00/ BF - DATA TQ_NaF/ 40422 + A 11*0.0D+00, 15.554 / BF + DATA TQ_NaF/ 61023 1 1.000000000000, 1.113250072460, 1.300425103582, 1.809674938805, NaF 2 1.952299845213, 2.099175211839, 2.392824996555, 2.513324979537, NaF 3 2.644225301675, 2.822925143053, 3.170649969216, 3.353874727048, NaF @@ -4487,15 +4532,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.026775002229, 4.162425360177, 4.287075282225, 4.404674781822, NaF 6 4.762174853140, 4.959425144881, 5.157175191299, 5.645750323601, NaF 7 5.858999819400, 6.000000000000, 21*0.0D+00/ NaF - DATA Q_NaF/ 40422 + DATA Q_NaF/ 61023 1 1.21300030D+00, 1.32417567D+00, 1.50892805D+00, 2.01521303D+00, NaF 2 2.15762538D+00, 2.30528859D+00, 2.61874386D+00, 2.76371920D+00, NaF 3 2.93664992D+00, 3.19984740D+00, 3.79087602D+00, 4.13656564D+00, NaF 4 4.52202669D+00, 4.82710599D+00, 5.12981901D+00, 5.36198138D+00, NaF 5 5.59662123D+00, 5.88977190D+00, 6.13148161D+00, 6.33269891D+00, NaF 6 6.82067264D+00, 7.04672782D+00, 7.26265937D+00, 7.77795148D+00, NaF - 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00/ NaF - DATA TQ_MgF/ 40422 + 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00, 10.660 / NaF + DATA TQ_MgF/ 61023 1 1.000000000000, 1.127500050957, 1.328474893865, 1.878125069292, MgF 2 2.055500218486, 2.212224652508, 2.465500057856, 2.616800146393, MgF 3 2.810575322916, 2.984924666819, 3.201925228143, 3.402350133060, MgF @@ -4504,7 +4549,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.835949880482, 4.990799941307, 5.157075170856, 5.399949625786, MgF 7 5.639325203675, 5.809525331509, 5.928399962022, 6.000000000000, MgF 8 19*0.0D+00/ MgF - DATA Q_MgF/ 40422 + DATA Q_MgF/ 61023 1 1.44047491D+00, 1.56523227D+00, 1.76324374D+00, 2.30939384D+00, MgF 2 2.48644399D+00, 2.64383742D+00, 2.91030588D+00, 3.08786042D+00, MgF 3 3.34601003D+00, 3.60943150D+00, 3.97401437D+00, 4.34127064D+00, MgF @@ -4512,8 +4557,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.90681607D+00, 6.46473743D+00, 7.24387809D+00, 7.50874904D+00, MgF 6 7.76287782D+00, 8.05986980D+00, 8.33682959D+00, 8.68479250D+00, MgF 7 8.98562402D+00, 9.18376949D+00, 9.31688522D+00, 9.39544682D+00, MgF - 8 19*0.0D+00/ MgF - DATA TQ_AlF/ 40422 + 8 19*0.0D+00, 18.195 / MgF + DATA TQ_AlF/ 61023 1 1.000000000000, 1.134925232663, 1.347549860331, 1.940300049852, AlF 2 2.117650265598, 2.274099771065, 2.516400110785, 2.678124903814, AlF 3 2.923424855920, 3.163300239341, 3.376649731535, 3.590700042421, AlF @@ -4522,7 +4567,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.518450129575, 4.610224711191, 4.696575023144, 4.863000116133, AlF 7 5.099500265135, 5.236825042908, 5.381524862201, 5.577375318740, AlF 8 5.780499822061, 5.911400149257, 6.000000000000, 16*0.0D+00/ AlF - DATA Q_AlF/ 40422 + DATA Q_AlF/ 61023 1 1.11316294D+00, 1.24502229D+00, 1.45440428D+00, 2.04345392D+00, AlF 2 2.22052759D+00, 2.37777595D+00, 2.63292914D+00, 2.82315613D+00, AlF 3 3.15801928D+00, 3.53988684D+00, 3.91708345D+00, 4.32515216D+00, AlF @@ -4530,8 +4575,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.57373390D+00, 5.89094068D+00, 6.42056871D+00, 6.68348951D+00, AlF 6 6.94625197D+00, 7.23068848D+00, 7.47742432D+00, 7.89342638D+00, AlF 7 8.36727965D+00, 8.59561517D+00, 8.81072843D+00, 9.07285340D+00, AlF - 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00/ AlF - DATA TQ_SiF/ 40422 + 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00, AlF + 9 28.815 / AlF + DATA TQ_SiF/ 61023 1 1.000000000000, 1.057374893073, 1.146650022172, 1.384925219463, SiF 2 1.648825061560, 1.943475139267, 2.125274948698, 2.292724586969, SiF 3 2.545449990269, 2.692500116798, 2.856824936176, 3.020050444449, SiF @@ -4540,7 +4586,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.380600021566, 4.464925149250, 4.628824878420, 4.796199879052, SiF 7 5.043524768389, 5.186725134115, 5.333675256387, 5.537600360516, SiF 8 5.750499904686, 5.901024851875, 6.000000000000, 16*0.0D+00/ SiF - DATA Q_SiF/ 40422 + DATA Q_SiF/ 61023 1 1.72934522D+00, 1.78086806D+00, 1.86242235D+00, 2.08635367D+00, SiF 2 2.34129955D+00, 2.63071952D+00, 2.81077918D+00, 2.97802465D+00, SiF 3 3.24290915D+00, 3.41462458D+00, 3.62978460D+00, 3.86956211D+00, SiF @@ -4548,8 +4594,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.67617824D+00, 5.92240534D+00, 6.20018678D+00, 6.57490068D+00, SiF 6 6.78787033D+00, 7.01736516D+00, 7.42735427D+00, 7.78947445D+00, SiF 7 8.23397280D+00, 8.45488567D+00, 8.66197261D+00, 8.92520996D+00, SiF - 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00/ SiF - DATA TQ_PF/ 40422 + 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00, SiF + 9 10.835 / SiF + DATA TQ_PF/ 61023 1 1.000000000000, 1.128725085628, 1.340800175673, 1.936374986194, PF 2 2.114274880997, 2.279574815438, 2.544474952420, 2.696850094284, PF 3 2.869824920612, 3.035900031060, 3.254675034949, 3.508374886750, PF @@ -4558,7 +4605,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.748825196491, 5.038450230443, 5.181600043234, 5.336174850807, PF 7 5.604549632015, 5.850750244473, 5.941349866199, 6.000000000000, PF 8 19*0.0D+00/ PF - DATA Q_PF/ 40422 + DATA Q_PF/ 61023 1 1.57928501D+00, 1.70497972D+00, 1.91366658D+00, 2.50523268D+00, PF 2 2.68271590D+00, 2.84846732D+00, 3.12658178D+00, 3.30536564D+00, PF 3 3.53386010D+00, 3.78024369D+00, 4.14159528D+00, 4.61140504D+00, PF @@ -4566,8 +4613,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.48932284D+00, 6.70990554D+00, 6.94087508D+00, 7.33995127D+00, PF 6 7.69323756D+00, 8.20100872D+00, 8.41055419D+00, 8.61638217D+00, PF 7 8.94087739D+00, 9.21641946D+00, 9.31444462D+00, 9.37717829D+00, PF - 8 19*0.0D+00/ PF - DATA TQ_SF/ 40422 + 8 19*0.0D+00, 18.320 / PF + DATA TQ_SF/ 61023 1 1.000000000000, 1.035649844313, 1.091275195274, 1.236525155432, SF 2 1.635375179340, 1.813000015590, 1.973374877060, 2.103474799297, SF 3 2.348224997033, 2.568100014079, 2.725625260937, 2.875924848535, SF @@ -4575,15 +4622,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.028474989950, 4.346525018776, 4.473950150156, 4.608374941786, SF 6 4.805950148794, 5.025399708833, 5.327325307197, 5.587774681100, SF 7 5.800150167601, 5.923999974290, 6.000000000000, 20*0.0D+00/ SF - DATA Q_SF/ 40422 + DATA Q_SF/ 61023 1 1.74701953D+00, 1.77910566D+00, 1.82971361D+00, 1.96449044D+00, SF 2 2.34746165D+00, 2.52256888D+00, 2.68658763D+00, 2.82841722D+00, SF 3 3.12503626D+00, 3.42696373D+00, 3.66584857D+00, 3.91113898D+00, SF 4 4.63213371D+00, 5.16810804D+00, 5.64521682D+00, 5.87892996D+00, SF 5 6.12418072D+00, 6.78919709D+00, 7.03751767D+00, 7.28016256D+00, SF 6 7.60005812D+00, 7.91182320D+00, 8.28861129D+00, 8.58396422D+00, SF - 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00/ SF - DATA TQ_KF/ 40422 + 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00, SF + 8 20.436 / SF + DATA TQ_KF/ 61023 1 1.000000000000, 1.102999983412, 1.274050066124, 1.740199785130, KF 2 1.864749825467, 1.993549858984, 2.308225046151, 2.437874918991, KF 3 2.571425005820, 3.105399620647, 3.324249925065, 3.510550133593, KF @@ -4591,15 +4639,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.226575113512, 4.360199695016, 4.720000259172, 4.927349790917, KF 6 5.131374881869, 5.623025334405, 5.849625286874, 6.000000000000, KF 7 23*0.0D+00/ KF - DATA Q_KF/ 40422 + DATA Q_KF/ 61023 1 1.40261504D+00, 1.50439617D+00, 1.67397545D+00, 2.13823296D+00, KF 2 2.26268895D+00, 2.39218127D+00, 2.72858435D+00, 2.88635177D+00, KF 3 3.06549015D+00, 3.94097283D+00, 4.35791255D+00, 4.73878776D+00, KF 4 5.02343178D+00, 5.29455456D+00, 5.74061823D+00, 6.04918826D+00, KF 5 6.35302396D+00, 6.58662040D+00, 7.07927299D+00, 7.31530844D+00, KF 6 7.53621567D+00, 8.05173772D+00, 8.28439501D+00, 8.43757614D+00, KF - 7 23*0.0D+00/ KF - DATA TQ_CaF/ 40422 + 7 23*0.0D+00, 27.127 / KF + DATA TQ_CaF/ 61023 1 1.000000000000, 1.128325074307, 1.331674968270, 1.854925002366, CaF 2 2.008474908449, 2.150074638476, 2.367925224289, 2.512749859787, CaF 3 2.722274897556, 2.917549558346, 3.153025072541, 3.403250038091, CaF @@ -4608,7 +4656,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.414275088265, 4.503049701452, 4.680150280765, 4.816299871436, CaF 7 4.979124687574, 5.127774627470, 5.282225197096, 5.571875087021, CaF 8 5.822875153191, 5.931125116343, 6.000000000000, 16*0.0D+00/ CaF - DATA Q_CaF/ 40422 + DATA Q_CaF/ 61023 1 1.62221045D+00, 1.74874185D+00, 1.95015289D+00, 2.47123325D+00, CaF 2 2.62468951D+00, 2.76730909D+00, 2.99671113D+00, 3.16482687D+00, CaF 3 3.44151112D+00, 3.73711872D+00, 4.13552672D+00, 4.59886740D+00, CaF @@ -4616,8 +4664,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.01593493D+00, 6.50126428D+00, 6.74190645D+00, 6.99202242D+00, CaF 6 7.22886572D+00, 7.45431026D+00, 7.84731436D+00, 8.10507428D+00, CaF 7 8.37468854D+00, 8.59364377D+00, 8.80132143D+00, 9.15425055D+00, CaF - 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00/ CaF - DATA TQ_ScF/ 40422 + 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00, CaF + 9 27.056 / CaF + DATA TQ_ScF/ 61023 1 1.000000000000, 1.114774813261, 1.295025096278, 1.784949834878, ScF 2 2.000799866207, 2.189049737634, 2.622575402900, 2.823949979417, ScF 3 3.050150156462, 3.230224579660, 3.404449834514, 3.519450339475, ScF @@ -4626,7 +4675,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.475550280484, 4.673399857848, 4.956700303147, 5.118775089501, ScF 7 5.278574975734, 5.576000030988, 5.852175020569, 5.941324860921, ScF 8 6.000000000000, 18*0.0D+00/ ScF - DATA Q_ScF/ 40422 + DATA Q_ScF/ 61023 1 1.25509257D+00, 1.36795665D+00, 1.54606331D+00, 2.03317301D+00, ScF 2 2.24850844D+00, 2.43695614D+00, 2.90729326D+00, 3.17342615D+00, ScF 3 3.51793836D+00, 3.82209013D+00, 4.13917334D+00, 4.36534188D+00, ScF @@ -4634,8 +4683,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.03226397D+00, 6.27284478D+00, 6.51448513D+00, 6.82342325D+00, ScF 6 7.09218023D+00, 7.54824856D+00, 8.06587919D+00, 8.31154424D+00, ScF 7 8.52951244D+00, 8.89304161D+00, 9.20132502D+00, 9.29721917D+00, ScF - 8 9.35964076D+00, 18*0.0D+00/ ScF - DATA TQ_MnF/ 40422 + 8 9.35964076D+00, 18*0.0D+00, 20.344 / ScF + DATA TQ_MnF/ 61023 1 1.000000000000, 1.123899986260, 1.320425171020, 1.829524900446, MnF 2 1.997799951866, 2.150624757645, 2.405624856621, 2.554975291966, MnF 3 2.703125245215, 2.840850019155, 3.122100334455, 3.413150270046, MnF @@ -4644,7 +4693,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.750749879375, 5.029374843657, 5.175200138681, 5.338774892224, MnF 7 5.589875125643, 5.798299822417, 5.923374842616, 6.000000000000, MnF 8 19*0.0D+00/ MnF - DATA Q_MnF/ 40422 + DATA Q_MnF/ 61023 1 2.09875364D+00, 2.22060470D+00, 2.41487333D+00, 2.92125505D+00, MnF 2 3.08919924D+00, 3.24257113D+00, 3.51027690D+00, 3.68473620D+00, MnF 3 3.87735973D+00, 4.07517610D+00, 4.52933998D+00, 5.05303002D+00, MnF @@ -4652,8 +4701,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.59436047D+00, 7.03136665D+00, 7.35477399D+00, 7.68205347D+00, MnF 6 7.95946458D+00, 8.42486272D+00, 8.63380334D+00, 8.84828271D+00, MnF 7 9.14926993D+00, 9.38234007D+00, 9.51749295D+00, 9.59901565D+00, MnF - 8 19*0.0D+00/ MnF - DATA TQ_NiF/ 40422 + 8 19*0.0D+00, 1.918 / MnF + DATA TQ_NiF/ 61023 1 1.000000000000, 1.127250046816, 1.334725042847, 1.934399933896, NiF 2 2.078375196618, 2.225300340010, 2.547649702102, 2.675925030046, NiF 3 2.812624993264, 3.008124823348, 3.242550292140, 3.463699875233, NiF @@ -4661,15 +4710,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.508549925736, 4.724700326521, 4.884375083568, 5.025074641370, NiF 6 5.426849866684, 5.657450252272, 5.821049918981, 5.932424904794, NiF 7 6.000000000000, 22*0.0D+00/ NiF - DATA Q_NiF/ 40422 + DATA Q_NiF/ 61023 1 1.25365560D+00, 1.37880906D+00, 1.58394751D+00, 2.18077144D+00, NiF 2 2.32453469D+00, 2.47197152D+00, 2.81509159D+00, 2.97011700D+00, NiF 3 3.15191592D+00, 3.44184752D+00, 3.82890513D+00, 4.22268027D+00, NiF 4 4.77537471D+00, 5.32523635D+00, 5.55790359D+00, 5.79697810D+00, NiF 5 6.22667978D+00, 6.61059486D+00, 6.86745910D+00, 7.07506928D+00, NiF 6 7.59298857D+00, 7.85731966D+00, 8.03635281D+00, 8.15543289D+00, NiF - 7 8.22682389D+00, 22*0.0D+00/ NiF - DATA TQ_CuF/ 40422 + 7 8.22682389D+00, 22*0.0D+00, 1.037 / NiF + DATA TQ_CuF/ 61023 1 1.000000000000, 1.102149967282, 1.262249859124, 1.798225147904, CuF 2 2.084200181856, 2.250149977636, 2.514900307546, 2.690424675024, CuF 3 2.871600223964, 3.122800374008, 3.343524964487, 3.454649987321, CuF @@ -4678,7 +4727,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.453525170348, 4.633624924711, 4.975150362610, 5.125124970261, CuF 7 5.283800040983, 5.575849999597, 5.823500052219, 5.932049965818, CuF 8 6.000000000000, 18*0.0D+00/ CuF - DATA Q_CuF/ 40422 + DATA Q_CuF/ 61023 1 1.27266460D+00, 1.37316619D+00, 1.53135716D+00, 2.06438542D+00, CuF 2 2.35019582D+00, 2.51882153D+00, 2.81116197D+00, 3.03578165D+00, CuF 3 3.29902016D+00, 3.71226249D+00, 4.11336047D+00, 4.32721000D+00, CuF @@ -4686,8 +4735,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.95534961D+00, 6.17620569D+00, 6.41353862D+00, 6.64716200D+00, CuF 6 6.87235212D+00, 7.25372151D+00, 7.80051060D+00, 7.99521320D+00, CuF 7 8.18609626D+00, 8.51526619D+00, 8.78155250D+00, 8.89583888D+00, CuF - 8 8.96679465D+00, 18*0.0D+00/ CuF - DATA TQ_ZnF/ 40422 + 8 8.96679465D+00, 18*0.0D+00, 2.788 / CuF + DATA TQ_ZnF/ 61023 1 1.000000000000, 1.127750058032, 1.330499944872, 1.857200059581, ZnF 2 2.016600076028, 2.164050112453, 2.408350124340, 2.553524994705, ZnF 3 2.695524799675, 2.829225062552, 3.076325098948, 3.337574639751, ZnF @@ -4695,15 +4744,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.374924999532, 4.617800252580, 4.782075165643, 4.935075419006, ZnF 6 5.079100071399, 5.470225214376, 5.803074892264, 5.922374679704, ZnF 7 6.000000000000, 22*0.0D+00/ ZnF - DATA Q_ZnF/ 40422 + DATA Q_ZnF/ 61023 1 1.57230896D+00, 1.69804084D+00, 1.89859161D+00, 2.42269931D+00, ZnF 2 2.58184049D+00, 2.72994394D+00, 2.98653912D+00, 3.15552993D+00, ZnF 3 3.33880549D+00, 3.52897968D+00, 3.92175068D+00, 4.38311142D+00, ZnF 4 4.78852740D+00, 5.12458011D+00, 5.40390396D+00, 6.03752766D+00, ZnF 5 6.53535098D+00, 7.04586379D+00, 7.36273997D+00, 7.63110718D+00, ZnF 6 7.86042825D+00, 8.39350087D+00, 8.78241757D+00, 8.91368295D+00, ZnF - 7 8.99754071D+00, 22*0.0D+00/ ZnF - DATA TQ_GaF/ 40422 + 7 8.99754071D+00, 22*0.0D+00, 1.590 / ZnF + DATA TQ_GaF/ 61023 1 1.000000000000, 1.130325127955, 1.337675092035, 1.860075137662, GaF 2 2.025924815296, 2.175500097024, 2.401799993732, 2.559575324697, GaF 3 2.803700014890, 3.036950254438, 3.269175282665, 3.514325189996, GaF @@ -4712,7 +4761,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.564924602047, 4.664550032512, 4.839975169555, 5.129675055185, GaF 7 5.360149678779, 5.607975012190, 5.793799820577, 5.922324688276, GaF 8 6.000000000000, 18*0.0D+00/ GaF - DATA Q_GaF/ 40422 + DATA Q_GaF/ 61023 1 1.29551615D+00, 1.42391011D+00, 1.62917777D+00, 2.14929891D+00, GaF 2 2.31500295D+00, 2.46555631D+00, 2.70398270D+00, 2.88859410D+00, GaF 3 3.21930411D+00, 3.58725177D+00, 3.99519724D+00, 4.46214150D+00, GaF @@ -4720,8 +4769,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.01457974D+00, 6.47928395D+00, 6.72505168D+00, 6.96960139D+00, GaF 6 7.27855840D+00, 7.54929887D+00, 7.96984738D+00, 8.52772613D+00, GaF 7 8.88377023D+00, 9.21244587D+00, 9.43557950D+00, 9.58216424D+00, GaF - 8 9.66846485D+00, 18*0.0D+00/ GaF - DATA TQ_GeF/ 40422 + 8 9.66846485D+00, 18*0.0D+00, 0.723 / GaF + DATA TQ_GeF/ 61023 1 1.000000000000, 1.045150080554, 1.115724792440, 1.297450125760, GeF 2 1.568850141532, 1.857825076133, 2.025499721563, 2.200624931526, GeF 3 2.343574953231, 2.525874803579, 2.639075143012, 2.761025054757, GeF @@ -4731,7 +4780,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.879024916842, 5.045924917989, 5.185550321868, 5.329025088402, GeF 8 5.578575170770, 5.771825138823, 5.914400055681, 6.000000000000, GeF 9 15*0.0D+00/ GeF - DATA Q_GeF/ 40422 + DATA Q_GeF/ 61023 1 1.61160623D+00, 1.65379610D+00, 1.72031306D+00, 1.89416160D+00, GeF 2 2.15851770D+00, 2.44359357D+00, 2.61004813D+00, 2.78547519D+00, GeF 3 2.93376223D+00, 3.14343764D+00, 3.29414587D+00, 3.47858930D+00, GeF @@ -4740,8 +4789,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.71065937D+00, 7.14733202D+00, 7.54422890D+00, 7.89362443D+00, GeF 7 8.21480344D+00, 8.48477234D+00, 8.68548393D+00, 8.87509517D+00, GeF 8 9.17863143D+00, 9.39872562D+00, 9.55542669D+00, 9.64773223D+00, GeF - 9 15*0.0D+00/ GeF - DATA TQ_AsF/ 40422 + 9 15*0.0D+00, 0.067 / GeF + DATA TQ_AsF/ 61023 1 1.000000000000, 1.113824974729, 1.381650152526, 1.535574866419, AsF 2 1.723274868075, 1.878450080060, 2.100175360743, 2.199399892618, AsF 3 2.299725137558, 2.636225029042, 2.802449767583, 2.961899725949, AsF @@ -4751,7 +4800,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.528449993383, 4.704400027776, 4.835699923877, 4.990924967009, AsF 8 5.139475217359, 5.293274703674, 5.578425195067, 5.828875110884, AsF 9 5.933300057755, 6.000000000000, 13*0.0D+00/ AsF - DATA Q_AsF/ 40422 + DATA Q_AsF/ 61023 1 1.76611383D+00, 1.87819351D+00, 2.14346243D+00, 2.29764501D+00, AsF 2 2.49309972D+00, 2.66778021D+00, 2.93999099D+00, 3.06699837D+00, AsF 3 3.19701388D+00, 3.65468147D+00, 3.90444675D+00, 4.16240927D+00, AsF @@ -4760,8 +4809,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.99703612D+00, 7.24468776D+00, 7.49512729D+00, 7.73805193D+00, AsF 7 7.96533235D+00, 8.36669214D+00, 8.62035483D+00, 8.88218914D+00, AsF 8 9.10428367D+00, 9.31318349D+00, 9.66296484D+00, 9.94517059D+00, AsF - 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00/ AsF - DATA TQ_SeF/ 40422 + 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00, 5.015 / AsF + DATA TQ_SeF/ 61023 1 1.000000000000, 1.061674990466, 1.157174846846, 1.416799989659, SeF 2 1.956374944821, 2.093374925785, 2.232625074524, 2.558300061179, SeF 3 2.683375068147, 2.818574942915, 3.016400099710, 3.253749843924, SeF @@ -4769,15 +4818,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.291599673836, 4.514025137809, 4.730299594163, 4.888149946738, SeF 6 5.029299855701, 5.401399916728, 5.642599937913, 5.824099955286, SeF 7 5.933050006141, 6.000000000000, 21*0.0D+00/ SeF - DATA Q_SeF/ 40422 + DATA Q_SeF/ 61023 1 1.91488792D+00, 1.97261205D+00, 2.06299098D+00, 2.31321824D+00, SeF 2 2.84459508D+00, 2.98075690D+00, 3.12001383D+00, 3.46593472D+00, SeF 3 3.61684903D+00, 3.79612796D+00, 4.08890193D+00, 4.48066508D+00, SeF 4 4.87878085D+00, 5.42591222D+00, 5.96753546D+00, 6.20105114D+00, SeF 5 6.44146335D+00, 6.86784821D+00, 7.25274808D+00, 7.50742666D+00, SeF 6 7.71639561D+00, 8.20019501D+00, 8.47908151D+00, 8.67833524D+00, SeF - 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00/ SeF - DATA TQ_BrF/ 40422 + 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00, 2.458 / SeF + DATA TQ_BrF/ 61023 1 1.000000000000, 1.133675200214, 1.345774801625, 1.898300047217, BrF 2 2.055725182326, 2.200399880521, 2.433775148022, 2.575724976166, BrF 3 2.739849798891, 2.902000053439, 3.109374764352, 3.331525238470, BrF @@ -4786,7 +4835,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.234374763690, 4.332100386960, 4.529224861584, 4.703350201220, BrF 7 4.868875087366, 5.044349938392, 5.205099956583, 5.494025042319, BrF 8 5.833750237904, 5.933575114531, 6.000000000000, 16*0.0D+00/ BrF - DATA Q_BrF/ 40422 + DATA Q_BrF/ 61023 1 1.29976420D+00, 1.43148407D+00, 1.64149864D+00, 2.19173643D+00, BrF 2 2.34904166D+00, 2.49459463D+00, 2.74019916D+00, 2.90533937D+00, BrF 3 3.11877301D+00, 3.35530898D+00, 3.69198320D+00, 4.08801093D+00, BrF @@ -4794,22 +4843,23 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.13668520D+00, 5.71472361D+00, 5.96312670D+00, 6.21356204D+00, BrF 6 6.48195274D+00, 6.72681685D+00, 7.14394371D+00, 7.44447530D+00, BrF 7 7.68910026D+00, 7.91975292D+00, 8.11442258D+00, 8.44065749D+00, BrF - 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00/ BrF - DATA TQ_RbF/ 40422 + 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00, BrF + 9 0.539 / BrF + DATA TQ_RbF/ 61023 1 1.000000000000, 1.250150023495, 1.701474846669, 1.927774783177, RbF 2 2.257349714089, 2.388825090082, 2.524374725385, 3.075249864965, RbF 3 3.308175020587, 3.506424883928, 3.640525243768, 3.761974887258, RbF 4 3.958000388111, 4.094600167341, 4.231674899079, 4.350525288233, RbF 5 4.714375028763, 4.920774940240, 5.125174961741, 5.609824700054, RbF 6 5.846300058378, 6.000000000000, 25*0.0D+00/ RbF - DATA Q_RbF/ 40422 + DATA Q_RbF/ 61023 1 1.52440296D+00, 1.77266436D+00, 2.22252981D+00, 2.44937816D+00, RbF 2 2.80155151D+00, 2.96214640D+00, 3.14484296D+00, 4.05303745D+00, RbF 3 4.49830805D+00, 4.90433087D+00, 5.19858373D+00, 5.48079777D+00, RbF 4 5.94897752D+00, 6.25678498D+00, 6.53145731D+00, 6.73842360D+00, RbF 5 7.23398961D+00, 7.46725766D+00, 7.68778274D+00, 8.19560045D+00, RbF - 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00/ RbF - DATA TQ_SrF/ 40422 + 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00, 2.029 / RbF + DATA TQ_SrF/ 61023 1 1.000000000000, 1.130025122195, 1.338600120751, 1.807024896486, SrF 2 1.958199991244, 2.097449857201, 2.303124913247, 2.452450315603, SrF 3 2.679400178885, 2.896100269904, 3.124275134653, 3.375274966494, SrF @@ -4818,7 +4868,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.406900147451, 4.499750051604, 4.691349879513, 4.955475042361, SrF 7 5.118450142291, 5.281625071009, 5.548699899956, 5.756424873547, SrF 8 5.908975028107, 6.000000000000, 17*0.0D+00/ SrF - DATA Q_SrF/ 40422 + DATA Q_SrF/ 61023 1 1.75074899D+00, 1.87943374D+00, 2.08655602D+00, 2.55351364D+00, SrF 2 2.70467272D+00, 2.84511530D+00, 3.06195280D+00, 3.23530464D+00, SrF 3 3.53730157D+00, 3.87088421D+00, 4.26235485D+00, 4.73021186D+00, SrF @@ -4826,8 +4876,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.16896687D+00, 6.67024420D+00, 6.91611420D+00, 7.17308978D+00, SrF 6 7.42611597D+00, 7.66548470D+00, 8.09907012D+00, 8.58607916D+00, SrF 7 8.83976291D+00, 9.06854113D+00, 9.40510741D+00, 9.64529654D+00, SrF - 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00/ SrF - DATA TQ_YF/ 40422 + 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00, 3.944 / SrF + DATA TQ_YF/ 61023 1 1.000000000000, 1.133900206055, 1.347274851694, 1.879550116503, YF 2 2.036300131508, 2.180925151311, 2.405674867523, 2.550725066461, YF 3 2.759700167218, 2.956050148537, 3.190999781581, 3.314024755677, YF @@ -4837,7 +4887,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.846100073391, 4.993600108337, 5.144150284686, 5.291499699219, YF 8 5.574699869205, 5.822375188361, 5.931525051251, 6.000000000000, YF 9 15*0.0D+00/ YF - DATA Q_YF/ 40422 + DATA Q_YF/ 61023 1 1.38626092D+00, 1.51856299D+00, 1.73022928D+00, 2.26068204D+00, YF 2 2.41735395D+00, 2.56293579D+00, 2.79941280D+00, 2.96783591D+00, YF 3 3.24368208D+00, 3.54051420D+00, 3.93680981D+00, 4.15876107D+00, YF @@ -4846,8 +4896,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.82862360D+00, 7.06503917D+00, 7.28577840D+00, 7.65795099D+00, YF 7 7.97498584D+00, 8.20031762D+00, 8.40419726D+00, 8.58792819D+00, YF 8 8.91623960D+00, 9.18755031D+00, 9.30400992D+00, 9.37631818D+00, YF - 9 15*0.0D+00/ YF - DATA TQ_AgF/ 40422 + 9 15*0.0D+00, 3.372 / YF + DATA TQ_AgF/ 61023 1 1.000000000000, 1.122749961912, 1.319100144888, 1.780400150325, AgF 2 1.936574991511, 2.082225403076, 2.319174840907, 2.460849890665, AgF 3 2.607400061703, 2.748750206087, 3.007599711404, 3.279449833374, AgF @@ -4856,7 +4906,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.622775375411, 4.984399747778, 5.128424773794, 5.283050164389, AgF 7 5.573175110616, 5.779649771862, 5.917124598666, 6.000000000000, AgF 8 19*0.0D+00/ AgF - DATA Q_AgF/ 40422 + DATA Q_AgF/ 61023 1 1.42473112D+00, 1.54612836D+00, 1.74098289D+00, 2.20064988D+00, AgF 2 2.35670238D+00, 2.50319429D+00, 2.75247475D+00, 2.91732375D+00, AgF 3 3.10663211D+00, 3.30895405D+00, 3.72577041D+00, 4.21540728D+00, AgF @@ -4864,8 +4914,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.81535879D+00, 6.30169858D+00, 6.61229186D+00, 6.92183194D+00, AgF 6 7.18620635D+00, 7.74960013D+00, 7.93708175D+00, 8.12594519D+00, AgF 7 8.45886418D+00, 8.68455016D+00, 8.83118327D+00, 8.91847834D+00, AgF - 8 19*0.0D+00/ AgF - DATA TQ_CdF/ 40422 + 8 19*0.0D+00, 3.072 / AgF + DATA TQ_CdF/ 61023 1 1.000000000000, 1.125150012034, 1.325274831357, 1.805624854416, CdF 2 1.958750010864, 2.101725095895, 2.338874923647, 2.477899895829, CdF 3 2.610399733164, 2.736374937338, 3.121350169014, 3.429100107925, CdF @@ -4873,15 +4923,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.248000358843, 4.520050466722, 4.636899912064, 4.764375203522, CdF 6 4.908325116481, 5.047849732185, 5.366650116092, 5.620700042111, CdF 7 5.825749964489, 5.933125021625, 6.000000000000, 20*0.0D+00/ CdF - DATA Q_CdF/ 40422 + DATA Q_CdF/ 61023 1 1.72370553D+00, 1.84746530D+00, 2.04605424D+00, 2.52465244D+00, CdF 2 2.67760898D+00, 2.82130650D+00, 3.07023667D+00, 3.23114025D+00, CdF 3 3.39999690D+00, 3.57585387D+00, 4.19484237D+00, 4.75077950D+00, CdF 4 5.34401844D+00, 5.59947837D+00, 5.87850762D+00, 6.10761103D+00, CdF 5 6.35796311D+00, 6.92191581D+00, 7.15146695D+00, 7.38619976D+00, CdF 6 7.62974545D+00, 7.84514680D+00, 8.27681726D+00, 8.57996900D+00, CdF - 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00/ CdF - DATA TQ_InF/ 40422 + 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00, CdF + 8 2.618 / CdF + DATA TQ_InF/ 61023 1 1.000000000000, 1.130900138994, 1.340675173882, 1.824174969947, InF 2 1.980800027757, 2.124250121797, 2.332150394073, 2.482899993872, InF 3 2.698700031881, 2.928524988819, 3.169599987425, 3.313424861791, InF @@ -4891,7 +4942,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.713624866946, 4.869424997918, 5.014650262868, 5.166274747157, InF 8 5.309150226520, 5.585175005585, 5.818624938758, 5.930300250595, InF 9 6.000000000000, 14*0.0D+00/ InF - DATA Q_InF/ 40422 + DATA Q_InF/ 61023 1 1.43020340D+00, 1.55969154D+00, 1.76794007D+00, 2.24987472D+00, InF 2 2.40646356D+00, 2.55111065D+00, 2.77038423D+00, 2.94572365D+00, InF 3 3.23250395D+00, 3.58627319D+00, 4.00246429D+00, 4.26847233D+00, InF @@ -4900,8 +4951,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.81827064D+00, 7.06874257D+00, 7.30492479D+00, 7.52501974D+00, InF 7 7.90153664D+00, 8.19768937D+00, 8.43204602D+00, 8.64825778D+00, InF 8 8.83458677D+00, 9.16534955D+00, 9.42641791D+00, 9.54731483D+00, InF - 9 9.62177122D+00, 14*0.0D+00/ InF - DATA TQ_SnF/ 40422 + 9 9.62177122D+00, 14*0.0D+00, 1.524 / InF + DATA TQ_SnF/ 61023 1 1.000000000000, 1.058074909806, 1.147850049148, 1.392949936178, SnF 2 1.889124839599, 2.126874666933, 2.470800129348, 2.856349831085, SnF 3 2.998300289127, 3.140275301473, 3.319649754096, 3.448300082505, SnF @@ -4910,7 +4961,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.658425110852, 4.799975182364, 4.938474825514, 5.129324976396, SnF 7 5.325349886557, 5.597824929603, 5.843900028555, 5.939149721718, SnF 8 6.000000000000, 18*0.0D+00/ SnF - DATA Q_SnF/ 40422 + DATA Q_SnF/ 61023 1 1.73104930D+00, 1.78631548D+00, 1.87242116D+00, 2.11062634D+00, SnF 2 2.60069603D+00, 2.83825896D+00, 3.20855628D+00, 3.73905030D+00, SnF 3 3.97782744D+00, 4.24314804D+00, 4.61130944D+00, 4.89104122D+00, SnF @@ -4918,8 +4969,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.29610120D+00, 6.69958861D+00, 7.09921467D+00, 7.47974904D+00, SnF 6 7.88396274D+00, 8.15143318D+00, 8.38344894D+00, 8.66414834D+00, SnF 7 8.91972319D+00, 9.24306002D+00, 9.51666772D+00, 9.61947662D+00, SnF - 8 9.68445171D+00, 18*0.0D+00/ SnF - DATA TQ_SbF/ 40422 + 8 9.68445171D+00, 18*0.0D+00, 0.404 / SnF + DATA TQ_SbF/ 61023 1 1.000000000000, 1.124875006903, 1.323825007917, 1.815500076625, SbF 2 1.986200153589, 2.149399719977, 2.312949932904, 2.460299978377, SbF 3 2.569699750275, 2.681750012575, 2.809700352124, 2.998325284875, SbF @@ -4929,7 +4980,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.742600282619, 4.981649900604, 5.129750072069, 5.289175095020, SbF 8 5.571550019188, 5.815924790257, 5.929300151805, 6.000000000000, SbF 9 15*0.0D+00/ SbF - DATA Q_SbF/ 40422 + DATA Q_SbF/ 61023 1 1.88059378D+00, 2.00402337D+00, 2.20138725D+00, 2.69127823D+00, SbF 2 2.86180815D+00, 3.02592638D+00, 3.19659790D+00, 3.36632063D+00, SbF 3 3.50945748D+00, 3.67481277D+00, 3.88653568D+00, 4.23365794D+00, SbF @@ -4938,8 +4989,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.99479340D+00, 7.35021279D+00, 7.65802975D+00, 7.92638553D+00, SbF 7 8.18345132D+00, 8.53746048D+00, 8.72740125D+00, 8.91786388D+00, SbF 8 9.23570250D+00, 9.49908491D+00, 9.61877019D+00, 9.69276484D+00, SbF - 9 15*0.0D+00/ SbF - DATA TQ_IF/ 40422 + 9 15*0.0D+00, 2.433 / SbF + DATA TQ_IF/ 61023 1 1.000000000000, 1.135050226147, 1.350724932316, 1.874999983185, IF 2 2.030249780792, 2.173524866905, 2.388600041937, 2.535099873527, IF 3 2.742725274642, 2.950374891691, 3.163175260707, 3.344475174646, IF @@ -4948,7 +4999,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.131649849078, 4.231899949266, 4.322075125348, 4.519000252482, IF 7 4.678499984500, 4.849225210664, 5.019100269867, 5.190749746583, IF 8 5.528749942393, 5.847099925701, 6.000000000000, 16*0.0D+00/ IF - DATA Q_IF/ 40422 + DATA Q_IF/ 61023 1 1.40259072D+00, 1.53609221D+00, 1.75011516D+00, 2.27267473D+00, IF 2 2.42787918D+00, 2.57223724D+00, 2.79878684D+00, 2.96888107D+00, IF 3 3.24303946D+00, 3.55824884D+00, 3.91817209D+00, 4.24887290D+00, IF @@ -4956,22 +5007,24 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.37987017D+00, 5.68785797D+00, 6.04817567D+00, 6.30831352D+00, IF 6 6.55150565D+00, 6.86738917D+00, 7.11907092D+00, 7.57162363D+00, IF 7 7.86231653D+00, 8.12426125D+00, 8.35344963D+00, 8.56560939D+00, IF - 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00/ IF - DATA TQ_CsF/ 40422 + 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00, IF + 9 6.189 / IF + DATA TQ_CsF/ 61023 1 1.000000000000, 1.285624854204, 1.679999837588, 1.813150019064, CsF 2 1.939875038165, 2.274674677439, 2.510150221379, 2.845300204581, CsF 3 3.074274928977, 3.320099719267, 3.523224919192, 3.654299853476, CsF 4 3.773974783792, 3.967549723270, 4.102349990465, 4.242825270793, CsF 5 4.366725142225, 4.728474788159, 4.937000075849, 5.145100444679, CsF 6 5.629274951627, 5.849175196343, 6.000000000000, 24*0.0D+00/ CsF - DATA Q_CsF/ 40422 + DATA Q_CsF/ 61023 1 1.58157504D+00, 1.86538612D+00, 2.25869211D+00, 2.39187350D+00, CsF 2 2.51969950D+00, 2.88469654D+00, 3.19367409D+00, 3.72177042D+00, CsF 3 4.13050221D+00, 4.60279045D+00, 5.02103161D+00, 5.31047027D+00, CsF 4 5.59042327D+00, 6.05647048D+00, 6.36349399D+00, 6.64848261D+00, CsF 5 6.86674723D+00, 7.36618889D+00, 7.60294330D+00, 7.82679941D+00, CsF - 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00/ CsF - DATA TQ_BaF/ 40422 + 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00, CsF + 7 8.693 / CsF + DATA TQ_BaF/ 61023 1 1.000000000000, 1.129675112516, 1.339750156452, 1.780350158983, BaF 2 1.932799891915, 2.072350186777, 2.274824653015, 2.429325149731, BaF 3 2.551050014848, 2.670549987181, 2.902025059028, 3.122625402406, BaF @@ -4981,7 +5034,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.645750318223, 4.795549991881, 4.954525015834, 5.111750028511, BaF 8 5.262874890710, 5.559525316006, 5.813674805421, 5.927749824957, BaF 9 6.000000000000, 14*0.0D+00/ BaF - DATA Q_BaF/ 40422 + DATA Q_BaF/ 61023 1 1.81460707D+00, 1.94313072D+00, 2.15194775D+00, 2.59133424D+00, BaF 2 2.74379145D+00, 2.88460825D+00, 3.09825720D+00, 3.27803261D+00, BaF 3 3.43446138D+00, 3.60193490D+00, 3.96339237D+00, 4.34576443D+00, BaF @@ -4990,8 +5043,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.99468697D+00, 7.26724312D+00, 7.54236855D+00, 7.80221843D+00, BaF 7 8.25086676D+00, 8.54163581D+00, 8.80887510D+00, 9.04287057D+00, BaF 8 9.24762562D+00, 9.61165833D+00, 9.89831135D+00, 1.00221528D+01, BaF - 9 1.00994503D+01, 14*0.0D+00/ BaF - DATA TQ_LaF/ 40422 + 9 1.00994503D+01, 14*0.0D+00, 6.351 / BaF + DATA TQ_LaF/ 61023 1 1.000000000000, 1.121124915179, 1.312174984337, 1.829624903091, LaF 2 1.968500046962, 2.109374772024, 2.436300183673, 2.561925100420, LaF 3 2.699574880996, 2.896475208140, 3.125449937737, 3.390500269762, LaF @@ -5000,7 +5053,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.812175059018, 4.911700209042, 5.139625249453, 5.274774668690, LaF 7 5.410800018331, 5.615599907698, 5.854549604042, 6.000000000000, LaF 8 19*0.0D+00/ LaF - DATA Q_LaF/ 40422 + DATA Q_LaF/ 61023 1 1.45688551D+00, 1.57676843D+00, 1.76645187D+00, 2.28225087D+00, LaF 2 2.42102608D+00, 2.56248810D+00, 2.91083049D+00, 3.06289823D+00, LaF 3 3.24619215D+00, 3.53889920D+00, 3.91782587D+00, 4.39384583D+00, LaF @@ -5008,8 +5061,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.39819145D+00, 6.63762134D+00, 6.80392740D+00, 6.95969176D+00, LaF 6 7.13597473D+00, 7.27481724D+00, 7.54795892D+00, 7.69345254D+00, LaF 7 7.83535029D+00, 8.04673482D+00, 8.29279348D+00, 8.44209727D+00, LaF - 8 19*0.0D+00/ LaF - DATA TQ_HoF/ 40422 + 8 19*0.0D+00, 1.246 / LaF + DATA TQ_HoF/ 61023 1 1.000000000000, 1.103249986840, 1.267924951079, 1.789949971196, HoF 2 2.078425188535, 2.245274937755, 2.503324760913, 2.666024794102, HoF 3 2.832025356554, 3.114299898653, 3.377474590560, 3.488849948485, HoF @@ -5018,7 +5071,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.397849970249, 4.478199851372, 4.634925205276, 4.975875242034, HoF 7 5.130899967016, 5.288375235705, 5.577650320602, 5.834950034034, HoF 8 6.000000000000, 18*0.0D+00/ HoF - DATA Q_HoF/ 40422 + DATA Q_HoF/ 61023 1 1.42881968D+00, 1.53091557D+00, 1.69423850D+00, 2.21426815D+00, HoF 2 2.50269116D+00, 2.67217952D+00, 2.95610063D+00, 3.16169382D+00, HoF 3 3.39759755D+00, 3.85437376D+00, 4.32954948D+00, 4.54205533D+00, HoF @@ -5026,8 +5079,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.75062338D+00, 6.13238974D+00, 6.34258613D+00, 6.56378042D+00, HoF 6 6.75730438D+00, 6.94314211D+00, 7.26000132D+00, 7.78481849D+00, HoF 7 7.97881611D+00, 8.16242870D+00, 8.48171809D+00, 8.75507445D+00, HoF - 8 8.92704702D+00, 18*0.0D+00/ HoF - DATA TQ_YbF/ 40422 + 8 8.92704702D+00, 18*0.0D+00, 4.937 / HoF + DATA TQ_YbF/ 61023 1 1.000000000000, 1.126850040191, 1.328774901940, 1.808649925588, YbF 2 1.956074939101, 2.093424936327, 2.438599805189, 2.619724920709, YbF 3 2.803725020228, 3.037900309053, 3.329774955417, 3.442575118814, YbF @@ -5036,7 +5089,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.647150084090, 4.794424961072, 4.996775256092, 5.139250169218, YbF 7 5.295025081416, 5.579500020938, 5.800300142117, 5.924225021693, YbF 8 6.000000000000, 18*0.0D+00/ YbF - DATA Q_YbF/ 40422 + DATA Q_YbF/ 61023 1 1.76669447D+00, 1.89228004D+00, 2.09282928D+00, 2.57123524D+00, YbF 2 2.71864770D+00, 2.85712747D+00, 3.23461081D+00, 3.46924579D+00, YbF 3 3.73981168D+00, 4.12606763D+00, 4.65863383D+00, 4.87709167D+00, YbF @@ -5044,8 +5097,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.48964924D+00, 6.71526998D+00, 6.95036706D+00, 7.43371890D+00, YbF 6 7.82358035D+00, 8.08504254D+00, 8.38729279D+00, 8.57416858D+00, YbF 7 8.76414579D+00, 9.08920199D+00, 9.32967275D+00, 9.46153120D+00, YbF - 8 9.54128735D+00, 18*0.0D+00/ YbF - DATA TQ_LuF/ 40422 + 8 9.54128735D+00, 18*0.0D+00, 5.128 / YbF + DATA TQ_LuF/ 61023 1 1.000000000000, 1.134250215140, 1.348849889619, 1.868074848912, LuF 2 2.025249666425, 2.169975051773, 2.391600077325, 2.539874979087, LuF 3 2.761424985046, 2.976350157438, 3.216099959531, 3.425150179813, LuF @@ -5055,7 +5108,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 5.007674739923, 5.152725100542, 5.303850059830, 5.445049683121, LuF 8 5.585649927399, 5.845250232515, 5.939774618372, 6.000000000000, LuF 9 15*0.0D+00/ LuF - DATA Q_LuF/ 40422 + DATA Q_LuF/ 61023 1 1.42130872D+00, 1.55408389D+00, 1.76710531D+00, 2.28468502D+00, LuF 2 2.44179940D+00, 2.58752924D+00, 2.82081464D+00, 2.99315625D+00, LuF 3 3.28760312D+00, 3.61730471D+00, 4.02804291D+00, 4.41516101D+00, LuF @@ -5064,8 +5117,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.88963317D+00, 7.16150611D+00, 7.42074479D+00, 7.84297754D+00, LuF 7 8.40007369D+00, 8.59553239D+00, 8.78218501D+00, 8.94718157D+00, LuF 8 9.10568642D+00, 9.38821282D+00, 9.48866835D+00, 9.55214201D+00, LuF - 9 15*0.0D+00/ LuF - DATA TQ_HgF/ 40422 + 9 15*0.0D+00, 2.416 / LuF + DATA TQ_HgF/ 61023 1 1.000000000000, 1.123999988377, 1.316900102423, 1.832049980782, HgF 2 1.964100124302, 2.088824891053, 2.412175314075, 2.572625215189, HgF 3 2.727100020587, 3.101075194208, 3.285349931722, 3.463774890715, HgF @@ -5074,7 +5127,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.597549845921, 4.696975106283, 4.797499653393, 4.946425008513, HgF 7 5.075774976199, 5.395275420450, 5.641525086924, 5.834475114732, HgF 8 5.936500160225, 6.000000000000, 17*0.0D+00/ HgF - DATA Q_HgF/ 40422 + DATA Q_HgF/ 61023 1 1.72049414D+00, 1.84310453D+00, 2.03449753D+00, 2.54779256D+00, HgF 2 2.67984150D+00, 2.80569989D+00, 3.15798373D+00, 3.36180985D+00, HgF 3 3.58137760D+00, 4.19766981D+00, 4.53619329D+00, 4.88322053D+00, HgF @@ -5082,8 +5135,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.05368997D+00, 6.33493429D+00, 6.61025214D+00, 6.88552490D+00, HgF 6 7.19656252D+00, 7.39464232D+00, 7.58510905D+00, 7.84598971D+00, HgF 7 8.05221678D+00, 8.49621745D+00, 8.79499708D+00, 9.01320930D+00, HgF - 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00/ HgF - DATA TQ_TlF/ 40422 + 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00, 1.961 / HgF + DATA TQ_TlF/ 61023 1 1.000000000000, 1.126000026113, 1.326474850914, 1.793675047275, TlF 2 1.938550025857, 2.073850004421, 2.414799990500, 2.599050175659, TlF 3 2.785800018940, 3.058550115066, 3.352324999782, 3.477200016296, TlF @@ -5092,7 +5145,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.499675064028, 4.643100043032, 4.795599983202, 4.951650155510, TlF 7 5.104224664297, 5.260950078817, 5.558300046726, 5.799350051359, TlF 8 5.922949753078, 6.000000000000, 17*0.0D+00/ TlF - DATA Q_TlF/ 40422 + DATA Q_TlF/ 61023 1 1.49953753D+00, 1.62437684D+00, 1.82358727D+00, 2.28945243D+00, TlF 2 2.43434001D+00, 2.57081134D+00, 2.94371477D+00, 3.18245493D+00, TlF 3 3.45769920D+00, 3.91272649D+00, 4.45722767D+00, 4.70330261D+00, TlF @@ -5100,8 +5153,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.04043396D+00, 6.45114612D+00, 6.65041704D+00, 6.86353423D+00, TlF 6 7.21828065D+00, 7.51600281D+00, 7.78908968D+00, 8.03463689D+00, TlF 7 8.25139634D+00, 8.45685651D+00, 8.81392209D+00, 9.08273679D+00, TlF - 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00/ TlF - DATA TQ_PbF/ 40422 + 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00, 3.526 / TlF + DATA TQ_PbF/ 61023 1 1.000000000000, 1.107475060417, 1.280450148144, 1.775175095844, PbF 2 1.931699865162, 2.076475126357, 2.309900407070, 2.453875104312, PbF 3 2.618650102609, 2.780524838744, 2.987625160424, 3.223575084847, PbF @@ -5110,7 +5163,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.616750145624, 4.769000235888, 4.972174904872, 5.118650109805, PbF 7 5.278824932539, 5.569699747098, 5.793724804923, 5.921724791142, PbF 8 6.000000000000, 18*0.0D+00/ PbF - DATA Q_PbF/ 40422 + DATA Q_PbF/ 61023 1 2.10505399D+00, 2.20839920D+00, 2.37653938D+00, 2.86459983D+00, PbF 2 3.02031289D+00, 3.16550489D+00, 3.41064096D+00, 3.57799510D+00, PbF 3 3.79230179D+00, 4.02833741D+00, 4.36388942D+00, 4.78375864D+00, PbF @@ -5118,8 +5171,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.44762953D+00, 6.93402165D+00, 7.26526698D+00, 7.66286545D+00, PbF 6 8.00531406D+00, 8.27240340D+00, 8.57758438D+00, 8.77269732D+00, PbF 7 8.97115321D+00, 9.30750643D+00, 9.55318215D+00, 9.68996054D+00, PbF - 8 9.77259800D+00, 18*0.0D+00/ PbF - DATA TQ_LiNa/ 40422 + 8 9.77259800D+00, 18*0.0D+00, 3.028 / PbF + DATA TQ_LiNa/ 61023 1 1.000000000000, 1.111400173935, 1.282899814853, 1.664649956788, LiNa 2 1.878375077575, 2.019450346867, 2.166799663631, 2.364074930224, LiNa 3 2.559750360866, 2.743525138642, 2.926849884862, 3.076475131597, LiNa @@ -5127,15 +5180,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 3.730624691088, 3.839525046765, 4.070974917042, 4.302274819651, LiNa 6 4.490424855604, 4.683525109326, 4.878599821331, 5.080725080187, LiNa 7 5.501549748610, 5.823800003753, 6.000000000000, 20*0.0D+00/ LiNa - DATA Q_LiNa/ 40422 + DATA Q_LiNa/ 61023 1 1.25451935D+00, 1.36405553D+00, 1.53347742D+00, 1.91288409D+00, LiNa 2 2.12928173D+00, 2.28015177D+00, 2.45193808D+00, 2.71284883D+00, LiNa 3 3.00850527D+00, 3.31578471D+00, 3.64615241D+00, 3.93223369D+00, LiNa 4 4.31784320D+00, 4.49538227D+00, 4.66282037D+00, 5.13608850D+00, LiNa 5 5.38173339D+00, 5.60598968D+00, 6.02327521D+00, 6.37301668D+00, LiNa 6 6.62274801D+00, 6.85742735D+00, 7.07970409D+00, 7.29981891D+00, LiNa - 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00/ LiNa - DATA TQ_AsP/ 40422 + 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00, LiNa + 8 1.759 / LiNa + DATA TQ_AsP/ 61023 1 1.000000000000, 1.139749870261, 1.365574794308, 1.865674800560, AsP 2 2.019750411297, 2.163425226108, 2.520725333109, 2.696775077608, AsP 3 2.871375177417, 3.179275135091, 3.496950297409, 3.628049693391, AsP @@ -5144,7 +5198,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.604424631003, 4.736975079769, 4.906525046484, 5.048149798183, AsP 7 5.194899719728, 5.336324825960, 5.600225355060, 5.826550129398, AsP 8 5.933325062916, 6.000000000000, 17*0.0D+00/ AsP - DATA Q_AsP/ 40422 + DATA Q_AsP/ 61023 1 1.56249981D+00, 1.70115187D+00, 1.92581160D+00, 2.42479934D+00, AsP 2 2.57886264D+00, 2.72353397D+00, 3.11336285D+00, 3.34084167D+00, AsP 3 3.59557776D+00, 4.10631047D+00, 4.69340868D+00, 4.94932083D+00, AsP @@ -5152,8 +5206,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.19747558D+00, 6.60565289D+00, 6.81189940D+00, 7.02615986D+00, AsP 6 7.36668211D+00, 7.64421074D+00, 7.93985384D+00, 8.14994573D+00, AsP 7 8.34495626D+00, 8.51916462D+00, 8.82342847D+00, 9.07133136D+00, AsP - 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00/ AsP - DATA TQ_SbP/ 40422 + 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00, 2.590 / AsP + DATA TQ_SbP/ 61023 1 1.000000000000, 1.358325108317, 1.809549937193, 1.955124920985, SbP 2 2.091824848729, 2.431924971884, 2.604374648379, 2.775099640033, SbP 3 3.092824819146, 3.417074620643, 3.551424961719, 3.675000188974, SbP @@ -5162,7 +5216,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.704550002999, 5.037650363924, 5.180750187230, 5.330024929875, SbP 7 5.600700273945, 5.829075079706, 5.934175238405, 6.000000000000, SbP 8 19*0.0D+00/ SbP - DATA Q_SbP/ 40422 + DATA Q_SbP/ 61023 1 1.69773470D+00, 2.05443165D+00, 2.50488623D+00, 2.65051439D+00, SbP 2 2.78835100D+00, 3.15934659D+00, 3.38069948D+00, 3.62769506D+00, SbP 3 4.15196807D+00, 4.74971636D+00, 5.01107514D+00, 5.25829099D+00, SbP @@ -5170,8 +5224,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.64850047D+00, 6.85845191D+00, 7.07609971D+00, 7.40272911D+00, SbP 6 7.67774162D+00, 8.21079308D+00, 8.39981741D+00, 8.58307542D+00, SbP 7 8.89370616D+00, 9.14261225D+00, 9.25445967D+00, 9.32383465D+00, SbP - 8 19*0.0D+00/ SbP - DATA TQ_BeS/ 40422 + 8 19*0.0D+00, 2.484 / SbP + DATA TQ_BeS/ 61023 1 1.000000000000, 1.075924835842, 1.193325128143, 1.533524827540, BeS 2 2.121225141670, 2.265025341902, 2.403025055303, 2.733149957719, BeS 3 2.923624898216, 3.097524859364, 3.206775295604, 3.316574908184, BeS @@ -5180,7 +5234,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.365274819366, 4.476900062935, 4.580675070708, 4.895200434886, BeS 7 5.066549918407, 5.236900058758, 5.552549783353, 5.816749968006, BeS 8 5.929225135990, 6.000000000000, 17*0.0D+00/ BeS - DATA Q_BeS/ 40422 + DATA Q_BeS/ 61023 1 9.62368670D-01, 1.03564814D+00, 1.14977576D+00, 1.48428488D+00, BeS 2 2.06862142D+00, 2.21236134D+00, 2.35166819D+00, 2.71355805D+00, BeS 3 2.96120755D+00, 3.21827436D+00, 3.39478012D+00, 3.58547264D+00, BeS @@ -5188,8 +5242,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.95594538D+00, 5.45273230D+00, 5.92731643D+00, 6.20464180D+00, BeS 6 6.46550081D+00, 6.73178757D+00, 6.95039131D+00, 7.48100586D+00, BeS 7 7.71594856D+00, 7.92901909D+00, 8.29295999D+00, 8.57959442D+00, BeS - 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00/ BeS - DATA TQ_BS/ 40422 + 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00, 2.439 / BeS + DATA TQ_BS/ 61023 1 1.000000000000, 1.135500149987, 1.352474972840, 2.011150032920, BS 2 2.209325165169, 2.399749648894, 2.539275083395, 2.680275261854, BS 3 2.869874912712, 3.034974843933, 3.203825128319, 3.374275127538, BS @@ -5198,7 +5252,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.388575042314, 4.489299886104, 4.586024855264, 4.767724970119, BS 7 5.037400367760, 5.179975308652, 5.321174951451, 5.592649752649, BS 8 5.810850285277, 5.927524777511, 6.000000000000, 16*0.0D+00/ BS - DATA Q_BS/ 40422 + DATA Q_BS/ 61023 1 1.26094606D+00, 1.39200028D+00, 1.60421778D+00, 2.25727096D+00, BS 2 2.45495052D+00, 2.64566418D+00, 2.78802645D+00, 2.93898032D+00, BS 3 3.16353670D+00, 3.38604861D+00, 3.64067868D+00, 3.92267620D+00, BS @@ -5206,8 +5260,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.27746477D+00, 5.55695316D+00, 6.02656246D+00, 6.26267615D+00, BS 6 6.49794523D+00, 6.78949313D+00, 7.04584118D+00, 7.46383182D+00, BS 7 7.95871140D+00, 8.17820992D+00, 8.37641347D+00, 8.72073147D+00, BS - 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00/ BS - DATA TQ_MgS/ 40422 + 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00, BS + 9 2.589 / BS + DATA TQ_MgS/ 61023 1 1.000000000000, 1.123499977791, 1.321525192782, 1.782499786668, MgS 2 1.943050133937, 2.089725081096, 2.334125182113, 2.484974678255, MgS 3 2.615974968656, 2.744125036642, 3.024174767133, 3.285900044371, MgS @@ -5215,15 +5270,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.162150301855, 4.296699776413, 4.443774888584, 4.582225391464, MgS 6 4.938374842048, 5.095850126899, 5.255350060878, 5.563724788310, MgS 7 5.773474869611, 5.915024949634, 6.000000000000, 20*0.0D+00/ MgS - DATA Q_MgS/ 40422 + DATA Q_MgS/ 61023 1 1.42094537D+00, 1.54307299D+00, 1.73958089D+00, 2.19891312D+00, MgS 2 2.35932312D+00, 2.50677540D+00, 2.76382007D+00, 2.94018130D+00, MgS 3 3.10982139D+00, 3.29189003D+00, 3.74102175D+00, 4.21201514D+00, MgS 4 4.67715548D+00, 5.14398696D+00, 5.42606368D+00, 5.71469038D+00, MgS 5 6.17166160D+00, 6.50282582D+00, 6.82949842D+00, 7.09648934D+00, MgS 6 7.63649186D+00, 7.83484388D+00, 8.02364996D+00, 8.36895284D+00, MgS - 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00/ MgS - DATA TQ_AlS/ 40422 + 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00, MgS + 8 0.839 / MgS + DATA TQ_AlS/ 61023 1 1.000000000000, 1.125850023628, 1.328049882424, 1.804324819082, AlS 2 1.982625076761, 2.143750191011, 2.406775107370, 2.559525314363, AlS 3 2.724675297365, 2.885675112195, 3.090924995921, 3.362500191897, AlS @@ -5232,7 +5288,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.526349914942, 4.696299965986, 5.003274746915, 5.150874788713, AlS 7 5.306300088328, 5.584175173932, 5.801749895775, 5.924225021693, AlS 8 6.000000000000, 18*0.0D+00/ AlS - DATA Q_AlS/ 40422 + DATA Q_AlS/ 61023 1 1.70304761D+00, 1.82743722D+00, 2.02802818D+00, 2.50255507D+00, AlS 2 2.68064964D+00, 2.84241131D+00, 3.11887942D+00, 3.29827967D+00, AlS 3 3.51607041D+00, 3.75368916D+00, 4.08933739D+00, 4.57902258D+00, AlS @@ -5240,8 +5296,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.83151967D+00, 6.13915554D+00, 6.59648926D+00, 6.95746019D+00, AlS 6 7.37783234D+00, 7.73683457D+00, 8.25495321D+00, 8.46331665D+00, AlS 7 8.66526629D+00, 8.99737346D+00, 9.24065826D+00, 9.37327626D+00, AlS - 8 9.45413632D+00, 18*0.0D+00/ AlS - DATA TQ_SiS/ 40422 + 8 9.45413632D+00, 18*0.0D+00, 2.806 / AlS + DATA TQ_SiS/ 61023 1 1.000000000000, 1.144074961819, 1.375050008939, 1.938675027018, SiS 2 2.106274803601, 2.257974791479, 2.483499902609, 2.641700062816, SiS 3 2.876749704798, 3.119299988514, 3.351200188182, 3.576150055446, SiS @@ -5251,7 +5307,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.751974678652, 4.878349765149, 5.023574853872, 5.165874813136, SiS 8 5.313674796332, 5.592024802233, 5.846724987893, 5.939724626639, SiS 9 6.000000000000, 14*0.0D+00/ SiS - DATA Q_SiS/ 40422 + DATA Q_SiS/ 61023 1 1.36719528D+00, 1.50949040D+00, 1.73860838D+00, 2.30038454D+00, SiS 2 2.46790351D+00, 2.62061013D+00, 2.85812281D+00, 3.04299363D+00, SiS 3 3.35963027D+00, 3.73957160D+00, 4.14365497D+00, 4.56444009D+00, SiS @@ -5260,8 +5316,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.64871862D+00, 6.92436964D+00, 7.21582402D+00, 7.48108936D+00, SiS 7 7.94604461D+00, 8.20308898D+00, 8.45920465D+00, 8.68004287D+00, SiS 8 8.88672649D+00, 9.23478264D+00, 9.52461846D+00, 9.62621337D+00, SiS - 9 9.69117333D+00, 14*0.0D+00/ SiS - DATA TQ_PS/ 40422 + 9 9.69117333D+00, 14*0.0D+00, 2.679 / SiS + DATA TQ_PS/ 61023 1 1.000000000000, 1.110625155617, 1.289724942521, 1.694425167396, PS 2 1.810599957639, 1.927899785529, 2.080800102610, 2.235974871815, PS 3 2.463324797826, 2.678950081801, 3.029324857968, 3.380225069137, PS @@ -5270,7 +5326,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.480949758763, 4.615874959833, 4.745650018015, 4.939474660177, PS 7 5.145125440562, 5.269425329645, 5.391825035516, 5.594250099159, PS 8 5.863999932477, 6.000000000000, 17*0.0D+00/ PS - DATA Q_PS/ 40422 + DATA Q_PS/ 61023 1 1.69585598D+00, 1.80098348D+00, 1.97366753D+00, 2.37079528D+00, PS 2 2.48612754D+00, 2.60407091D+00, 2.76365812D+00, 2.93861496D+00, PS 3 3.22816673D+00, 3.54184689D+00, 4.12348502D+00, 4.77027978D+00, PS @@ -5278,8 +5334,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.12134868D+00, 6.39447838D+00, 6.81684578D+00, 7.03521874D+00, PS 6 7.25870728D+00, 7.56701803D+00, 7.82947525D+00, 8.15924977D+00, PS 7 8.44532269D+00, 8.59817048D+00, 8.74018030D+00, 8.96461635D+00, PS - 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00/ PS - DATA TQ_CaS/ 40422 + 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00, 2.790 / PS + DATA TQ_CaS/ 61023 1 1.000000000000, 1.127750058032, 1.331299960803, 1.784799831926, CaS 2 1.926349963439, 2.059400301044, 2.396225244906, 2.570574823885, CaS 3 2.746450199409, 3.003824862119, 3.314499671670, 3.434700344482, CaS @@ -5287,15 +5343,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.194649759092, 4.326500123487, 4.484324778947, 4.633374870756, CaS 6 4.976375158879, 5.127099633724, 5.284299958713, 5.574499900865, CaS 7 5.792974648388, 5.921574816858, 6.000000000000, 20*0.0D+00/ CaS - DATA Q_CaS/ 40422 + DATA Q_CaS/ 61023 1 1.59957069D+00, 1.72639061D+00, 1.92893181D+00, 2.38140866D+00, CaS 2 2.52300464D+00, 2.65720831D+00, 3.02477262D+00, 3.24872735D+00, CaS 3 3.50406981D+00, 3.92544202D+00, 4.49142090D+00, 4.72373111D+00, CaS 4 4.95213643D+00, 5.46097386D+00, 5.74818321D+00, 6.04460514D+00, CaS 5 6.51710434D+00, 6.86006638D+00, 7.23127995D+00, 7.53364965D+00, CaS 6 8.08094683D+00, 8.27971457D+00, 8.47273242D+00, 8.80629497D+00, CaS - 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00/ CaS - DATA TQ_ScS/ 40422 + 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00, CaS + 8 3.208 / CaS + DATA TQ_ScS/ 61023 1 1.000000000000, 1.132975182043, 1.350249921316, 1.804874832569, ScS 2 1.966900195972, 2.117175220686, 2.364174914340, 2.509675175154, ScS 3 2.651950033877, 2.787500384878, 3.024174767133, 3.303625012611, ScS @@ -5304,7 +5361,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.659199989571, 4.974675318052, 5.131024944609, 5.298549879549, ScS 7 5.586274824523, 5.845800141300, 5.939224709317, 6.000000000000, ScS 8 19*0.0D+00/ ScS - DATA Q_ScS/ 40422 + DATA Q_ScS/ 61023 1 1.89875620D+00, 2.03075759D+00, 2.24696279D+00, 2.70052049D+00, ScS 2 2.86243545D+00, 3.01343296D+00, 3.27281728D+00, 3.44215389D+00, ScS 3 3.62569719D+00, 3.81841781D+00, 4.19312992D+00, 4.68406887D+00, ScS @@ -5312,8 +5369,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.20221886D+00, 6.63138278D+00, 6.94600802D+00, 7.31016634D+00, ScS 6 7.61368983D+00, 8.12036841D+00, 8.33412088D+00, 8.54491751D+00, ScS 7 8.87793174D+00, 9.15940370D+00, 9.25804774D+00, 9.32166692D+00, ScS - 8 19*0.0D+00/ ScS - DATA TQ_TiS/ 40422 + 8 19*0.0D+00, 3.743 / ScS + DATA TQ_TiS/ 61023 1 1.000000000000, 1.089475150553, 1.201549842329, 1.331999974742, TiS 2 1.534174842546, 1.702749874969, 1.866224811971, 2.040374906019, TiS 3 2.186200197371, 2.312475016637, 2.476100189864, 2.625274954355, TiS @@ -5322,7 +5379,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.203450184669, 4.340874999418, 4.484149808738, 4.618200182854, TiS 7 4.987150106352, 5.137324826301, 5.297249706749, 5.582600440331, TiS 8 5.834875046776, 6.000000000000, 17*0.0D+00/ TiS - DATA Q_TiS/ 40422 + DATA Q_TiS/ 61023 1 1.86822166D+00, 1.95232660D+00, 2.05915209D+00, 2.18578288D+00, TiS 2 2.39177844D+00, 2.58177833D+00, 2.78775132D+00, 3.02685873D+00, TiS 3 3.23504375D+00, 3.41805249D+00, 3.66074854D+00, 3.89162393D+00, TiS @@ -5330,22 +5387,23 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.52821247D+00, 6.01895068D+00, 6.33940549D+00, 6.65793105D+00, TiS 6 7.17972392D+00, 7.53587465D+00, 7.86740046D+00, 8.13400827D+00, TiS 7 8.69028953D+00, 8.87181146D+00, 9.05297420D+00, 9.36214642D+00, TiS - 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00/ TiS - DATA TQ_CrS/ 40422 + 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00, 1.736 / TiS + DATA TQ_CrS/ 61023 1 1.000000000000, 1.300700060088, 1.850649915324, 2.116675113850, CrS 2 2.261050049035, 2.490199824639, 2.639800297671, 2.792974641935, CrS 3 3.298874951156, 3.528250031802, 3.769225295452, 3.890350297296, CrS 4 4.009275081105, 4.339675068625, 4.510000229761, 4.675100189429, CrS 5 4.851250170731, 5.101050194076, 5.326050035644, 5.585125013815, CrS 6 5.808525114678, 5.926549929076, 6.000000000000, 24*0.0D+00/ CrS - DATA Q_CrS/ 40422 + DATA Q_CrS/ 61023 1 1.54086976D+00, 1.83946468D+00, 2.38790347D+00, 2.65416814D+00, CrS 2 2.80140570D+00, 3.05286280D+00, 3.23854562D+00, 3.45062674D+00, CrS 3 4.29051526D+00, 4.72299439D+00, 5.20949515D+00, 5.46998141D+00, CrS 4 5.73468958D+00, 6.47241241D+00, 6.82463859D+00, 7.13408007D+00, CrS 5 7.42818660D+00, 7.79134040D+00, 8.07916200D+00, 8.38128633D+00, CrS - 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00/ CrS - DATA TQ_CuS/ 40422 + 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00, CrS + 7 1.649 / CrS + DATA TQ_CuS/ 61023 1 1.000000000000, 1.096699836590, 1.252275061566, 1.692675115283, CuS 2 1.822475250209, 1.959375033160, 2.076975229630, 2.227749902995, CuS 3 2.327125257811, 2.436325179385, 2.574124966500, 2.764200179270, CuS @@ -5354,7 +5412,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.264650263702, 4.372125334216, 4.479199687264, 4.648274900381, CuS 7 4.869050058906, 5.041699689860, 5.234999657221, 5.499525094491, CuS 8 5.728374832890, 5.898674852935, 6.000000000000, 16*0.0D+00/ CuS - DATA Q_CuS/ 40422 + DATA Q_CuS/ 61023 1 1.88205231D+00, 1.97562550D+00, 2.12742065D+00, 2.56222222D+00, CuS 2 2.69128988D+00, 2.82858293D+00, 2.95011528D+00, 3.11932702D+00, CuS 3 3.24496959D+00, 3.39950054D+00, 3.61909449D+00, 3.95760828D+00, CuS @@ -5362,8 +5420,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.92164347D+00, 6.17432674D+00, 6.43586841D+00, 6.83918702D+00, CuS 6 7.12038377D+00, 7.34058713D+00, 7.54060335D+00, 7.81692745D+00, CuS 7 8.12094068D+00, 8.33165552D+00, 8.55296938D+00, 8.84218542D+00, CuS - 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00/ CuS - DATA TQ_GeS/ 40422 + 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00, CuS + 9 2.047 / CuS + DATA TQ_GeS/ 61023 1 1.000000000000, 1.138599840225, 1.362625160538, 1.851099921023, GeS 2 2.003974901572, 2.146250235652, 2.363175073177, 2.501624728420, GeS 3 2.680200274529, 2.857425068923, 3.164700000042, 3.481874950945, GeS @@ -5372,7 +5431,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.452575328537, 4.599300243124, 4.742875236297, 5.047999765184, GeS 7 5.195099724633, 5.339800101963, 5.605574681342, 5.847099925701, GeS 8 5.940349655064, 6.000000000000, 17*0.0D+00/ GeS - DATA Q_GeS/ 40422 + DATA Q_GeS/ 61023 1 1.57594567D+00, 1.71348945D+00, 1.93639049D+00, 2.42379824D+00, GeS 2 2.57667316D+00, 2.71999192D+00, 2.94820510D+00, 3.10816206D+00, GeS 3 3.33936826D+00, 3.59878307D+00, 4.10977402D+00, 4.69646922D+00, GeS @@ -5380,8 +5439,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.91957231D+00, 6.19012610D+00, 6.58743875D+00, 6.79291629D+00, GeS 6 7.00756993D+00, 7.36648598D+00, 7.66723929D+00, 8.17400448D+00, GeS 7 8.37587017D+00, 8.55861508D+00, 8.86909915D+00, 9.13439294D+00, GeS - 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00/ GeS - DATA TQ_AsS/ 40422 + 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00, 0.666 / GeS + DATA TQ_AsS/ 61023 1 1.000000000000, 1.150675113659, 1.414649943354, 1.854224984004, AsS 2 2.005125102688, 2.148924797364, 2.356374833867, 2.498175288810, AsS 3 2.653325008918, 2.805675183831, 3.094825232240, 3.408950019304, AsS @@ -5390,7 +5449,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.542674565592, 4.671299865470, 5.008849983610, 5.159824863799, AsS 7 5.312549985976, 5.588574850450, 5.821174944394, 5.931450063456, AsS 8 6.000000000000, 18*0.0D+00/ AsS - DATA Q_AsS/ 40422 + DATA Q_AsS/ 61023 1 2.19375155D+00, 2.33995394D+00, 2.59901731D+00, 3.03490357D+00, AsS 2 3.18535317D+00, 3.33001525D+00, 3.54823846D+00, 3.71207462D+00, AsS 3 3.91155211D+00, 4.12987655D+00, 4.59924874D+00, 5.17073457D+00, AsS @@ -5398,8 +5457,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.39353188D+00, 6.68303159D+00, 7.16047916D+00, 7.49586293D+00, AsS 6 7.81995261D+00, 8.07769922D+00, 8.60044395D+00, 8.79075873D+00, AsS 7 8.97042761D+00, 9.27803366D+00, 9.52749653D+00, 9.64362157D+00, AsS - 8 9.71524442D+00, 18*0.0D+00/ AsS - DATA TQ_SeS/ 40422 + 8 9.71524442D+00, 18*0.0D+00, 2.469 / AsS + DATA TQ_SeS/ 61023 1 1.000000000000, 1.154975199169, 1.514149844284, 1.686774967158, SeS 2 1.878475080888, 2.030974937602, 2.267124997347, 2.606824938261, SeS 3 2.819549777406, 3.053324950047, 3.320024703276, 3.472224879505, SeS @@ -5408,7 +5467,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.547174730867, 4.679150123866, 4.865574892413, 5.059000208552, SeS 7 5.201500142828, 5.343724992460, 5.567300079925, 5.856499854301, SeS 8 6.000000000000, 18*0.0D+00/ SeS - DATA Q_SeS/ 40422 + DATA Q_SeS/ 61023 1 2.07030938D+00, 2.22416962D+00, 2.58194741D+00, 2.75515049D+00, SeS 2 2.95417545D+00, 3.12489167D+00, 3.41941823D+00, 3.90934313D+00, SeS 3 4.25628495D+00, 4.66826368D+00, 5.16836600D+00, 5.46525301D+00, SeS @@ -5416,8 +5475,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.81290822D+00, 7.22953245D+00, 7.44221865D+00, 7.65970595D+00, SeS 6 7.96858833D+00, 8.23361675D+00, 8.54972392D+00, 8.82244909D+00, SeS 7 9.00005219D+00, 9.16566756D+00, 9.41311033D+00, 9.72113003D+00, SeS - 8 9.87088957D+00, 18*0.0D+00/ SeS - DATA TQ_SrS/ 40422 + 8 9.87088957D+00, 18*0.0D+00, 2.680 / SeS + DATA TQ_SrS/ 61023 1 1.000000000000, 1.331824971257, 1.734525127089, 1.869449873991, SrS 2 1.996624927819, 2.313674804704, 2.490774946022, 2.668324726741, SrS 3 2.969500162522, 3.292774603802, 3.555600210253, 3.797574675980, SrS @@ -5425,15 +5484,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.505025103068, 4.627074658431, 4.823075139799, 4.962124693452, SrS 6 5.115949971234, 5.266500093234, 5.565424664854, 5.770975278432, SrS 7 5.913675178773, 6.000000000000, 21*0.0D+00/ SrS - DATA Q_SrS/ 40422 + DATA Q_SrS/ 61023 1 1.76355357D+00, 2.09405925D+00, 2.49613322D+00, 2.63119979D+00, SrS 2 2.75972227D+00, 3.10574136D+00, 3.33211798D+00, 3.58901728D+00, SrS 3 4.08527296D+00, 4.67992550D+00, 5.19887028D+00, 5.71279485D+00, SrS 4 6.00629657D+00, 6.32047352D+00, 6.83601976D+00, 7.12184062D+00, SrS 5 7.40287773D+00, 7.64291438D+00, 7.97513715D+00, 8.18118181D+00, SrS 6 8.39009560D+00, 8.58104749D+00, 8.93343486D+00, 9.16148737D+00, SrS - 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00/ SrS - DATA TQ_YS/ 40422 + 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00, 2.434 / SrS + DATA TQ_YS/ 61023 1 1.000000000000, 1.347474858370, 1.750199993599, 1.909599823036, YS 2 2.055550210450, 2.294700014269, 2.434250248303, 2.590300109457, YS 3 2.733549888462, 3.048574882199, 3.268475131731, 3.386749923193, YS @@ -5442,7 +5501,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.651925043512, 4.963474828509, 5.120224939282, 5.296149891978, YS 7 5.583700254275, 5.838674863188, 5.936700127090, 6.000000000000, YS 8 19*0.0D+00/ YS - DATA Q_YS/ 40422 + DATA Q_YS/ 61023 1 2.06277603D+00, 2.40886180D+00, 2.81090421D+00, 2.97024797D+00, YS 2 3.11698707D+00, 3.36805674D+00, 3.52965772D+00, 3.73039026D+00, YS 3 3.93475615D+00, 4.44345705D+00, 4.83409251D+00, 5.05258245D+00, YS @@ -5450,8 +5509,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.30304595D+00, 6.65678494D+00, 7.04231550D+00, 7.44796857D+00, YS 6 7.79539275D+00, 8.29923479D+00, 8.51603165D+00, 8.73935106D+00, YS 7 9.07399862D+00, 9.35164049D+00, 9.45543932D+00, 9.52183829D+00, YS - 8 19*0.0D+00/ YS - DATA TQ_SnS/ 40422 + 8 19*0.0D+00, 2.755 / YS + DATA TQ_SnS/ 61023 1 1.000000000000, 1.371524926496, 1.798000144057, 1.949499890314, SnS 2 2.089224975517, 2.289774985578, 2.438774777720, 2.660299922702, SnS 3 2.872300368777, 3.153000076892, 3.427049855371, 3.555800176383, SnS @@ -5460,7 +5519,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.443799884406, 4.532225222144, 4.713999947854, 4.856274818820, SnS 7 5.008774968055, 5.161425139725, 5.307074955138, 5.587574638763, SnS 8 5.841499884104, 5.937824940813, 6.000000000000, 16*0.0D+00/ SnS - DATA Q_SnS/ 40422 + DATA Q_SnS/ 61023 1 1.70939257D+00, 2.07929870D+00, 2.50507766D+00, 2.65664656D+00, SnS 2 2.79765255D+00, 3.00908673D+00, 3.18171197D+00, 3.47495636D+00, SnS 3 3.79831645D+00, 4.27903904D+00, 4.78998279D+00, 5.04124912D+00, SnS @@ -5468,8 +5527,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.25277931D+00, 6.70351126D+00, 6.93163055D+00, 7.17087144D+00, SnS 6 7.41702925D+00, 7.64821155D+00, 8.05835595D+00, 8.32748909D+00, SnS 7 8.57786683D+00, 8.79985600D+00, 8.99283083D+00, 9.33104585D+00, SnS - 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00/ SnS - DATA TQ_TeS/ 40422 + 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00, SnS + 9 3.040 / SnS + DATA TQ_TeS/ 61023 1 1.000000000000, 1.364599846834, 1.790124975528, 1.936874999487, TeS 2 2.073675032226, 2.413150272332, 2.618225174523, 2.810200383053, TeS 3 3.069999694517, 3.363025098885, 3.486124889543, 3.614174913419, TeS @@ -5478,7 +5538,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.447775172554, 4.629975126586, 4.758599931942, 4.899949606953, TeS 7 5.051524933289, 5.205199976671, 5.660725007605, 5.870600016915, TeS 8 5.949249940070, 6.000000000000, 17*0.0D+00/ TeS - DATA Q_TeS/ 40422 + DATA Q_TeS/ 61023 1 1.72449499D+00, 2.08755089D+00, 2.51239592D+00, 2.65922565D+00, TeS 2 2.79728943D+00, 3.16901694D+00, 3.43686098D+00, 3.72352346D+00, TeS 3 4.15876610D+00, 4.69785599D+00, 4.93617085D+00, 5.19184270D+00, TeS @@ -5486,8 +5546,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.48138754D+00, 6.68680615D+00, 6.90193438D+00, 7.12592211D+00, TeS 6 7.33823255D+00, 7.72505316D+00, 7.96359657D+00, 8.20176434D+00, TeS 7 8.43616378D+00, 8.65636243D+00, 9.23300854D+00, 9.47199131D+00, TeS - 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00/ TeS - DATA TQ_BaS/ 40422 + 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00, 1.767 / TeS + DATA TQ_BaS/ 61023 1 1.000000000000, 1.348699886240, 1.726749952094, 1.868374854384, BaS 2 1.999499989061, 2.179125120783, 2.325900004870, 2.554700235589, BaS 3 2.789125120442, 3.030824919618, 3.256399873980, 3.358324944167, BaS @@ -5497,7 +5557,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.723925160620, 4.893900224302, 5.061275206004, 5.229774584545, BaS 8 5.551449941167, 5.861725025133, 5.944749734512, 6.000000000000, BaS 9 15*0.0D+00/ BaS - DATA Q_BaS/ 40422 + DATA Q_BaS/ 61023 1 1.83070475D+00, 2.17823928D+00, 2.55579981D+00, 2.69761002D+00, BaS 2 2.83032176D+00, 3.02017846D+00, 3.18979704D+00, 3.49236519D+00, BaS 3 3.85241216D+00, 4.26683979D+00, 4.68251877D+00, 4.87799321D+00, BaS @@ -5506,8 +5566,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 7.05434802D+00, 7.35175893D+00, 7.63563420D+00, 8.11621033D+00, BaS 7 8.40545790D+00, 8.67941191D+00, 8.91709676D+00, 9.13435936D+00, BaS 8 9.51144819D+00, 9.84866993D+00, 9.93630281D+00, 9.99418315D+00, BaS - 9 15*0.0D+00/ BaS - DATA TQ_LaS/ 40422 + 9 15*0.0D+00, 1.938 / BaS + DATA TQ_LaS/ 61023 1 1.000000000000, 1.363150077148, 1.779800213872, 1.923775158812, LaS 2 2.058625136265, 2.393850210488, 2.579574998470, 2.768100050127, LaS 3 3.039775016587, 3.206150165431, 3.365724905152, 3.495875075718, LaS @@ -5515,15 +5575,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.251124816633, 4.352449987699, 4.484399766180, 4.602299993600, LaS 6 4.717774777679, 5.069199829390, 5.206975333248, 5.354874554310, LaS 7 5.614624842190, 5.863550010936, 6.000000000000, 20*0.0D+00/ LaS - DATA Q_LaS/ 40422 + DATA Q_LaS/ 61023 1 2.07819211D+00, 2.43998044D+00, 2.85603797D+00, 3.00010089D+00, LaS 2 3.13617087D+00, 3.50223678D+00, 3.74175728D+00, 4.01814394D+00, LaS 3 4.46749814D+00, 4.76552807D+00, 5.06368981D+00, 5.31497796D+00, LaS 4 5.54907964D+00, 6.13886280D+00, 6.48692549D+00, 6.81644752D+00, LaS 5 7.08844640D+00, 7.36756540D+00, 7.71244391D+00, 7.98913866D+00, LaS 6 8.22679703D+00, 8.78219573D+00, 8.95641540D+00, 9.13056448D+00, LaS - 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00/ LaS - DATA TQ_PbS/ 40422 + 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00, LaS + 8 1.849 / LaS + DATA TQ_PbS/ 61023 1 1.000000000000, 1.364024938165, 1.765349877428, 1.911499884737, PbS 2 2.046749777288, 2.232975015755, 2.382599726902, 2.618975047616, PbS 3 2.856324825554, 3.108099982728, 3.348500075645, 3.470875105370, PbS @@ -5532,7 +5593,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.361675007766, 4.460374986729, 4.659799895676, 4.808675131721, PbS 7 4.968624975463, 5.126199787082, 5.278175044846, 5.574999821714, PbS 8 5.851600110917, 5.941399876756, 6.000000000000, 16*0.0D+00/ PbS - DATA Q_PbS/ 40422 + DATA Q_PbS/ 61023 1 1.77960797D+00, 2.14227949D+00, 2.54303867D+00, 2.68932852D+00, PbS 2 2.82607088D+00, 3.02274466D+00, 3.19593921D+00, 3.51030481D+00, PbS 3 3.87773044D+00, 4.31323480D+00, 4.76120603D+00, 4.99951928D+00, PbS @@ -5540,8 +5601,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.17919597D+00, 6.69196705D+00, 6.93968784D+00, 7.19868382D+00, PbS 6 7.48321967D+00, 7.75091836D+00, 8.21193911D+00, 8.49653630D+00, PbS 7 8.75972661D+00, 8.98808634D+00, 9.18817438D+00, 9.54296129D+00, PbS - 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00/ PbS - DATA TQ_BiS/ 40422 + 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00, PbS + 9 3.376 / PbS + DATA TQ_BiS/ 61023 1 1.000000000000, 1.109450123261, 1.279075197523, 1.756800155838, BiS 2 1.891874908146, 2.017249969167, 2.336999709109, 2.505649995956, BiS 3 2.674750130171, 2.937849930183, 3.096525015674, 3.255899955439, BiS @@ -5550,7 +5612,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.405249780166, 4.554625225964, 4.922474654366, 5.080900118365, BiS 7 5.251199788189, 5.520800317615, 5.803424967686, 5.924200016426, BiS 8 6.000000000000, 18*0.0D+00/ BiS - DATA Q_BiS/ 40422 + DATA Q_BiS/ 61023 1 2.40220890D+00, 2.50958230D+00, 2.67686714D+00, 3.15138394D+00, BiS 2 3.28628164D+00, 3.41275136D+00, 3.76141688D+00, 3.97644138D+00, BiS 3 4.21930588D+00, 4.64622822D+00, 4.92688578D+00, 5.22249842D+00, BiS @@ -5558,8 +5620,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.45365989D+00, 6.73422404D+00, 7.20075476D+00, 7.57067571D+00, BiS 6 7.95520076D+00, 8.25435873D+00, 8.80445062D+00, 8.99441071D+00, BiS 7 9.18582474D+00, 9.47667542D+00, 9.77350787D+00, 9.89859409D+00, BiS - 8 9.97665925D+00, 18*0.0D+00/ BiS - DATA TQ_LiCl/ 40422 + 8 9.97665925D+00, 18*0.0D+00, 3.348 / BiS + DATA TQ_LiCl/ 61023 1 1.000000000000, 1.064500046996, 1.164599963499, 1.448325099144, LiCl 2 1.960775070286, 2.096000100556, 2.224875366282, 2.537750348511, LiCl 3 2.724575277238, 2.898699831470, 3.117000189395, 3.320624831207, LiCl @@ -5570,7 +5632,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 8 5.512399805313, 5.589900130935, 5.674750138733, 5.780999931394, LiCl 9 5.877249631645, 5.952350302825, 5.981374835708, 6.000000000000, LiCl A 11*0.0D+00/ LiCl - DATA Q_LiCl/ 40422 + DATA Q_LiCl/ 61023 1 1.01006999D+00, 1.07254410D+00, 1.17004621D+00, 1.44900583D+00, LiCl 2 1.95812541D+00, 2.09333454D+00, 2.22371637D+00, 2.56744994D+00, LiCl 3 2.80974098D+00, 3.06648856D+00, 3.42720955D+00, 3.79684496D+00, LiCl @@ -5580,8 +5642,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 6.87561669D+00, 7.13493362D+00, 7.23814506D+00, 7.35387139D+00, LiCl 8 7.78755384D+00, 7.97251677D+00, 8.16702299D+00, 8.39362194D+00, LiCl 9 8.58146936D+00, 8.71718896D+00, 8.76729515D+00, 8.79880087D+00, LiCl - A 11*0.0D+00/ LiCl - DATA TQ_BeCl/ 40422 + A 11*0.0D+00, 0.363 / LiCl + DATA TQ_BeCl/ 61023 1 1.000000000000, 1.066600096237, 1.169375052706, 1.454974922236, BeCl 2 1.928699800581, 2.222499835584, 2.386300005337, 2.641425107709, BeCl 3 2.808900184121, 2.979649600701, 3.222399867697, 3.451800176973, BeCl @@ -5590,7 +5652,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.462424640207, 4.548674923465, 4.709125190975, 4.973600088150, BeCl 7 5.126249778562, 5.276724997810, 5.486299940517, 5.697525224707, BeCl 8 5.883024813722, 5.954450021741, 6.000000000000, 16*0.0D+00/ BeCl - DATA Q_BeCl/ 40422 + DATA Q_BeCl/ 61023 1 1.29785498D+00, 1.36229840D+00, 1.46233734D+00, 1.74303129D+00, BeCl 2 2.21339515D+00, 2.50687878D+00, 2.67341806D+00, 2.95476015D+00, BeCl 3 3.16747324D+00, 3.41252268D+00, 3.80674451D+00, 4.22058678D+00, BeCl @@ -5598,8 +5660,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.60051291D+00, 5.98290479D+00, 6.18662742D+00, 6.39096084D+00, BeCl 6 6.61703141D+00, 6.81597064D+00, 7.14683031D+00, 7.60156644D+00, BeCl 7 7.82853935D+00, 8.03496179D+00, 8.30100004D+00, 8.55041247D+00, BeCl - 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00/ BeCl - DATA TQ_BCl/ 40422 + 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00, BeCl + 9 1.975 / BeCl + DATA TQ_BCl/ 61023 1 1.000000000000, 1.130650134194, 1.343225076987, 1.962675105595, BCl 2 2.130749971755, 2.285099874191, 2.538350244203, 2.690999797443, BCl 3 2.867625268220, 3.039550051683, 3.239849800199, 3.365699899766, BCl @@ -5609,7 +5672,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.853649768060, 5.003599813464, 5.156975150413, 5.301949854791, BCl 8 5.585000034390, 5.837549631591, 5.936400176792, 6.000000000000, BCl 9 15*0.0D+00/ BCl - DATA Q_BCl/ 40422 + DATA Q_BCl/ 61023 1 1.02319202D+00, 1.15014388D+00, 1.35865842D+00, 1.97336475D+00, BCl 2 2.14110192D+00, 2.29610143D+00, 2.56257141D+00, 2.74185477D+00, BCl 3 2.97597800D+00, 3.23303370D+00, 3.56522278D+00, 3.78932285D+00, BCl @@ -5618,8 +5681,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.30024804D+00, 6.54273813D+00, 6.77202779D+00, 7.17308595D+00, BCl 7 7.43601962D+00, 7.68235991D+00, 7.90626475D+00, 8.09923516D+00, BCl 8 8.44166997D+00, 8.72357076D+00, 8.83011977D+00, 8.89784629D+00, BCl - 9 15*0.0D+00/ BCl - DATA TQ_NaCl/ 40422 + 9 15*0.0D+00, 1.580 / BCl + DATA TQ_NaCl/ 61023 1 1.000000000000, 1.237775131554, 1.697350241802, 1.908899808788, NaCl 2 2.245825054256, 2.376574738782, 2.512299842927, 3.069699745579, NaCl 3 3.310075397630, 3.507899788401, 3.646375208447, 3.776274899595, NaCl @@ -5627,15 +5690,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.350950221881, 4.560650308331, 4.711524791026, 4.918649795189, NaCl 6 5.120424982623, 5.626924666926, 5.854549604042, 6.000000000000, NaCl 7 23*0.0D+00/ NaCl - DATA Q_NaCl/ 40422 + DATA Q_NaCl/ 61023 1 1.50961540D+00, 1.74550876D+00, 2.20351671D+00, 2.41554958D+00, NaCl 2 2.77539581D+00, 2.93525235D+00, 3.11831750D+00, 4.03881554D+00, NaCl 3 4.49899717D+00, 4.90261728D+00, 5.20190604D+00, 5.49730763D+00, NaCl 4 5.91735511D+00, 6.08722581D+00, 6.27016300D+00, 6.51139622D+00, NaCl 5 6.70359957D+00, 7.01081296D+00, 7.20147830D+00, 7.44205281D+00, NaCl 6 7.66507495D+00, 8.20223747D+00, 8.43688367D+00, 8.58540872D+00, NaCl - 7 23*0.0D+00/ NaCl - DATA TQ_MgCl/ 40422 + 7 23*0.0D+00, 2.888 / NaCl + DATA TQ_MgCl/ 61023 1 1.000000000000, 1.117999844328, 1.307174886581, 1.738375049810, MgCl 2 1.895724993691, 2.039750011432, 2.271900132831, 2.411025068923, MgCl 3 2.573025148872, 2.730174594001, 2.982049977873, 3.263975123614, MgCl @@ -5644,7 +5707,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.620249924604, 4.969875227466, 5.115724924003, 5.274224754644, MgCl 7 5.568025034209, 5.782750218511, 5.917499535993, 6.000000000000, MgCl 8 19*0.0D+00/ MgCl - DATA Q_MgCl/ 40422 + DATA Q_MgCl/ 61023 1 1.76035881D+00, 1.87715382D+00, 2.06497620D+00, 2.49468713D+00, MgCl 2 2.65191373D+00, 2.79680651D+00, 3.04100326D+00, 3.20248121D+00, MgCl 3 3.41216962D+00, 3.63976442D+00, 4.04963448D+00, 4.56041232D+00, MgCl @@ -5652,8 +5715,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.10743194D+00, 6.49316471D+00, 6.91561510D+00, 7.30309634D+00, MgCl 6 7.60516541D+00, 8.16472508D+00, 8.36059060D+00, 8.55910986D+00, MgCl 7 8.90176088D+00, 9.13843754D+00, 9.28289355D+00, 9.37014235D+00, MgCl - 8 19*0.0D+00/ MgCl - DATA TQ_AlCl/ 40422 + 8 19*0.0D+00, 1.834 / MgCl + DATA TQ_AlCl/ 61023 1 1.000000000000, 1.126575035636, 1.328524895211, 1.794350057408, AlCl 2 1.944450151494, 2.083125358412, 2.283800052761, 2.429150115086, AlCl 3 2.635125220582, 2.850450305927, 3.098550075030, 3.392099988341, AlCl @@ -5662,7 +5725,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.347524862251, 4.434075216989, 4.522724980194, 4.704949936925, AlCl 7 4.993750083448, 5.300600077384, 5.584600102047, 5.838624852895, AlCl 8 5.936750118807, 6.000000000000, 17*0.0D+00/ AlCl - DATA Q_AlCl/ 40422 + DATA Q_AlCl/ 61023 1 1.46127605D+00, 1.58657686D+00, 1.78713798D+00, 2.25151050D+00, AlCl 2 2.40160936D+00, 2.54153820D+00, 2.75317621D+00, 2.92153888D+00, AlCl 3 3.19251925D+00, 3.51882852D+00, 3.94130069D+00, 4.49015816D+00, AlCl @@ -5670,8 +5733,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.72969093D+00, 6.00490530D+00, 6.43177006D+00, 6.65432234D+00, AlCl 6 6.89204069D+00, 7.12855106D+00, 7.35280834D+00, 7.75716711D+00, AlCl 7 8.27121108D+00, 8.70691614D+00, 9.05345097D+00, 9.33808081D+00, AlCl - 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00/ AlCl - DATA TQ_SiCl/ 40422 + 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00, 3.131 / AlCl + DATA TQ_SiCl/ 61023 1 1.000000000000, 1.080799941984, 1.210750043071, 1.484725134962, SiCl 2 1.686374958267, 1.899700075725, 2.068025032791, 2.441299854858, SiCl 3 2.656024942268, 2.996200149671, 3.309625329303, 3.461724753973, SiCl @@ -5680,7 +5743,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.537525383304, 4.695999903632, 5.008699952501, 5.146975135969, SiCl 7 5.308950184772, 5.512374809515, 5.748150304929, 5.899174769739, SiCl 8 6.000000000000, 18*0.0D+00/ SiCl - DATA Q_SiCl/ 40422 + DATA Q_SiCl/ 61023 1 1.75717111D+00, 1.83439351D+00, 1.95981524D+00, 2.22774898D+00, SiCl 2 2.42778751D+00, 2.64871049D+00, 2.83964058D+00, 3.33452795D+00, SiCl 3 3.66479925D+00, 4.24973817D+00, 4.83998972D+00, 5.14067842D+00, SiCl @@ -5688,8 +5751,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.50347982D+00, 6.92423689D+00, 7.13281588D+00, 7.34923113D+00, SiCl 6 7.74296053D+00, 8.07859365D+00, 8.61659909D+00, 8.81647229D+00, SiCl 7 9.03161739D+00, 9.28154953D+00, 9.55217747D+00, 9.71814119D+00, SiCl - 8 9.82660189D+00, 18*0.0D+00/ SiCl - DATA TQ_PCl/ 40422 + 8 9.82660189D+00, 18*0.0D+00, 4.072 / SiCl + DATA TQ_PCl/ 61023 1 1.000000000000, 1.115324782829, 1.309149937628, 1.832249987395, PCl 2 1.967350210148, 2.108524900057, 2.443724893254, 2.580174961663, PCl 3 2.722924945135, 2.909474920366, 3.225000394214, 3.445624817525, PCl @@ -5697,15 +5760,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.201150052546, 4.384800179268, 4.552274811372, 4.899099754162, PCl 6 5.068249993840, 5.250349932160, 5.563924754186, 5.859449742833, PCl 7 6.000000000000, 22*0.0D+00/ PCl - DATA Q_PCl/ 40422 + DATA Q_PCl/ 61023 1 1.74013839D+00, 1.85421694D+00, 2.04656790D+00, 2.56783696D+00, PCl 2 2.70278768D+00, 2.84447128D+00, 3.20206110D+00, 3.36874862D+00, PCl 3 3.56179746D+00, 3.84283122D+00, 4.37983320D+00, 4.79025859D+00, PCl 4 5.20601738D+00, 5.44373968D+00, 5.69875505D+00, 6.04327388D+00, PCl 5 6.40315518D+00, 6.77261669D+00, 7.07256555D+00, 7.59536213D+00, PCl 6 7.81501946D+00, 8.03453961D+00, 8.38597047D+00, 8.69946148D+00, PCl - 7 8.84514400D+00, 22*0.0D+00/ PCl - DATA TQ_KCl/ 40422 + 7 8.84514400D+00, 22*0.0D+00, 4.467 / PCl + DATA TQ_KCl/ 61023 1 1.000000000000, 1.248574969720, 1.629500102488, 1.748199961057, KCl 2 1.860425143148, 2.151499947231, 2.283700069394, 2.411425154193, KCl 3 2.958175343868, 3.192125026529, 3.388124936200, 3.512249856601, KCl @@ -5713,15 +5776,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.146575188164, 4.307899965594, 4.522225065270, 4.717324749350, KCl 6 4.925250164669, 5.123275295662, 5.508024807089, 5.831850316431, KCl 7 6.000000000000, 22*0.0D+00/ KCl - DATA Q_KCl/ 40422 + DATA Q_KCl/ 61023 1 1.73665814D+00, 1.98406792D+00, 2.36414865D+00, 2.48300469D+00, KCl 2 2.59652675D+00, 2.91241734D+00, 3.07607349D+00, 3.24993922D+00, KCl 3 4.15127792D+00, 4.59402481D+00, 4.98675271D+00, 5.24840035D+00, KCl 4 5.51951462D+00, 5.89516152D+00, 6.07911012D+00, 6.27338997D+00, KCl 5 6.59689144D+00, 6.87439707D+00, 7.19703782D+00, 7.45662217D+00, KCl 6 7.70899567D+00, 7.93396555D+00, 8.34645509D+00, 8.68059303D+00, KCl - 7 8.85173948D+00, 22*0.0D+00/ KCl - DATA TQ_CaCl/ 40422 + 7 8.85173948D+00, 22*0.0D+00, 5.005 / KCl + DATA TQ_CaCl/ 61023 1 1.000000000000, 1.325649837468, 1.706049945998, 1.851424925139, CaCl 2 1.984475121668, 2.169674991713, 2.322250190310, 2.562275043671, CaCl 3 2.796174873054, 3.057299913188, 3.311375198076, 3.436300198773, CaCl @@ -5730,7 +5793,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.422399670083, 4.516700055049, 4.701575150339, 4.981624895057, CaCl 7 5.294925069019, 5.579125081681, 5.822150142617, 5.931025132616, CaCl 8 6.000000000000, 18*0.0D+00/ CaCl - DATA Q_CaCl/ 40422 + DATA Q_CaCl/ 61023 1 1.96561842D+00, 2.28960112D+00, 2.66914482D+00, 2.81459794D+00, CaCl 2 2.94915815D+00, 3.14505344D+00, 3.32232635D+00, 3.64361297D+00, CaCl 3 4.00760101D+00, 4.46144729D+00, 4.93820321D+00, 5.18340691D+00, CaCl @@ -5738,8 +5801,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.57965024D+00, 7.02871804D+00, 7.25864719D+00, 7.49157090D+00, CaCl 6 7.76521087D+00, 8.00678355D+00, 8.42449256D+00, 8.93800416D+00, CaCl 7 9.39725564D+00, 9.75213000D+00, 1.00290828D+01, 1.01481437D+01, CaCl - 8 1.02223973D+01, 18*0.0D+00/ CaCl - DATA TQ_ScCl/ 40422 + 8 1.02223973D+01, 18*0.0D+00, 3.412 / CaCl + DATA TQ_ScCl/ 61023 1 1.000000000000, 1.132450168752, 1.345374788273, 1.777150140215, ScCl 2 1.923250149249, 2.058875189419, 2.249550075414, 2.396075270082, ScCl 3 2.621075106896, 2.838224780362, 3.086499795627, 3.314974587663, ScCl @@ -5748,7 +5811,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.357325024390, 4.453550166185, 4.628124727363, 4.785474946586, ScCl 7 4.941549910268, 5.103624764062, 5.259825205048, 5.561175221563, ScCl 8 5.794499966676, 5.921774782570, 6.000000000000, 16*0.0D+00/ ScCl - DATA Q_ScCl/ 40422 + DATA Q_ScCl/ 61023 1 1.61008897D+00, 1.74160409D+00, 1.95352357D+00, 2.38437442D+00, ScCl 2 2.53056153D+00, 2.66758505D+00, 2.86881487D+00, 3.03829475D+00, ScCl 3 3.33595142D+00, 3.66832686D+00, 4.09379340D+00, 4.51835170D+00, ScCl @@ -5756,8 +5819,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.02997940D+00, 6.49431791D+00, 6.74685315D+00, 6.99358570D+00, ScCl 6 7.27851778D+00, 7.53098157D+00, 7.92396657D+00, 8.21617163D+00, ScCl 7 8.46407560D+00, 8.69227374D+00, 8.89384089D+00, 9.25116082D+00, ScCl - 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00/ ScCl - DATA TQ_MnCl/ 40422 + 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00, ScCl + 9 2.068 / ScCl + DATA TQ_MnCl/ 61023 1 1.000000000000, 1.304624804417, 1.733000093532, 1.867724842528, MnCl 2 1.994674887197, 2.306375075374, 2.483499902609, 2.659249981761, MnCl 3 3.018275086197, 3.208775230213, 3.406625092079, 3.566574906149, MnCl @@ -5766,7 +5830,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.758874989346, 4.915924813526, 5.079350029905, 5.354149675025, MnCl 7 5.615999991314, 5.808625136361, 5.927474776367, 6.000000000000, MnCl 8 19*0.0D+00/ MnCl - DATA Q_MnCl/ 40422 + DATA Q_MnCl/ 61023 1 2.45266795D+00, 2.75547398D+00, 3.18274475D+00, 3.31752505D+00, MnCl 2 3.44575984D+00, 3.78529326D+00, 4.01053162D+00, 4.26296172D+00, MnCl 3 4.85466233D+00, 5.19790719D+00, 5.56781847D+00, 5.87374212D+00, MnCl @@ -5774,8 +5838,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 7.20199889D+00, 7.58135434D+00, 7.86848192D+00, 8.15129028D+00, MnCl 6 8.39639205D+00, 8.67006588D+00, 8.92304262D+00, 9.29449450D+00, MnCl 7 9.60773707D+00, 9.82298511D+00, 9.95160589D+00, 1.00289201D+01, MnCl - 8 19*0.0D+00/ MnCl - DATA TQ_FeCl/ 40422 + 8 19*0.0D+00, 1.926 / MnCl + DATA TQ_FeCl/ 61023 1 1.000000000000, 1.120974910658, 1.311599977373, 1.829549901107, FeCl 2 1.946075193128, 2.054825261577, 2.337949725849, 2.490749940744, FeCl 3 2.636649955038, 2.908050162446, 3.116750139029, 3.268475131731, FeCl @@ -5783,15 +5847,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.264925322710, 4.480399641361, 4.729874548006, 4.999100148077, FeCl 6 5.287200324054, 5.568025034209, 5.817325091892, 5.929200130718, FeCl 7 6.000000000000, 22*0.0D+00/ FeCl - DATA Q_FeCl/ 40422 + DATA Q_FeCl/ 61023 1 2.70819034D+00, 2.82310894D+00, 3.00701098D+00, 3.51647818D+00, FeCl 2 3.63251344D+00, 3.74222194D+00, 4.04959512D+00, 4.24032588D+00, FeCl 3 4.44400336D+00, 4.88468724D+00, 5.28215200D+00, 5.60070203D+00, FeCl 4 5.90784130D+00, 6.17116904D+00, 6.43061067D+00, 7.22267814D+00, FeCl 5 7.76811397D+00, 8.16991712D+00, 8.57483256D+00, 8.94928474D+00, FeCl 6 9.30122343D+00, 9.61557990D+00, 9.88128698D+00, 9.99800375D+00, FeCl - 7 1.00712888D+01, 22*0.0D+00/ FeCl - DATA TQ_CuCl/ 40422 + 7 1.00712888D+01, 22*0.0D+00, 1.620 / FeCl + DATA TQ_CuCl/ 61023 1 1.000000000000, 1.129325102610, 1.336400070512, 1.759200218366, CuCl 2 1.903175156639, 2.036200109994, 2.219775202365, 2.370074903674, CuCl 3 2.606624895325, 2.836849726199, 3.065124613803, 3.334900061437, CuCl @@ -5801,7 +5865,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.777275092545, 4.933625131134, 5.100700252721, 5.253324749686, CuCl 8 5.559075217087, 5.831600264956, 5.934300264212, 6.000000000000, CuCl 9 15*0.0D+00/ CuCl - DATA Q_CuCl/ 40422 + DATA Q_CuCl/ 61023 1 1.60070521D+00, 1.72909458D+00, 1.93515800D+00, 2.35701072D+00, CuCl 2 2.50111183D+00, 2.63569398D+00, 2.82984972D+00, 3.00419998D+00, CuCl 3 3.31981304D+00, 3.67696827D+00, 4.07128600D+00, 4.57645780D+00, CuCl @@ -5810,8 +5874,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 7.07870048D+00, 7.34799023D+00, 7.59587356D+00, 8.02114071D+00, CuCl 7 8.31980117D+00, 8.56965620D+00, 8.80480665D+00, 9.00081037D+00, CuCl 8 9.36067111D+00, 9.65941641D+00, 9.76865998D+00, 9.83784307D+00, CuCl - 9 15*0.0D+00/ CuCl - DATA TQ_ZnCl/ 40422 + 9 15*0.0D+00, 3.231 / CuCl + DATA TQ_ZnCl/ 61023 1 1.000000000000, 1.317700117318, 1.730925043698, 1.870399891411, ZnCl 2 2.000499916379, 2.325174855171, 2.518875224127, 2.715650053680, ZnCl 3 3.005974946608, 3.173374853117, 3.341699874209, 3.486775023844, ZnCl @@ -5819,15 +5883,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.333825247338, 4.472799910344, 4.614499860544, 4.744924890988, ZnCl 6 5.033625088179, 5.175750045992, 5.340400075905, 5.594400131644, ZnCl 7 5.804625226276, 5.925550094168, 6.000000000000, 20*0.0D+00/ ZnCl - DATA Q_ZnCl/ 40422 + DATA Q_ZnCl/ 61023 1 1.90119593D+00, 2.21699174D+00, 2.62914714D+00, 2.76865846D+00, ZnCl 2 2.90005584D+00, 3.25521166D+00, 3.50564141D+00, 3.79609725D+00, ZnCl 3 4.28100096D+00, 4.58355057D+00, 4.90036175D+00, 5.18215455D+00, ZnCl 4 5.45376236D+00, 6.04493424D+00, 6.33773306D+00, 6.62636232D+00, ZnCl 5 7.10758684D+00, 7.44828035D+00, 7.76875711D+00, 8.03464107D+00, ZnCl 6 8.53164095D+00, 8.73983860D+00, 8.95981443D+00, 9.26818305D+00, ZnCl - 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00/ ZnCl - DATA TQ_GaCl/ 40422 + 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00, ZnCl + 8 3.369 / ZnCl + DATA TQ_GaCl/ 61023 1 1.000000000000, 1.322850158144, 1.709375030136, 1.851649927989, GaCl 2 1.982800081009, 2.164200085176, 2.309800385522, 2.523799818933, GaCl 3 2.746400188667, 3.029224874663, 3.339625083110, 3.478199845473, GaCl @@ -5836,7 +5901,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.416624700283, 4.500249967876, 4.668924851154, 4.810900266808, GaCl 7 4.973600088150, 5.125999821162, 5.284649901123, 5.576900219335, GaCl 8 5.844450151266, 5.938649804396, 6.000000000000, 16*0.0D+00/ GaCl - DATA Q_GaCl/ 40422 + DATA Q_GaCl/ 61023 1 1.67048817D+00, 1.99173340D+00, 2.37748393D+00, 2.51990830D+00, GaCl 2 2.65264527D+00, 2.84454190D+00, 3.01310143D+00, 3.29518682D+00, GaCl 3 3.63417535D+00, 4.12024047D+00, 4.70560791D+00, 4.98165732D+00, GaCl @@ -5844,8 +5909,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.30508132D+00, 6.73970736D+00, 6.95877423D+00, 7.18784408D+00, GaCl 6 7.40742951D+00, 7.61602646D+00, 7.98571065D+00, 8.25169822D+00, GaCl 7 8.51782625D+00, 8.73937510D+00, 8.94946664D+00, 9.30023318D+00, GaCl - 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00/ GaCl - DATA TQ_GeCl/ 40422 + 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00, GaCl + 9 3.556 / GaCl + DATA TQ_GeCl/ 61023 1 1.000000000000, 1.125000009550, 1.322025202674, 1.795850090402, GeCl 2 1.953824885830, 2.115374836077, 2.369649944674, 2.499450074248, GeCl 3 2.633724969760, 2.731849937113, 2.825899998331, 3.054650225958, GeCl @@ -5854,7 +5920,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.319299823272, 4.471400038181, 4.615699922674, 4.770125423516, GeCl 7 4.968074864582, 5.113724985304, 5.365499876811, 5.612650157747, GeCl 8 5.854124679809, 5.942925038267, 6.000000000000, 16*0.0D+00/ GeCl - DATA Q_GeCl/ 40422 + DATA Q_GeCl/ 61023 1 1.97941377D+00, 2.10130209D+00, 2.29492009D+00, 2.76483626D+00, GeCl 2 2.92283042D+00, 3.08831154D+00, 3.37599554D+00, 3.54684859D+00, GeCl 3 3.74762129D+00, 3.91128306D+00, 4.08089467D+00, 4.53235110D+00, GeCl @@ -5862,36 +5928,38 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.91617664D+00, 6.16509349D+00, 6.54229426D+00, 6.98640402D+00, GeCl 6 7.29827683D+00, 7.63125358D+00, 7.92645266D+00, 8.21817127D+00, GeCl 7 8.55944677D+00, 8.79168183D+00, 9.16206344D+00, 9.49118861D+00, GeCl - 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00/ GeCl - DATA TQ_AsCl/ 40422 + 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00, GeCl + 9 4.645 / GeCl + DATA TQ_AsCl/ 61023 1 1.000000000000, 1.322100204158, 1.801949863194, 1.928624799169, AsCl 2 2.049500087699, 2.359874667355, 2.509925231022, 2.651925028517, AsCl 3 3.187475000874, 3.466449894981, 3.703200219940, 3.866200040104, AsCl 4 4.033700079779, 4.178900072596, 4.591624885199, 4.746850275849, AsCl 5 4.919800029769, 5.251374758548, 5.549300026359, 5.799099996849, AsCl 6 5.922749710943, 6.000000000000, 25*0.0D+00/ AsCl - DATA Q_AsCl/ 40422 + DATA Q_AsCl/ 61023 1 1.66904495D+00, 1.98950731D+00, 2.46838172D+00, 2.59516553D+00, AsCl 2 2.71724989D+00, 3.05443756D+00, 3.24264729D+00, 3.44038590D+00, AsCl 3 4.33320717D+00, 4.86125935D+00, 5.33582281D+00, 5.67927950D+00, AsCl 4 6.03898384D+00, 6.34327684D+00, 7.12444891D+00, 7.38591394D+00, AsCl 5 7.65569037D+00, 8.11307050D+00, 8.47319519D+00, 8.75222550D+00, AsCl - 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00/ AsCl - DATA TQ_SeCl/ 40422 + 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00, 2.187 / AsCl + DATA TQ_SeCl/ 61023 1 1.000000000000, 1.157249834683, 1.424550170436, 1.877925062666, SeCl 2 2.121950295782, 2.456250195678, 2.581875313481, 2.718249907051, SeCl 3 2.918474753660, 3.142199964170, 3.358674879376, 3.653300029038, SeCl 4 3.957000365131, 4.171899758969, 4.430325253306, 4.651925043512, SeCl 5 4.945649845242, 5.149724651192, 5.374775046103, 5.632224728797, SeCl 6 5.827725290153, 5.934200243566, 6.000000000000, 24*0.0D+00/ SeCl - DATA Q_SeCl/ 40422 + DATA Q_SeCl/ 61023 1 2.28044376D+00, 2.43391368D+00, 2.69722584D+00, 3.14756343D+00, SeCl 2 3.39154914D+00, 3.74698087D+00, 3.89896390D+00, 4.08035328D+00, SeCl 3 4.37771470D+00, 4.74708009D+00, 5.13172920D+00, 5.68274568D+00, SeCl 4 6.26981699D+00, 6.69044141D+00, 7.18511909D+00, 7.57513708D+00, SeCl 5 8.02451328D+00, 8.29710702D+00, 8.57104984D+00, 8.86190559D+00, SeCl - 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00/ SeCl - DATA TQ_BrCl/ 40422 + 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00, SeCl + 7 3.880 / SeCl + DATA TQ_BrCl/ 61023 1 1.000000000000, 1.345549794115, 1.786999885934, 1.925525096469, BrCl 2 2.055600202415, 2.380874979489, 2.577500354997, 2.768100050127, BrCl 3 3.022450066026, 3.255774975804, 3.359774675747, 3.462099692790, BrCl @@ -5900,7 +5968,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.286275113091, 4.459975054300, 4.628674846051, 4.800775059366, BrCl 7 4.972274888881, 5.140600236679, 5.702225293760, 5.885550129623, BrCl 8 6.000000000000, 18*0.0D+00/ BrCl - DATA Q_BrCl/ 40422 + DATA Q_BrCl/ 61023 1 1.66311472D+00, 2.00694728D+00, 2.44757183D+00, 2.58622052D+00, BrCl 2 2.71767276D+00, 3.07386245D+00, 3.32895274D+00, 3.61134899D+00, BrCl 3 4.03526063D+00, 4.46087658D+00, 4.66011540D+00, 4.86339912D+00, BrCl @@ -5908,8 +5976,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.18810544D+00, 6.44267705D+00, 6.69870876D+00, 6.94666619D+00, BrCl 6 7.17181417D+00, 7.53957792D+00, 7.83189049D+00, 8.08885847D+00, BrCl 7 8.32096118D+00, 8.53447145D+00, 9.18297690D+00, 9.38020190D+00, BrCl - 8 9.50104433D+00, 18*0.0D+00/ BrCl - DATA TQ_RbCl/ 40422 + 8 9.50104433D+00, 18*0.0D+00, 1.809 / BrCl + DATA TQ_RbCl/ 61023 1 1.000000000000, 1.267949951451, 1.538849933281, 1.667825021792, RbCl 2 1.796850117739, 1.953974890014, 2.123250288024, 2.364699830950, RbCl 3 2.602175008705, 2.818175010816, 3.045549995892, 3.270425390033, RbCl @@ -5917,15 +5985,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.032950207062, 4.125149961160, 4.214124980183, 4.383950003267, RbCl 6 4.581575256953, 4.759675156339, 4.954724984426, 5.132624708442, RbCl 7 5.620800063340, 5.851025201264, 6.000000000000, 20*0.0D+00/ RbCl - DATA Q_RbCl/ 40422 + DATA Q_RbCl/ 61023 1 1.90229027D+00, 2.16943477D+00, 2.43997724D+00, 2.56922968D+00, RbCl 2 2.70024423D+00, 2.86684945D+00, 3.06382661D+00, 3.38964973D+00, RbCl 3 3.76242774D+00, 4.13819842D+00, 4.56270057D+00, 5.00800346D+00, RbCl 4 5.44014702D+00, 5.71014524D+00, 5.99962823D+00, 6.36460269D+00, RbCl 5 6.72469538D+00, 6.91040733D+00, 7.07352943D+00, 7.34252317D+00, RbCl 6 7.60056221D+00, 7.80323165D+00, 8.01134229D+00, 8.19695692D+00, RbCl - 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00/ RbCl - DATA TQ_SrCl/ 40422 + 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00, RbCl + 8 2.095 / RbCl + DATA TQ_SrCl/ 61023 1 1.000000000000, 1.319075144396, 1.641874914696, 1.782774792079, SrCl 2 1.910899863313, 2.087474615659, 2.238949953076, 2.359649706394, SrCl 3 2.480424615994, 2.717624773356, 3.000224962371, 3.279149882129, SrCl @@ -5934,7 +6003,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.314749615117, 4.414675022227, 4.509150051540, 4.689374697186, SrCl 7 4.979999534541, 5.137324826301, 5.299925160964, 5.586224832753, SrCl 8 5.843800006244, 5.938549820931, 6.000000000000, 16*0.0D+00/ SrCl - DATA Q_SrCl/ 40422 + DATA Q_SrCl/ 61023 1 2.20039070D+00, 2.51851150D+00, 2.84087278D+00, 2.98198299D+00, SrCl 2 3.11184191D+00, 3.29906065D+00, 3.47513540D+00, 3.62972484D+00, SrCl 3 3.79826067D+00, 4.16702754D+00, 4.65800724D+00, 5.18001438D+00, SrCl @@ -5942,8 +6011,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.55101173D+00, 6.85004815D+00, 7.28920763D+00, 7.51911039D+00, SrCl 6 7.74953584D+00, 8.02276059D+00, 8.26161182D+00, 8.66340390D+00, SrCl 7 9.18548857D+00, 9.42093867D+00, 9.64067389D+00, 9.98883678D+00, SrCl - 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00/ SrCl - DATA TQ_YCl/ 40422 + 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00, SrCl + 9 5.698 / SrCl + DATA TQ_YCl/ 61023 1 1.000000000000, 1.320550173493, 1.732400080064, 1.864899802120, YCl 2 1.990249778736, 2.300225158625, 2.468124849162, 2.636350007276, YCl 3 2.926075012272, 3.242500300715, 3.369699945838, 3.490049767926, YCl @@ -5952,7 +6022,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.354949564449, 4.499050167561, 4.672349687001, 4.842774793849, YCl 7 5.013600041947, 5.186250210015, 5.538450215997, 5.788150260993, YCl 8 5.919199910598, 6.000000000000, 17*0.0D+00/ YCl - DATA Q_YCl/ 40422 + DATA Q_YCl/ 61023 1 1.78056824D+00, 2.09990211D+00, 2.51119766D+00, 2.64389939D+00, YCl 2 2.77068025D+00, 3.10883279D+00, 3.32211653D+00, 3.56279018D+00, YCl 3 4.03444773D+00, 4.61159348D+00, 4.85753067D+00, 5.09755379D+00, YCl @@ -5960,8 +6030,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.45889022D+00, 6.65004395D+00, 6.85217931D+00, 7.03134224D+00, YCl 6 7.19921826D+00, 7.48066460D+00, 7.76658621D+00, 8.01045208D+00, YCl 7 8.23208063D+00, 8.44123834D+00, 8.83895293D+00, 9.10610766D+00, YCl - 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00/ YCl - DATA TQ_AgCl/ 40422 + 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00, 5.266 / YCl + DATA TQ_AgCl/ 61023 1 1.000000000000, 1.300200139168, 1.649850093336, 1.794575060786, AgCl 2 1.928974805755, 2.266400116301, 2.434800364419, 2.602849897044, AgCl 3 2.880350048136, 3.176050011546, 3.451350081129, 3.698775024161, AgCl @@ -5969,15 +6039,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.404699777414, 4.546899777290, 4.883149819580, 5.205975132360, AgCl 6 5.530074736071, 5.762924911129, 5.910249909837, 6.000000000000, AgCl 7 23*0.0D+00/ AgCl - DATA Q_AgCl/ 40422 + DATA Q_AgCl/ 61023 1 1.75579552D+00, 2.05474451D+00, 2.40375617D+00, 2.54852190D+00, AgCl 2 2.68405379D+00, 3.05198815D+00, 3.26759355D+00, 3.50975640D+00, AgCl 3 3.96262555D+00, 4.50022826D+00, 5.03915011D+00, 5.56016782D+00, AgCl 4 5.83897941D+00, 6.12007207D+00, 6.56395020D+00, 6.87728624D+00, AgCl 5 7.20923583D+00, 7.48323872D+00, 8.02378093D+00, 8.45515474D+00, AgCl 6 8.84023857D+00, 9.09837116D+00, 9.25641951D+00, 9.35122644D+00, AgCl - 7 23*0.0D+00/ AgCl - DATA TQ_CdCl/ 40422 + 7 23*0.0D+00, 4.064 / AgCl + DATA TQ_CdCl/ 61023 1 1.000000000000, 1.301599917743, 1.641024890866, 1.784824832418, CdCl 2 1.918325028011, 2.248050319542, 2.421549836825, 2.594525172448, CdCl 3 2.890400284182, 3.222224896105, 3.397749981020, 3.551050023514, CdCl @@ -5985,15 +6055,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.551799893040, 4.676849883661, 4.876149807044, 5.117075207387, CdCl 6 5.342024803787, 5.598825142881, 5.819274828495, 5.930575205845, CdCl 7 6.000000000000, 22*0.0D+00/ CdCl - DATA Q_CdCl/ 40422 + DATA Q_CdCl/ 61023 1 2.05569799D+00, 2.35601415D+00, 2.69475377D+00, 2.83856354D+00, CdCl 2 2.97320581D+00, 3.33241294D+00, 3.55402620D+00, 3.80319754D+00, CdCl 3 4.28673290D+00, 4.88997907D+00, 5.22660220D+00, 5.52876480D+00, CdCl 4 6.09661103D+00, 6.39687477D+00, 6.71275419D+00, 7.44757772D+00, CdCl 5 7.68897722D+00, 7.92827344D+00, 8.26890703D+00, 8.62370910D+00, CdCl 6 8.91451242D+00, 9.21606845D+00, 9.45902865D+00, 9.57808713D+00, CdCl - 7 9.65144764D+00, 22*0.0D+00/ CdCl - DATA TQ_InCl/ 40422 + 7 9.65144764D+00, 22*0.0D+00, 6.066 / CdCl + DATA TQ_InCl/ 61023 1 1.000000000000, 1.314800061372, 1.676924862147, 1.812324999740, InCl 2 1.936925000816, 2.105349614183, 2.248750205615, 2.464750091975, InCl 3 2.689024748006, 2.984024817836, 3.145675353805, 3.302374791377, InCl @@ -6002,7 +6072,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.311200207368, 4.392724974690, 4.474425249209, 4.643575143187, InCl 7 4.789700020197, 5.032150201043, 5.320924897945, 5.474850358516, InCl 8 5.634250070606, 5.854299648611, 6.000000000000, 16*0.0D+00/ InCl - DATA Q_InCl/ 40422 + DATA Q_InCl/ 61023 1 1.80767694D+00, 2.12133560D+00, 2.48294098D+00, 2.61862986D+00, InCl 2 2.74510104D+00, 2.92384220D+00, 3.08993002D+00, 3.37473674D+00, InCl 3 3.71659204D+00, 4.22479696D+00, 4.52453272D+00, 4.82665817D+00, InCl @@ -6010,8 +6080,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.18140458D+00, 6.47002970D+00, 6.92529586D+00, 7.14600435D+00, InCl 6 7.37793945D+00, 7.60130282D+00, 7.80633176D+00, 8.17586008D+00, InCl 7 8.44626539D+00, 8.81906307D+00, 9.17891017D+00, 9.35119199D+00, InCl - 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00/ InCl - DATA TQ_SnCl/ 40422 + 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00, InCl + 9 3.244 / InCl + DATA TQ_SnCl/ 61023 1 1.000000000000, 1.131650153393, 1.360775150747, 1.735275143847, SnCl 2 1.863050090066, 1.982625076761, 2.274999624521, 2.465200109290, SnCl 3 2.670924922600, 2.798299834348, 2.941174835519, 3.087699663467, SnCl @@ -6020,7 +6091,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.565524697729, 4.754349981705, 4.942325078715, 5.266350117791, SnCl 7 5.572775173937, 5.814024748772, 5.928224925120, 6.000000000000, SnCl 8 19*0.0D+00/ SnCl - DATA Q_SnCl/ 40422 + DATA Q_SnCl/ 61023 1 2.40606679D+00, 2.53529570D+00, 2.76161442D+00, 3.13382073D+00, SnCl 2 3.26156522D+00, 3.38273618D+00, 3.70375594D+00, 3.94854768D+00, SnCl 3 4.25200551D+00, 4.45942582D+00, 4.71073248D+00, 4.99114774D+00, SnCl @@ -6028,8 +6099,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.94325719D+00, 7.38267746D+00, 7.73753659D+00, 8.07005027D+00, SnCl 6 8.37080588D+00, 8.70694888D+00, 9.00005436D+00, 9.43510738D+00, SnCl 7 9.79552031D+00, 1.00598752D+01, 1.01813489D+01, 1.02568227D+01, SnCl - 8 19*0.0D+00/ SnCl - DATA TQ_SbCl/ 40422 + 8 19*0.0D+00, 5.958 / SnCl + DATA TQ_SbCl/ 61023 1 1.000000000000, 1.351249944473, 1.766149895983, 1.907149842290, SbCl 2 2.055175270716, 2.335549939619, 2.450899991304, 2.577525350702, SbCl 3 2.679150124950, 2.774624684721, 2.998900187082, 3.163100273526, SbCl @@ -6038,7 +6109,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.586699748921, 4.689224722402, 4.885725098872, 5.133474900457, SbCl 7 5.353574770765, 5.603224848245, 5.820999908816, 5.931250096002, SbCl 8 6.000000000000, 18*0.0D+00/ SbCl - DATA Q_SbCl/ 40422 + DATA Q_SbCl/ 61023 1 2.27224697D+00, 2.62220215D+00, 3.03650613D+00, 3.17791160D+00, SbCl 2 3.32914820D+00, 3.64543066D+00, 3.79786470D+00, 3.98666757D+00, SbCl 3 4.15561378D+00, 4.32744546D+00, 4.76733258D+00, 5.10644930D+00, SbCl @@ -6046,8 +6117,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 7.13927335D+00, 7.37472412D+00, 7.74174506D+00, 7.99772620D+00, SbCl 6 8.22812388D+00, 8.43644231D+00, 8.79324992D+00, 9.17496745D+00, SbCl 7 9.46837649D+00, 9.76808407D+00, 1.00117187D+01, 1.01309427D+01, SbCl - 8 1.02042524D+01, 18*0.0D+00/ SbCl - DATA TQ_ICl/ 40422 + 8 1.02042524D+01, 18*0.0D+00, 6.487 / SbCl + DATA TQ_ICl/ 61023 1 1.000000000000, 1.343849970920, 1.741899825171, 1.879350109877, ICl 2 2.006649846116, 2.185500314797, 2.330525041179, 2.548099793920, ICl 3 2.768550150742, 2.996425197356, 3.210100006501, 3.305775174760, ICl @@ -6056,7 +6127,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.128024698737, 4.229649586272, 4.423074775181, 4.591699873283, ICl 7 4.760500138883, 4.925975035636, 5.097649877096, 5.338424820606, ICl 8 5.673449858834, 5.877849663249, 6.000000000000, 16*0.0D+00/ ICl - DATA Q_ICl/ 40422 + DATA Q_ICl/ 61023 1 1.78791242D+00, 2.13048656D+00, 2.52797449D+00, 2.66563800D+00, ICl 2 2.79456501D+00, 2.98382479D+00, 3.15163140D+00, 3.43857043D+00, ICl 3 3.77453672D+00, 4.16214608D+00, 4.55420083D+00, 4.73757508D+00, ICl @@ -6064,8 +6135,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 5.98296378D+00, 6.31846571D+00, 6.56363327D+00, 6.80658659D+00, ICl 6 7.09690221D+00, 7.36353370D+00, 7.78879670D+00, 8.09306773D+00, ICl 7 8.35980627D+00, 8.59940304D+00, 8.83217251D+00, 9.13655000D+00, ICl - 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00/ ICl - DATA TQ_CsCl/ 40422 + 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00, ICl + 9 6.269 / ICl + DATA TQ_CsCl/ 61023 1 1.000000000000, 1.553424793174, 1.772750055097, 1.962400101384, CsCl 2 2.142975035535, 2.372700380032, 2.603849733985, 2.839224998484, CsCl 3 3.110049667902, 3.321600039096, 3.503324749630, 3.618175180514, CsCl @@ -6073,15 +6145,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.149849650305, 4.241050016366, 4.412625360670, 4.609749705212, CsCl 6 4.786300123036, 4.976425150563, 5.155224792661, 5.645750323601, CsCl 7 5.857900006563, 6.000000000000, 21*0.0D+00/ CsCl - DATA Q_CsCl/ 40422 + DATA Q_CsCl/ 61023 1 1.98668020D+00, 2.53920748D+00, 2.76087448D+00, 2.96386175D+00, CsCl 2 3.18001616D+00, 3.49876052D+00, 3.86728925D+00, 4.28153616D+00, CsCl 3 4.79445807D+00, 5.21924806D+00, 5.60726659D+00, 5.86829400D+00, CsCl 4 6.14267133D+00, 6.52289007D+00, 6.70374568D+00, 6.88457292D+00, CsCl 5 7.08257888D+00, 7.25077566D+00, 7.52474541D+00, 7.78599006D+00, CsCl 6 7.99028908D+00, 8.19565234D+00, 8.38347304D+00, 8.89030950D+00, CsCl - 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00/ CsCl - DATA TQ_BaCl/ 40422 + 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00, 5.380 / CsCl + DATA TQ_BaCl/ 61023 1 1.000000000000, 1.312524989068, 1.620249894398, 1.756825156494, BaCl 2 1.881250162034, 2.051824883098, 2.199424888336, 2.432349903116, BaCl 3 2.665299913194, 2.927374798553, 3.177574774048, 3.309800366561, BaCl @@ -6090,7 +6162,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.303775047399, 4.405899924854, 4.603199839147, 4.910725002800, BaCl 7 5.083525289408, 5.256624850718, 5.567625102773, 5.863450028372, BaCl 8 5.945424783754, 6.000000000000, 17*0.0D+00/ BaCl - DATA Q_BaCl/ 40422 + DATA Q_BaCl/ 61023 1 2.28720737D+00, 2.59896256D+00, 2.90634689D+00, 3.04319522D+00, BaCl 2 3.16944335D+00, 3.35041258D+00, 3.52160906D+00, 3.83123797D+00, BaCl 3 4.19035897D+00, 4.64141160D+00, 5.10454846D+00, 5.35933755D+00, BaCl @@ -6098,8 +6170,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.71369492D+00, 7.16582820D+00, 7.40252518D+00, 7.63759335D+00, BaCl 6 7.92537169D+00, 8.18151559D+00, 8.61438787D+00, 9.15284803D+00, BaCl 7 9.40377425D+00, 9.63064622D+00, 9.99883121D+00, 1.03220145D+01, BaCl - 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00/ BaCl - DATA TQ_YbCl/ 40422 + 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00, 8.351 / BaCl + DATA TQ_YbCl/ 61023 1 1.000000000000, 1.314325046275, 1.646450006600, 1.777325144147, YbCl 2 1.898800057398, 2.198300081034, 2.394450335718, 2.594675204426, YbCl 3 2.876924674308, 3.041724694019, 3.205450019637, 3.341524904063, YbCl @@ -6108,7 +6180,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.431475056351, 4.596549996837, 4.926299977793, 5.096075088545, YbCl 7 5.265275293782, 5.572225160073, 5.864474849660, 6.000000000000, YbCl 8 19*0.0D+00/ YbCl - DATA Q_YbCl/ 40422 + DATA Q_YbCl/ 61023 1 2.28720737D+00, 2.60075959D+00, 2.93252975D+00, 3.06368113D+00, YbCl 2 3.18689664D+00, 3.51587045D+00, 3.76922229D+00, 4.06507044D+00, YbCl 3 4.53651981D+00, 4.83404254D+00, 5.14185272D+00, 5.40576140D+00, YbCl @@ -6116,8 +6188,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.78119555D+00, 7.16734599D+00, 7.37266360D+00, 7.59310804D+00, YbCl 6 7.97800571D+00, 8.31394912D+00, 8.85807293D+00, 9.09208263D+00, YbCl 7 9.30536535D+00, 9.65985241D+00, 9.97499077D+00, 1.01169331D+01, YbCl - 8 19*0.0D+00/ YbCl - DATA TQ_AuCl/ 40422 + 8 19*0.0D+00, 3.864 / YbCl + DATA TQ_AuCl/ 61023 1 1.000000000000, 1.359475128303, 1.729750016205, 1.865649800041, AuCl 2 1.993499857730, 2.307374910537, 2.488649993679, 2.671324853715, AuCl 3 2.962974728773, 3.293624785405, 3.419174913004, 3.549900175238, AuCl @@ -6125,15 +6197,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.138850095957, 4.303049895924, 4.472624873851, 4.644175269698, AuCl 6 4.963349803202, 5.120149923029, 5.288600196137, 5.580575058926, AuCl 7 5.845625170323, 5.939074734120, 6.000000000000, 20*0.0D+00/ AuCl - DATA Q_AuCl/ 40422 + DATA Q_AuCl/ 61023 1 1.98617737D+00, 2.34480785D+00, 2.71472293D+00, 2.85078310D+00, AuCl 2 2.98001661D+00, 3.32252604D+00, 3.55419439D+00, 3.81893462D+00, AuCl 3 4.29835267D+00, 4.90157645D+00, 5.14225385D+00, 5.39900816D+00, AuCl 4 5.61669416D+00, 5.91829059D+00, 6.14032728D+00, 6.39325332D+00, AuCl 5 6.75358787D+00, 7.16445159D+00, 7.55121110D+00, 7.89397023D+00, AuCl 6 8.41874064D+00, 8.63701911D+00, 8.85207127D+00, 9.19320698D+00, AuCl - 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00/ AuCl - DATA TQ_HgCl/ 40422 + 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00, AuCl + 8 3.286 / AuCl + DATA TQ_HgCl/ 61023 1 1.000000000000, 1.305674833448, 1.598424855988, 1.741599818105, HgCl 2 1.873099942917, 2.200424886188, 2.395025446315, 2.582000339350, HgCl 3 2.802924849412, 3.010875078002, 3.219425133654, 3.394300309090, HgCl @@ -6142,7 +6215,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.401124860265, 4.528824929609, 4.627074658431, 4.724175214136, HgCl 7 4.918174698298, 5.128274740027, 5.367750250868, 5.620324962502, HgCl 8 5.812000083382, 5.928700025283, 6.000000000000, 16*0.0D+00/ HgCl - DATA Q_HgCl/ 40422 + DATA Q_HgCl/ 61023 1 2.28720737D+00, 2.59212401D+00, 2.88452215D+00, 3.02780769D+00, HgCl 2 3.16065495D+00, 3.51897514D+00, 3.77112858D+00, 4.04707205D+00, HgCl 3 4.41054662D+00, 4.78163410D+00, 5.17561090D+00, 5.52183116D+00, HgCl @@ -6150,8 +6223,9 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.65363451D+00, 6.87773200D+00, 7.10934378D+00, 7.33975945D+00, HgCl 6 7.70702872D+00, 7.99345584D+00, 8.20066621D+00, 8.39177227D+00, HgCl 7 8.73312333D+00, 9.05150117D+00, 9.36823989D+00, 9.66843282D+00, HgCl - 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00/ HgCl - DATA TQ_TlCl/ 40422 + 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00, HgCl + 9 3.765 / HgCl + DATA TQ_TlCl/ 61023 1 1.000000000000, 1.269924980778, 1.647600023583, 1.768274940073, TlCl 2 1.881900177957, 2.158925044099, 2.321650062396, 2.484124807544, TlCl 3 2.816624939824, 3.146475215791, 3.412925305720, 3.651850027080, TlCl @@ -6159,15 +6233,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.193125001872, 4.328025250010, 4.468725006821, 4.819099848754, TlCl 6 5.007799765847, 5.205675072093, 5.424550098141, 5.695174733110, TlCl 7 5.875849852976, 6.000000000000, 21*0.0D+00/ TlCl - DATA Q_TlCl/ 40422 + DATA Q_TlCl/ 61023 1 1.88395109D+00, 2.15301974D+00, 2.53021921D+00, 2.65121315D+00, TlCl 2 2.76650480D+00, 3.06845067D+00, 3.27251493D+00, 3.50136854D+00, TlCl 3 4.04069217D+00, 4.64481694D+00, 5.16892475D+00, 5.67017077D+00, TlCl 4 5.89871696D+00, 6.16684169D+00, 6.44102479D+00, 6.71252877D+00, TlCl 5 6.95597000D+00, 7.24827376D+00, 7.51303836D+00, 8.02439874D+00, TlCl 6 8.24988343D+00, 8.47178710D+00, 8.70890692D+00, 8.99476609D+00, TlCl - 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00/ TlCl - DATA TQ_PbCl/ 40422 + 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00, 6.345 / TlCl + DATA TQ_PbCl/ 61023 1 1.000000000000, 1.093824989678, 1.242074798286, 1.596849822281, PbCl 2 1.746674932072, 1.882400190206, 2.083225341988, 2.225825245153, PbCl 3 2.429050095289, 2.626299787078, 2.854849557346, 3.105424626181, PbCl @@ -6176,7 +6250,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.693150012909, 4.816599938559, 4.952400312858, 5.248450253895, PbCl 7 5.550275129704, 5.808300065891, 5.925825048768, 6.000000000000, PbCl 8 19*0.0D+00/ PbCl - DATA Q_PbCl/ 40422 + DATA Q_PbCl/ 61023 1 2.49259818D+00, 2.58495419D+00, 2.73144120D+00, 3.08380290D+00, PbCl 2 3.23324125D+00, 3.36987943D+00, 3.58105359D+00, 3.74541096D+00, PbCl 3 4.01053152D+00, 4.30465990D+00, 4.68410434D+00, 5.13520845D+00, PbCl @@ -6184,8 +6258,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.69325841D+00, 7.08729747D+00, 7.42857178D+00, 8.07498622D+00, PbCl 6 8.57027806D+00, 8.80008467D+00, 9.03389162D+00, 9.47977524D+00, PbCl 7 9.86693732D+00, 1.01649734D+01, 1.02944141D+01, 1.03746479D+01, PbCl - 8 19*0.0D+00/ PbCl - DATA TQ_AlSe/ 40422 + 8 19*0.0D+00, 3.408 / PbCl + DATA TQ_AlSe/ 61023 1 1.000000000000, 1.363774977875, 1.759850235253, 1.907624782836, AlSe 2 2.048699910702, 2.273649844337, 2.407775219798, 2.554375168962, AlSe 3 2.699624872374, 2.982650048558, 3.272550037317, 3.534849884312, AlSe @@ -6193,15 +6267,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.349600288104, 4.510050221353, 4.655949930091, 4.843499947136, AlSe 6 5.087499608233, 5.318774897510, 5.588574850450, 5.804925290923, AlSe 7 5.925600085913, 6.000000000000, 21*0.0D+00/ AlSe - DATA Q_AlSe/ 40422 + DATA Q_AlSe/ 61023 1 2.18589452D+00, 2.54859365D+00, 2.94418208D+00, 3.09197126D+00, AlSe 2 3.23398913D+00, 3.47040796D+00, 3.62517353D+00, 3.81213380D+00, AlSe 3 4.01750648D+00, 4.47015009D+00, 4.98831907D+00, 5.49047450D+00, AlSe 4 6.00931760D+00, 6.26540315D+00, 6.52438425D+00, 6.94001990D+00, AlSe 5 7.26587077D+00, 7.59954025D+00, 7.87477762D+00, 8.18925036D+00, AlSe 6 8.54357744D+00, 8.83883207D+00, 9.15210240D+00, 9.38861679D+00, AlSe - 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00/ AlSe - DATA TQ_SiSe/ 40422 + 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00, 4.885 / AlSe + DATA TQ_SiSe/ 61023 1 1.000000000000, 1.138774844796, 1.363425033468, 1.850174909308, SiSe 2 2.007149761994, 2.152025060983, 2.366875165709, 2.513374989950, SiSe 3 2.724775317493, 2.930225256849, 3.198050138816, 3.455625066252, SiSe @@ -6211,7 +6285,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 7 4.860224707642, 5.011349999844, 5.164275077172, 5.309750351765, SiSe 8 5.589925136227, 5.845600174469, 5.939299696915, 6.000000000000, SiSe 9 15*0.0D+00/ SiSe - DATA Q_SiSe/ 40422 + DATA Q_SiSe/ 61023 1 1.56356988D+00, 1.70125653D+00, 1.92474738D+00, 2.41040136D+00, SiSe 2 2.56736930D+00, 2.71332935D+00, 2.93947675D+00, 3.10927406D+00, SiSe 3 3.38801949D+00, 3.69902937D+00, 4.15403032D+00, 4.63070085D+00, SiSe @@ -6220,8 +6294,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 6.96295639D+00, 7.21346059D+00, 7.44814102D+00, 7.86351457D+00, SiSe 7 8.12777962D+00, 8.37532390D+00, 8.59699629D+00, 8.78902231D+00, SiSe 8 9.12574386D+00, 9.41005036D+00, 9.51082269D+00, 9.57538273D+00, SiSe - 9 15*0.0D+00/ SiSe - DATA TQ_GeSe/ 40422 + 9 15*0.0D+00, 5.016 / SiSe + DATA TQ_GeSe/ 61023 1 1.000000000000, 1.357950101799, 1.749849985005, 1.889449848331, GeSe 2 2.020350403626, 2.341774852862, 2.529674769193, 2.718825030050, GeSe 3 3.027375135719, 3.192900043409, 3.358474916399, 3.498675213076, GeSe @@ -6230,7 +6304,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.677624796891, 5.005949949463, 5.157100175967, 5.307524887316, GeSe 7 5.589475040968, 5.821525015551, 5.931375075661, 6.000000000000, GeSe 8 19*0.0D+00/ GeSe - DATA Q_GeSe/ 40422 + DATA Q_GeSe/ 61023 1 1.86087160D+00, 2.21771453D+00, 2.60915344D+00, 2.74890551D+00, GeSe 2 2.88120236D+00, 3.23270411D+00, 3.47480902D+00, 3.75226775D+00, GeSe 3 4.26729390D+00, 4.56786813D+00, 4.88141580D+00, 5.15588511D+00, GeSe @@ -6238,8 +6312,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.49913134D+00, 6.97528962D+00, 7.33206269D+00, 7.67130257D+00, GeSe 6 7.92975027D+00, 8.46321584D+00, 8.66605149D+00, 8.85305941D+00, GeSe 7 9.17895957D+00, 9.43225516D+00, 9.54909661D+00, 9.62133078D+00, GeSe - 8 19*0.0D+00/ GeSe - DATA TQ_KBr/ 40422 + 8 19*0.0D+00, 3.846 / GeSe + DATA TQ_KBr/ 61023 1 1.000000000000, 1.551624923532, 1.766199897142, 1.953999890711, KBr 2 2.145175412922, 2.355649675614, 2.586624763890, 2.819549777406, KBr 3 3.083075355218, 3.292549555730, 3.471300034264, 3.591799858071, KBr @@ -6247,15 +6321,15 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.206125166142, 4.371950296160, 4.570249739636, 4.748975171696, KBr 6 4.946425008513, 5.123850194295, 5.617075216032, 5.850950213048, KBr 7 6.000000000000, 22*0.0D+00/ KBr - DATA Q_KBr/ 40422 + DATA Q_KBr/ 61023 1 1.93515252D+00, 2.48575372D+00, 2.70254150D+00, 2.90309439D+00, KBr 2 3.13193932D+00, 3.42311965D+00, 3.78885701D+00, 4.19699561D+00, KBr 3 4.69459426D+00, 5.11435010D+00, 5.49490249D+00, 5.76718374D+00, KBr 4 6.05394020D+00, 6.41882430D+00, 6.77313857D+00, 6.95727268D+00, KBr 5 7.11783250D+00, 7.38077078D+00, 7.64041666D+00, 7.84448148D+00, KBr 6 8.05601019D+00, 8.24184906D+00, 8.75129895D+00, 8.98974886D+00, KBr - 7 9.14085175D+00, 22*0.0D+00/ KBr - DATA TQ_SiTe/ 40422 + 7 9.14085175D+00, 22*0.0D+00, 5.805 / KBr + DATA TQ_SiTe/ 61023 1 1.000000000000, 1.384025204864, 1.798450151751, 1.942100113005, SiTe 2 2.077475332903, 2.410699999641, 2.584775086453, 2.758074808775, SiTe 3 3.078600174409, 3.422674707331, 3.570024691966, 3.704450017666, SiTe @@ -6263,15 +6337,16 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.254900114654, 4.327550328252, 4.405924930419, 4.557399888272, SiTe 6 4.710000051927, 5.016075152887, 5.317775058762, 5.595350205404, SiTe 7 5.845425203492, 5.939299696915, 6.000000000000, 20*0.0D+00/ SiTe - DATA Q_SiTe/ 40422 + DATA Q_SiTe/ 61023 1 1.93521244D+00, 2.31824682D+00, 2.73225081D+00, 2.87598387D+00, SiTe 2 3.01251080D+00, 3.37534408D+00, 3.59772904D+00, 3.84743879D+00, SiTe 3 4.37390163D+00, 5.00357257D+00, 5.28675881D+00, 5.55125080D+00, SiTe 4 5.76678689D+00, 6.00604958D+00, 6.22105509D+00, 6.46803886D+00, SiTe 5 6.82670768D+00, 7.01422558D+00, 7.20946623D+00, 7.55648839D+00, SiTe 6 7.86221555D+00, 8.36579564D+00, 8.76881104D+00, 9.09502836D+00, SiTe - 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00/ SiTe - DATA TQ_GeTe/ 40422 + 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00, SiTe + 8 5.284 / SiTe + DATA TQ_GeTe/ 61023 1 1.000000000000, 1.336825076729, 1.683574903833, 1.815225068531, GeTe 2 1.938275023302, 2.237775135749, 2.429700223970, 2.622575402900, GeTe 3 2.960799908302, 3.133849992715, 3.305550213614, 3.457325430935, GeTe @@ -6280,7 +6355,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 6 4.491400066792, 4.625174953225, 4.815524698037, 4.967274783635, GeTe 7 5.126799684843, 5.280499834596, 5.572825166022, 5.822075127369, GeTe 8 5.931350079729, 6.000000000000, 17*0.0D+00/ GeTe - DATA Q_GeTe/ 40422 + DATA Q_GeTe/ 61023 1 2.02879229D+00, 2.36490334D+00, 2.71138252D+00, 2.84331853D+00, GeTe 2 2.96807200D+00, 3.29642669D+00, 3.54329376D+00, 3.82632493D+00, GeTe 3 4.39398090D+00, 4.71028383D+00, 5.03669422D+00, 5.33421732D+00, GeTe @@ -6288,8 +6363,8 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 6.64982426D+00, 7.05103657D+00, 7.25649507D+00, 7.46851743D+00, GeTe 6 7.80142606D+00, 8.07293166D+00, 8.39662576D+00, 8.61655310D+00, GeTe 7 8.82452373D+00, 9.01060987D+00, 9.34182205D+00, 9.61016475D+00, GeTe - 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00/ GeTe - DATA TQ_KI/ 40422 + 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00, 3.478 / GeTe + DATA TQ_KI/ 61023 1 1.000000000000, 1.300275127306, 1.516874895381, 1.697200238145, KI 2 1.897450029877, 2.072600203029, 2.314624636718, 2.577925281973, KI 3 2.832250402570, 3.084875075349, 3.296324857211, 3.483349942564, KI @@ -6297,18 +6372,19 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 5 4.051774884333, 4.160349920113, 4.261399983751, 4.451350092669, KI 6 4.618375152350, 4.785324914504, 4.960899897110, 5.137874875024, KI 7 5.720050282265, 5.890200320329, 6.000000000000, 20*0.0D+00/ KI - DATA Q_KI/ 40422 + DATA Q_KI/ 61023 1 2.05983597D+00, 2.35952236D+00, 2.57605811D+00, 2.75825750D+00, KI 2 2.97163447D+00, 3.18008139D+00, 3.51474737D+00, 3.93787386D+00, KI 3 4.39136132D+00, 4.87368406D+00, 5.29935675D+00, 5.69844525D+00, KI 4 5.97065032D+00, 6.25563166D+00, 6.64044329D+00, 6.82914513D+00, KI 5 7.01730829D+00, 7.23818835D+00, 7.42494028D+00, 7.73240837D+00, KI 6 7.96783178D+00, 8.18285640D+00, 8.39557283D+00, 8.60060698D+00, KI - 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00/ KI + 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00, KI + 8 4.476 / KI C C Molecular equilibrium constants C - DATA TK_H2/ 40422 + DATA TK_H2/ 61023 1 1.000000000000, 1.003375065592, 1.008575200994, 1.021875007743, H2 2 1.055974848325, 1.142724927983, 1.258100169405, 1.379100084934, H2 3 1.491324805052, 1.576374840096, 1.657524775856, 1.750224994401, H2 @@ -6321,7 +6397,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.843925036993, 4.932074959236, 5.094300117140, 5.203175248972, H2 B 5.325324881232, 5.447575229070, 5.570174732201, 5.743800098848, H2 C 5.885075206169, 6.000000000000, 13*0.0D+00/ H2 - DATA K_H2/ 40422 + DATA K_H2/ 61023 1 -7.02433708D-05, 6.00191140D-02, 1.51813078D-01, 3.82350693D-01, H2 2 9.46674137D-01, 2.22548710D+00, 3.63419711D+00, 4.82934041D+00, H2 3 5.73200886D+00, 6.30256581D+00, 6.76422340D+00, 7.20445283D+00, H2 @@ -6334,7 +6410,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.29751770D+01, 1.32163105D+01, 1.36013651D+01, 1.38271236D+01, H2 B 1.40587426D+01, 1.42746288D+01, 1.44804325D+01, 1.47603676D+01, H2 C 1.49820289D+01, 1.51598432D+01, 13*0.0D+00/ H2 - DATA TK_Li2/ 40422 + DATA TK_Li2/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, Li2 2 1.050675063582, 1.130075123155, 1.223649860222, 1.329924932897, Li2 3 1.405425125404, 1.482950097052, 1.556924868524, 1.634875238792, Li2 @@ -6349,7 +6425,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.181525055940, 5.314849598260, 5.436900111861, 5.551249973258, Li2 D 5.782450248461, 5.915974790863, 5.967174794729, 6.000000000000, Li2 E 7*0.0D+00/ Li2 - DATA K_Li2/ 40422 + DATA K_Li2/ 61023 1 1.55619155D-05, 5.25199596D-02, 1.28978979D-01, 3.24743590D-01, Li2 2 8.04097207D-01, 1.90611141D+00, 2.99618933D+00, 4.01298002D+00, Li2 3 4.61968605D+00, 5.16082594D+00, 5.61223511D+00, 6.03034581D+00, Li2 @@ -6364,33 +6440,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.43448899D+01, 1.46147291D+01, 1.48597746D+01, 1.50909072D+01, Li2 D 1.55584395D+01, 1.58219620D+01, 1.59208327D+01, 1.59835107D+01, Li2 E 7*0.0D+00/ Li2 - DATA TK_B2/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, B2 - 2 1.054024794544, 1.138649841531, 1.238250050463, 1.353299989563, B2 - 3 1.429774810894, 1.508150179596, 1.659424818882, 1.821125218726, B2 - 4 1.983700102856, 2.100925232591, 2.227549934610, 2.340525072123, B2 - 5 2.452075237143, 2.579550002765, 2.834875043707, 3.043524780765, B2 - 6 3.293024657215, 3.520150432115, 3.639725269519, 3.749475077131, B2 - 7 3.835999879202, 3.921774788150, 3.999250125957, 4.074249925955, B2 - 8 4.115399860213, 4.158150159392, 4.199324920995, 4.239649849236, B2 - 9 4.279649797653, 4.318349979583, 4.386449979230, 4.462799692072, B2 - A 4.539050135925, 4.625549895042, 4.713149764462, 4.897125097070, B2 - B 5.010975061585, 5.132674719737, 5.260175212408, 5.390375269538, B2 - C 5.669675001731, 5.894625366800, 6.000000000000, 12*0.0D+00/ B2 - DATA K_B2/ 40422 - 1 -5.87280360D-05, 5.89598089D-02, 1.48342916D-01, 3.74583037D-01, B2 - 2 9.27569486D-01, 2.20180419D+00, 3.46361446D+00, 4.65884890D+00, B2 - 3 5.32545105D+00, 5.92055418D+00, 6.86496260D+00, 7.64844121D+00, B2 - 4 8.26950072D+00, 8.64274067D+00, 8.99417519D+00, 9.27274407D+00, B2 - 5 9.52187900D+00, 9.77924345D+00, 1.02125541D+01, 1.04897735D+01, B2 - 6 1.07456418D+01, 1.09231786D+01, 1.09986434D+01, 1.10570759D+01, B2 - 7 1.10968812D+01, 1.11356186D+01, 1.11813282D+01, 1.12591494D+01, B2 - 8 1.13300321D+01, 1.14352653D+01, 1.15728219D+01, 1.17428559D+01, B2 - 9 1.19417173D+01, 1.21552371D+01, 1.25560720D+01, 1.30047011D+01, B2 - A 1.34230267D+01, 1.38478479D+01, 1.42237807D+01, 1.48656282D+01, B2 - B 1.51883149D+01, 1.54899875D+01, 1.57716356D+01, 1.60335183D+01, B2 - C 1.65404833D+01, 1.69192964D+01, 1.70924834D+01, 12*0.0D+00/ B2 - DATA TK_C2/ 40422 + DATA TK_B2/ 61023 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, B2 + 2 1.054849813681, 1.140699889545, 1.241774791551, 1.358525111793, B2 + 3 1.437500014154, 1.516149878850, 1.658624800766, 1.747849955977, B2 + 4 1.836600069931, 1.998449966088, 2.116275028381, 2.244699930050, B2 + 5 2.357875014367, 2.467524720330, 2.842399748590, 3.047049735273, B2 + 6 3.297249702255, 3.520325403388, 3.644875417778, 3.756274906334, B2 + 7 3.843800007864, 3.930825175301, 4.010450163100, 4.086574779387, B2 + 8 4.131299908317, 4.176849887366, 4.221050081506, 4.264250177872, B2 + 9 4.345850130692, 4.416899654880, 4.496100120456, 4.576150039497, B2 + A 4.662950297845, 4.751649731905, 4.921574805711, 5.052324790662, B2 + B 5.192875050928, 5.339450030345, 5.488075096326, 5.712074695806, B2 + C 5.903225041075, 6.000000000000, 13*0.0D+00/ B2 + DATA K_B2/ 61023 + 1 -5.87280360D-05, 5.98579730D-02, 1.50566522D-01, 3.80222060D-01, B2 + 2 9.41005333D-01, 2.23021711D+00, 3.50412051D+00, 4.70738318D+00, B2 + 3 5.38784009D+00, 5.97682201D+00, 6.86056856D+00, 7.31756765D+00, B2 + 4 7.71382651D+00, 8.31945479D+00, 8.68792455D+00, 9.03837739D+00, B2 + 5 9.31306904D+00, 9.55457159D+00, 1.02237027D+01, 1.04939191D+01, B2 + 6 1.07493811D+01, 1.09232979D+01, 1.10016169D+01, 1.10603684D+01, B2 + 7 1.11002644D+01, 1.11394903D+01, 1.11862403D+01, 1.12619845D+01, B2 + 8 1.13338819D+01, 1.14376371D+01, 1.15731483D+01, 1.17394260D+01, B2 + 9 1.21266198D+01, 1.25043149D+01, 1.29256992D+01, 1.33246817D+01, B2 + A 1.37140888D+01, 1.40647780D+01, 1.46239067D+01, 1.49785481D+01, B2 + B 1.53096724D+01, 1.56168216D+01, 1.59011883D+01, 1.62971948D+01, B2 + C 1.66174384D+01, 1.67761998D+01, 13*0.0D+00/ B2 + DATA TK_C2/ 61023 1 1.000000000000, 1.003500068803, 1.008975204486, 1.022975034992, C2 2 1.058749924759, 1.150500109400, 1.260725101543, 1.387974810374, C2 3 1.477474949136, 1.566400075365, 1.751725042524, 1.932874893883, C2 @@ -6405,7 +6481,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.031675099912, 5.244574953335, 5.494974875247, 5.648224904051, C2 D 5.814149728540, 5.925900036386, 5.971175065689, 6.000000000000, C2 E 7*0.0D+00/ C2 - DATA K_C2/ 40422 + DATA K_C2/ 61023 1 5.11390067D-05, 6.56601668D-02, 1.67446344D-01, 4.23150476D-01, C2 2 1.04799307D+00, 2.48167303D+00, 3.93317085D+00, 5.31339009D+00, C2 3 6.12840356D+00, 6.83090594D+00, 8.01382817D+00, 8.88873118D+00, C2 @@ -6420,7 +6496,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.49277854D+01, 1.55166650D+01, 1.60750250D+01, 1.63718233D+01, C2 D 1.66690432D+01, 1.68594352D+01, 1.69348870D+01, 1.69824948D+01, C2 E 7*0.0D+00/ C2 - DATA TK_N2/ 40422 + DATA TK_N2/ 61023 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, N2 2 1.055024817960, 1.141074896378, 1.244749872337, 1.360825151606, N2 3 1.437850018134, 1.515149856050, 1.662924928770, 1.828074862105, N2 @@ -6435,7 +6511,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.870450000558, 4.956175191381, 5.149824633289, 5.340375080092, N2 D 5.539799986468, 5.829225056323, 5.932124953613, 6.000000000000, N2 E 7*0.0D+00/ N2 - DATA K_N2/ 40422 + DATA K_N2/ 61023 1 -2.08194379D-04, 6.69156843D-02, 1.68943455D-01, 4.25985569D-01, N2 2 1.05168413D+00, 2.47048426D+00, 3.87581687D+00, 5.13707623D+00, N2 3 5.82924758D+00, 6.42968807D+00, 7.36862336D+00, 8.17611709D+00, N2 @@ -6450,7 +6526,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.45151056D+01, 1.48060763D+01, 1.53608607D+01, 1.58078681D+01, N2 D 1.62105584D+01, 1.67272183D+01, 1.68992470D+01, 1.70104897D+01, N2 E 7*0.0D+00/ N2 - DATA TK_O2/ 40422 + DATA TK_O2/ 61023 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021650003757, O2 2 1.055324827549, 1.142074914599, 1.244849875204, 1.360225141294, O2 3 1.445750198491, 1.533549828117, 1.619724884734, 1.712000098204, O2 @@ -6465,7 +6541,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.169199895478, 5.286600193003, 5.402500151897, 5.521300231464, O2 D 5.711799742126, 5.866700127811, 5.948800013936, 6.000000000000, O2 E 7*0.0D+00/ O2 - DATA K_O2/ 40422 + DATA K_O2/ 61023 1 3.32626851D-05, 6.50438266D-02, 1.63602180D-01, 4.12105605D-01, O2 2 1.01670515D+00, 2.39119289D+00, 3.73137247D+00, 4.94079303D+00, O2 3 5.67797241D+00, 6.32214032D+00, 6.86423280D+00, 7.36558121D+00, O2 @@ -6480,7 +6556,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.56908546D+01, 1.59948955D+01, 1.62599181D+01, 1.65058957D+01, O2 D 1.68640482D+01, 1.71338804D+01, 1.72716800D+01, 1.73562085D+01, O2 E 7*0.0D+00/ O2 - DATA TK_F2/ 40422 + DATA TK_F2/ 61023 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, F2 2 1.054549806722, 1.139824872219, 1.242799816429, 1.358725115268, F2 3 1.435199938600, 1.511175039670, 1.654050177822, 1.815125065588, F2 @@ -6494,7 +6570,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.763149938383, 4.844075068708, 5.121075123482, 5.313124889047, F2 C 5.522600009040, 5.664575026039, 5.828950099192, 5.931725018705, F2 D 5.973400030949, 6.000000000000, 9*0.0D+00/ F2 - DATA K_F2/ 40422 + DATA K_F2/ 61023 1 -2.75304697D-05, 6.54073915D-02, 1.64649641D-01, 4.15276188D-01, F2 2 1.02488344D+00, 2.40905136D+00, 3.78581795D+00, 5.02985421D+00, F2 3 5.70931178D+00, 6.29400119D+00, 7.19859229D+00, 7.98933325D+00, F2 @@ -6508,39 +6584,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35941328D+01, 1.40031723D+01, 1.50862624D+01, 1.56375292D+01, F2 C 1.61306564D+01, 1.64234321D+01, 1.67346799D+01, 1.69183534D+01, F2 D 1.69909615D+01, 1.70368122D+01, 9*0.0D+00/ F2 - DATA TK_Na2/ 40422 - 1 1.000000000000, 1.003000055957, 1.007250183183, 1.018449950655, Na2 - 2 1.047150114489, 1.121024912165, 1.207399978486, 1.307024881268, Na2 - 3 1.376975049071, 1.449299930184, 1.587650093635, 1.728474992303, Na2 - 4 1.872274926045, 2.023474864677, 2.190274648445, 2.349825350482, Na2 - 5 2.508849990790, 2.689399685134, 2.859174788708, 3.002599603046, Na2 - 6 3.119050030405, 3.216499891021, 3.314974587663, 3.409499920036, Na2 - 7 3.516350109861, 3.597874925599, 3.674975183429, 3.709625096213, Na2 - 8 3.742825264747, 3.781224999786, 3.813099905495, 3.841074963500, Na2 - 9 3.868100215034, 3.895575363684, 3.922949755467, 3.959625110744, Na2 - A 4.009850206086, 4.041999615490, 4.079575004273, 4.117975210536, Na2 - B 4.157325231695, 4.234724704067, 4.334700096987, 4.437874947947, Na2 - C 4.538575212977, 4.633549908524, 4.977300005040, 5.089975152627, Na2 - D 5.211149847035, 5.337424643753, 5.475725268422, 5.658925027355, Na2 - E 5.867700269258, 5.948575050869, 5.979824565148, 6.000000000000, Na2 - F 3*0.0D+00/ Na2 - DATA K_Na2/ 40422 - 1 -1.19536922D-05, 5.09854916D-02, 1.22679271D-01, 3.08580074D-01, Na2 - 2 7.65570505D-01, 1.82415377D+00, 2.87555791D+00, 3.88372891D+00, Na2 - 3 4.48407542D+00, 5.02734085D+00, 5.88842709D+00, 6.57773416D+00, Na2 - 4 7.13386952D+00, 7.59371021D+00, 7.98596095D+00, 8.27522256D+00, Na2 - 5 8.50111323D+00, 8.70185222D+00, 8.84997425D+00, 8.94931384D+00, Na2 - 6 9.01146714D+00, 9.04804118D+00, 9.06923883D+00, 9.07696551D+00, Na2 - 7 9.07930176D+00, 9.08436865D+00, 9.09961106D+00, 9.11361883D+00, Na2 - 8 9.13496979D+00, 9.17558232D+00, 9.22933413D+00, 9.29751852D+00, Na2 - 9 9.38656813D+00, 9.50333865D+00, 9.64643361D+00, 9.87557792D+00, Na2 - A 1.02385504D+01, 1.04860420D+01, 1.07778872D+01, 1.10704924D+01, Na2 - B 1.13586008D+01, 1.18806268D+01, 1.24640454D+01, 1.29712821D+01, Na2 - C 1.33913440D+01, 1.37340542D+01, 1.47050549D+01, 1.49823737D+01, Na2 - D 1.52823248D+01, 1.56017467D+01, 1.59538463D+01, 1.64049472D+01, Na2 - E 1.68783229D+01, 1.70489264D+01, 1.71130450D+01, 1.71539313D+01, Na2 - F 3*0.0D+00/ Na2 - DATA TK_Mg2/ 40422 + DATA TK_Na2/ 61023 + 1 1.000000000000, 1.003025056599, 1.007350186554, 1.018699954505, Na2 + 2 1.047800127117, 1.122699960853, 1.210675040178, 1.311349974345, Na2 + 3 1.382475179314, 1.455524934326, 1.595249790377, 1.738200078821, Na2 + 4 1.884075220535, 2.036200109994, 2.204150066878, 2.364749823008, Na2 + 5 2.525124649400, 2.704000099932, 2.870299955024, 3.012524813623, Na2 + 6 3.126974669110, 3.223700111984, 3.320924895173, 3.415449899504, Na2 + 7 3.525924812621, 3.607974996896, 3.686250218902, 3.755100094903, Na2 + 8 3.826225061467, 3.853999711993, 3.884375102928, 3.913625199536, Na2 + 9 3.942375109441, 3.979649611031, 4.029249860577, 4.061725137081, Na2 + A 4.100050388313, 4.138600042474, 4.178199925926, 4.256274917651, Na2 + B 4.355999757441, 4.458375322050, 4.556824988342, 4.650824802513, Na2 + C 4.978449805628, 5.094075067429, 5.216449907103, 5.339124963843, Na2 + D 5.469575166404, 5.659549923970, 5.868400155430, 5.948825009832, Na2 + E 5.979924547658, 6.000000000000, 5*0.0D+00/ Na2 + DATA K_Na2/ 61023 + 1 -1.19536922D-05, 5.14091717D-02, 1.24358627D-01, 3.12680259D-01, Na2 + 2 7.75607449D-01, 1.84634217D+00, 2.91194387D+00, 3.92321902D+00, Na2 + 3 4.52799796D+00, 5.07081545D+00, 5.92996173D+00, 6.61962142D+00, Na2 + 4 7.17396707D+00, 7.62750009D+00, 8.01410093D+00, 8.29879088D+00, Na2 + 5 8.52138308D+00, 8.71599015D+00, 8.85850745D+00, 8.95530461D+00, Na2 + 6 9.01500287D+00, 9.05012683D+00, 9.07003977D+00, 9.07717292D+00, Na2 + 7 9.07958826D+00, 9.08546390D+00, 9.10232194D+00, 9.13942140D+00, Na2 + 8 9.23268334D+00, 9.29642583D+00, 9.39038138D+00, 9.50763201D+00, Na2 + 9 9.64877131D+00, 9.86574353D+00, 1.01969240D+01, 1.04276389D+01, Na2 + A 1.07030556D+01, 1.09758017D+01, 1.12460780D+01, 1.17395594D+01, Na2 + B 1.22890208D+01, 1.27681499D+01, 1.31624219D+01, 1.34904930D+01, Na2 + C 1.44018815D+01, 1.46854132D+01, 1.49870105D+01, 1.52950701D+01, Na2 + D 1.56239293D+01, 1.60868531D+01, 1.65553672D+01, 1.67234646D+01, Na2 + E 1.67867378D+01, 1.68270924D+01, 5*0.0D+00/ Na2 + DATA TK_Mg2/ 61023 1 1.000000000000, 1.006450156217, 1.016424906315, 1.042000006898, Mg2 2 1.107525061717, 1.181224858249, 1.275225088499, 1.381475146844, Mg2 3 1.494649884539, 1.604200001412, 1.721274821771, 1.866124809896, Mg2 @@ -6555,7 +6629,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.049525100676, 5.179450190378, 5.316749944067, 5.447975156494, Mg2 D 5.579425033087, 5.831850316431, 5.934575320987, 6.000000000000, Mg2 E 7*0.0D+00/ Mg2 - DATA K_Mg2/ 40422 + DATA K_Mg2/ 61023 1 -1.24230843D-06, 9.74402745D-02, 2.45576984D-01, 6.11672466D-01, Mg2 2 1.46601268D+00, 2.29950785D+00, 3.19700988D+00, 4.02684031D+00, Mg2 3 4.73653899D+00, 5.28592873D+00, 5.75304157D+00, 6.19444207D+00, Mg2 @@ -6570,7 +6644,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.56769405D+01, 1.60181040D+01, 1.63404762D+01, 1.66230546D+01, Mg2 D 1.68883951D+01, 1.73628176D+01, 1.75456621D+01, 1.76595808D+01, Mg2 E 7*0.0D+00/ Mg2 - DATA TK_Al2/ 40422 + DATA TK_Al2/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, Al2 2 1.051124988521, 1.130400129394, 1.231775065445, 1.346674831667, Al2 3 1.441000071757, 1.532524804454, 1.617424840008, 1.698425085937, Al2 @@ -6584,7 +6658,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.653375015871, 4.861349952757, 4.996650229328, 5.147525045055, Al2 C 5.295924929865, 5.446900105643, 5.666274737077, 5.834850051023, Al2 D 5.937125056680, 6.000000000000, 9*0.0D+00/ Al2 - DATA K_Al2/ 40422 + DATA K_Al2/ 61023 1 1.70085395D-05, 5.17515379D-02, 1.28306147D-01, 3.22758136D-01, Al2 2 7.99037442D-01, 1.88265851D+00, 3.03770568D+00, 4.09782512D+00, Al2 3 4.81466431D+00, 5.40979150D+00, 5.89558983D+00, 6.31553622D+00, Al2 @@ -6598,7 +6672,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35476854D+01, 1.43026127D+01, 1.47048653D+01, 1.50932964D+01, Al2 C 1.54296589D+01, 1.57383834D+01, 1.61460064D+01, 1.64373230D+01, Al2 D 1.66077426D+01, 1.67106857D+01, 9*0.0D+00/ Al2 - DATA TK_Si2/ 40422 + DATA TK_Si2/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, Si2 2 1.050950017712, 1.130750136114, 1.236625157798, 1.339125137049, Si2 3 1.436249973092, 1.534799856974, 1.637649824688, 1.744474882397, Si2 @@ -6612,7 +6686,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.612025103128, 4.687425025045, 4.904224861275, 5.041524718886, Si2 C 5.177649784867, 5.313574813190, 5.452575340326, 5.668849823549, Si2 D 5.842249758177, 5.939749622505, 6.000000000000, 8*0.0D+00/ Si2 - DATA K_Si2/ 40422 + DATA K_Si2/ 61023 1 -1.84727289D-05, 4.80334299D-02, 1.18767277D-01, 2.99060737D-01, Si2 2 7.40050670D-01, 1.75510703D+00, 2.87708178D+00, 3.77351031D+00, Si2 3 4.49705342D+00, 5.14380381D+00, 5.75409681D+00, 6.33719642D+00, Si2 @@ -6626,7 +6700,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.40521666D+01, 1.43959050D+01, 1.52089215D+01, 1.56210676D+01, Si2 C 1.59741000D+01, 1.62858452D+01, 1.65739243D+01, 1.69799817D+01, Si2 D 1.72811507D+01, 1.74440951D+01, 1.75430295D+01, 8*0.0D+00/ Si2 - DATA TK_P2/ 40422 + DATA TK_P2/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, P2 2 1.053974793384, 1.138449836308, 1.238974926691, 1.352149965314, P2 3 1.429624807780, 1.507875172505, 1.580249921682, 1.658799804729, P2 @@ -6641,7 +6715,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.103524780689, 5.230724695605, 5.354799566798, 5.481824921646, P2 D 5.686875110848, 5.851850071635, 5.943349967529, 6.000000000000, P2 E 7*0.0D+00/ P2 - DATA K_P2/ 40422 + DATA K_P2/ 61023 1 3.78754976D-07, 6.38417012D-02, 1.60449094D-01, 4.04076178D-01, P2 2 9.97609411D-01, 2.34870993D+00, 3.67777891D+00, 4.88538762D+00, P2 3 5.57119221D+00, 6.16944792D+00, 6.65189468D+00, 7.11084930D+00, P2 @@ -6656,7 +6730,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.49657799D+01, 1.52725768D+01, 1.55419137D+01, 1.57949198D+01, P2 D 1.61696769D+01, 1.64511955D+01, 1.66021699D+01, 1.66942310D+01, P2 E 7*0.0D+00/ P2 - DATA TK_S2/ 40422 + DATA TK_S2/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, S2 2 1.052624762068, 1.134975233961, 1.233150094532, 1.344674830911, S2 3 1.419925078071, 1.495199897350, 1.638424837036, 1.795550082201, S2 @@ -6670,7 +6744,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.011349999844, 5.113250064839, 5.218574969204, 5.339600061039, S2 C 5.463399824901, 5.622525419958, 5.802149827819, 5.921499829717, S2 D 5.969450151519, 6.000000000000, 9*0.0D+00/ S2 - DATA K_S2/ 40422 + DATA K_S2/ 61023 1 6.38358333D-05, 6.09142843D-02, 1.51639560D-01, 3.81670563D-01, S2 2 9.42933463D-01, 2.22484285D+00, 3.49463293D+00, 4.66419139D+00, S2 3 5.32167392D+00, 5.89268700D+00, 6.78750964D+00, 7.55162636D+00, S2 @@ -6684,7 +6758,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50257199D+01, 1.53265912D+01, 1.56065700D+01, 1.58972474D+01, S2 C 1.61674485D+01, 1.64841825D+01, 1.68121902D+01, 1.70180523D+01, S2 D 1.70987262D+01, 1.71496100D+01, 9*0.0D+00/ S2 - DATA TK_Cl2/ 40422 + DATA TK_Cl2/ 61023 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021399999329, Cl2 2 1.054699810202, 1.140199880434, 1.242799816429, 1.358450110489, Cl2 3 1.433699904374, 1.509275208607, 1.651825126493, 1.808074918175, Cl2 @@ -6700,7 +6774,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.240174793139, 5.357500067096, 5.485974871398, 5.630899954685, Cl2 E 5.801824883034, 5.921624808286, 5.969475156777, 6.000000000000, Cl2 F 3*0.0D+00/ Cl2 - DATA K_Cl2/ 40422 + DATA K_Cl2/ 61023 1 1.96536996D-05, 6.47783719D-02, 1.62255281D-01, 4.08897847D-01, Cl2 2 1.00943469D+00, 2.37233827D+00, 3.72017982D+00, 4.94109439D+00, Cl2 3 5.60009868D+00, 6.17452397D+00, 7.06704913D+00, 7.82926824D+00, Cl2 @@ -6716,37 +6790,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.55358785D+01, 1.58460214D+01, 1.61487924D+01, 1.64563737D+01, Cl2 E 1.67864654D+01, 1.70028762D+01, 1.70866890D+01, 1.71394860D+01, Cl2 F 3*0.0D+00/ Cl2 - DATA TK_K2/ 40422 - 1 1.000000000000, 1.007200181497, 1.018299948344, 1.046775108126, K2 - 2 1.119899879426, 1.206474963003, 1.305949843189, 1.373149969244, K2 - 3 1.440625060817, 1.568225124173, 1.704524916299, 1.850774916907, K2 - 4 1.993624860865, 2.146550186181, 2.295499996751, 2.445899870240, K2 - 5 2.627524596362, 2.814374699941, 2.955550042544, 3.068699915787, K2 - 6 3.168574763785, 3.260375159461, 3.352649943920, 3.443749908072, K2 - 7 3.531174983946, 3.607325038594, 3.674800144613, 3.742275272287, K2 - 8 3.774474703452, 3.808575107631, 3.841024971920, 3.872525405936, K2 - 9 3.922199713204, 3.970325215337, 4.005724982731, 4.041249749114, K2 - A 4.085774915417, 4.127549595413, 4.207000352987, 4.289075100649, K2 - B 4.382074774283, 4.481774934866, 4.606774930214, 4.732375061725, K2 - C 4.841724871947, 4.949174949806, 5.050025200716, 5.328600159765, K2 - D 5.443649903871, 5.572050123547, 5.845375211784, 5.939424676246, K2 - E 5.976150188536, 6.000000000000, 5*0.0D+00/ K2 - DATA K_K2/ 40422 - 1 -7.03590803D-06, 1.20377519D-01, 3.02442683D-01, 7.50668317D-01, K2 - 2 1.78767381D+00, 2.83136711D+00, 3.82811171D+00, 4.40020139D+00, K2 - 3 4.90546686D+00, 5.70296940D+00, 6.37128015D+00, 6.92604431D+00, K2 - 4 7.34403417D+00, 7.68964292D+00, 7.95098897D+00, 8.15937850D+00, K2 - 5 8.35685187D+00, 8.51415442D+00, 8.60734607D+00, 8.66612347D+00, K2 - 6 8.70461092D+00, 8.72744848D+00, 8.73974660D+00, 8.74824142D+00, K2 - 7 8.76389152D+00, 8.79466046D+00, 8.84856071D+00, 8.95113575D+00, K2 - 8 9.02795538D+00, 9.13578779D+00, 9.26706308D+00, 9.42179808D+00, K2 - 9 9.71368025D+00, 1.00348612D+01, 1.02823532D+01, 1.05318715D+01, K2 - A 1.08380451D+01, 1.11132031D+01, 1.15952685D+01, 1.20343275D+01, K2 - B 1.24663940D+01, 1.28655815D+01, 1.32944391D+01, 1.36696561D+01, K2 - C 1.39690547D+01, 1.42506145D+01, 1.45091609D+01, 1.51966402D+01, K2 - D 1.54626828D+01, 1.57439271D+01, 1.62900121D+01, 1.64639189D+01, K2 - E 1.65302346D+01, 1.65728613D+01, 5*0.0D+00/ K2 - DATA TK_Cu2/ 40422 + DATA TK_K2/ 61023 + 1 1.000000000000, 1.007225182340, 1.018374949500, 1.046975111519, K2 + 2 1.120399893329, 1.207299976812, 1.307199887467, 1.374750002673, K2 + 3 1.442650119376, 1.570975187451, 1.708450001326, 1.855225009984, K2 + 4 1.997349942305, 2.149999622226, 2.298174809793, 2.448450060587, K2 + 5 2.628949888291, 2.815274653507, 2.955850106140, 3.068424962595, K2 + 6 3.168374720147, 3.260075208238, 3.352075041649, 3.443175011201, K2 + 7 3.530599859569, 3.606524864730, 3.673749911717, 3.740899965530, K2 + 8 3.773324888234, 3.807699923861, 3.840225106648, 3.871875280855, K2 + 9 3.921849774924, 3.970750142750, 4.006424869375, 4.042199579856, K2 + A 4.087174677365, 4.129324981518, 4.209025204876, 4.293849817723, K2 + B 4.393475135073, 4.493325165349, 4.614649834593, 4.750024998170, K2 + C 4.871450214234, 4.996350165094, 5.107925001963, 5.360299712354, K2 + D 5.596275056924, 5.851375146270, 5.941874977045, 6.000000000000, K2 + E 7*0.0D+00/ K2 + DATA K_K2/ 61023 + 1 -7.03590803D-06, 1.20792384D-01, 3.03658579D-01, 7.53723560D-01, K2 + 2 1.79424230D+00, 2.84046521D+00, 3.83944374D+00, 4.41294546D+00, K2 + 3 4.91965989D+00, 5.71816942D+00, 6.38816964D+00, 6.94073578D+00, K2 + 4 7.35358381D+00, 7.69644725D+00, 7.95513251D+00, 8.16252123D+00, K2 + 5 8.35821173D+00, 8.51481626D+00, 8.60752124D+00, 8.66599917D+00, K2 + 6 8.70454779D+00, 8.72739320D+00, 8.73969174D+00, 8.74817654D+00, K2 + 7 8.76373608D+00, 8.79420590D+00, 8.84742934D+00, 8.94832686D+00, K2 + 8 9.02482017D+00, 9.13264438D+00, 9.26348000D+00, 9.41834426D+00, K2 + 9 9.71145571D+00, 1.00377981D+01, 1.02872791D+01, 1.05385036D+01, K2 + A 1.08474783D+01, 1.11245853D+01, 1.16068111D+01, 1.20581161D+01, K2 + B 1.25151104D+01, 1.29081040D+01, 1.33186440D+01, 1.37158681D+01, K2 + C 1.40380966D+01, 1.43506560D+01, 1.46198633D+01, 1.51979501D+01, K2 + D 1.56925871D+01, 1.61776450D+01, 1.63394561D+01, 1.64410598D+01, K2 + E 7*0.0D+00/ K2 + DATA TK_Cu2/ 61023 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019474966441, Cu2 2 1.049725170042, 1.127600053787, 1.219774836951, 1.324799857691, Cu2 3 1.398400053805, 1.473624868030, 1.545000098030, 1.620324895695, Cu2 @@ -6760,7 +6834,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.679525204270, 4.885500135922, 5.109599718430, 5.247150339776, Cu2 C 5.382949792959, 5.613799974005, 5.799450073163, 5.924550090163, Cu2 D 5.970450190031, 6.000000000000, 9*0.0D+00/ Cu2 - DATA K_Cu2/ 40422 + DATA K_Cu2/ 61023 1 2.12731844D-05, 5.63360925D-02, 1.38320869D-01, 3.47745187D-01, Cu2 2 8.60387604D-01, 2.04052213D+00, 3.21413218D+00, 4.31227438D+00, Cu2 3 4.95864234D+00, 5.53303678D+00, 6.00996448D+00, 6.45262513D+00, Cu2 @@ -6774,7 +6848,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41522445D+01, 1.49866421D+01, 1.56881315D+01, 1.60434140D+01, Cu2 C 1.63544085D+01, 1.68203248D+01, 1.71574480D+01, 1.73723976D+01, Cu2 D 1.74494178D+01, 1.74985561D+01, 9*0.0D+00/ Cu2 - DATA TK_As2/ 40422 + DATA TK_As2/ 61023 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021850007300, As2 2 1.055824843530, 1.143299942394, 1.247824942832, 1.365649795744, As2 3 1.449349921520, 1.534774856397, 1.614249909098, 1.696700225957, As2 @@ -6787,7 +6861,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.608949842855, 4.704899945184, 4.783025167947, 4.859849684144, As2 B 5.034274979914, 5.242050214216, 5.484524740656, 5.809550336930, As2 C 5.924300037494, 6.000000000000, 13*0.0D+00/ As2 - DATA K_As2/ 40422 + DATA K_As2/ 61023 1 2.48686085D-05, 6.65915672D-02, 1.67729175D-01, 4.22612703D-01, As2 2 1.04205382D+00, 2.44776573D+00, 3.82632216D+00, 5.06993617D+00, As2 3 5.79552858D+00, 6.42775325D+00, 6.93476576D+00, 7.39236752D+00, As2 @@ -6800,7 +6874,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.28929985D+01, 1.32586752D+01, 1.35340411D+01, 1.37841657D+01, As2 B 1.42834295D+01, 1.47816736D+01, 1.52764258D+01, 1.58564424D+01, As2 C 1.60478466D+01, 1.61715927D+01, 13*0.0D+00/ As2 - DATA TK_Se2/ 40422 + DATA TK_Se2/ 61023 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Se2 2 1.053249776566, 1.136699946892, 1.235950141826, 1.347849867090, Se2 3 1.426374951254, 1.506450146727, 1.581674949906, 1.661124872387, Se2 @@ -6815,7 +6889,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.224625294791, 5.360574773907, 5.483699873725, 5.640075340344, Se2 D 5.805700190981, 5.922824726743, 5.969975261950, 6.000000000000, Se2 E 7*0.0D+00/ Se2 - DATA K_Se2/ 40422 + DATA K_Se2/ 61023 1 1.99707354D-05, 6.18708209D-02, 1.54782905D-01, 3.89490523D-01, Se2 2 9.61679113D-01, 2.26858189D+00, 3.55704354D+00, 4.73304128D+00, Se2 3 5.41821671D+00, 6.02037747D+00, 6.51185522D+00, 6.96574612D+00, Se2 @@ -6830,35 +6904,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.50701569D+01, 1.53826254D+01, 1.56392350D+01, 1.59390848D+01, Se2 D 1.62344207D+01, 1.64336430D+01, 1.65121336D+01, 1.65616797D+01, Se2 E 7*0.0D+00/ Se2 - DATA TK_Sb2/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Sb2 - 2 1.053299777726, 1.136849921505, 1.236250148925, 1.348324877791, Sb2 - 3 1.427599765747, 1.508750195069, 1.584700041012, 1.665024962998, Sb2 - 4 1.739949788708, 1.820075194240, 1.979274988472, 2.110799840847, Sb2 - 5 2.249125144583, 2.401249875395, 2.561625149061, 2.697575225876, Sb2 - 6 2.836324810179, 3.104049690058, 3.210899880046, 3.321274969799, Sb2 - 7 3.527100072700, 3.604649594997, 3.682399891709, 3.840575047705, Sb2 - 8 3.920674982128, 4.003849856896, 4.063999748345, 4.132824774571, Sb2 - 9 4.181874989666, 4.238200082680, 4.309550310016, 4.359424746228, Sb2 - A 4.415224931424, 4.493900067978, 4.583775228243, 4.669099889455, Sb2 - B 4.753649834486, 4.946600045381, 5.064674636108, 5.202300320203, Sb2 - C 5.330375002502, 5.463874925982, 5.676124999240, 5.846600008624, Sb2 - D 5.941424882034, 6.000000000000, 9*0.0D+00/ Sb2 - DATA K_Sb2/ 40422 - 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04216482D-01, Sb2 - 2 9.98884746D-01, 2.35587028D+00, 3.69274231D+00, 4.91129339D+00, Sb2 - 3 5.62548341D+00, 6.25383299D+00, 6.76337331D+00, 7.23334925D+00, Sb2 - 4 7.61810082D+00, 7.98135901D+00, 8.58328428D+00, 8.98386997D+00, Sb2 - 5 9.32947400D+00, 9.63661370D+00, 9.89500298D+00, 1.00734238D+01, Sb2 - 6 1.02261842D+01, 1.04615635D+01, 1.05403384D+01, 1.06173727D+01, Sb2 - 7 1.07756053D+01, 1.08509219D+01, 1.09378666D+01, 1.11379006D+01, Sb2 - 8 1.12406463D+01, 1.13473307D+01, 1.14324517D+01, 1.15548029D+01, Sb2 - 9 1.16696445D+01, 1.18381266D+01, 1.21069925D+01, 1.23227308D+01, Sb2 - A 1.25784819D+01, 1.29436122D+01, 1.33434439D+01, 1.36939003D+01, Sb2 - B 1.40104919D+01, 1.46289723D+01, 1.49489062D+01, 1.52795597D+01, Sb2 - C 1.55561141D+01, 1.58207519D+01, 1.62071369D+01, 1.64972575D+01, Sb2 - D 1.66533872D+01, 1.67483970D+01, 9*0.0D+00/ Sb2 - DATA TK_Te2/ 40422 + DATA TK_Sb2/ 61023 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, Sb2 + 2 1.053349778886, 1.136949904581, 1.236425153066, 1.348574883423, Sb2 + 3 1.427924772493, 1.509175206029, 1.585025051584, 1.665599975062, Sb2 + 4 1.740574793963, 1.820775210564, 1.980025006800, 2.111124907051, Sb2 + 5 2.249575071345, 2.401574945322, 2.561675140955, 2.697425222133, Sb2 + 6 2.835599926151, 3.101950042887, 3.209775060494, 3.320349772572, Sb2 + 7 3.528000074948, 3.605449631102, 3.682749930742, 3.840874997182, Sb2 + 8 3.920525008579, 4.003474777579, 4.064074734886, 4.133649950634, Sb2 + 9 4.182974988020, 4.239524869360, 4.310975244227, 4.360774816936, Sb2 + A 4.416349745685, 4.495049892557, 4.585075004930, 4.670574988699, Sb2 + B 4.754975113149, 4.947650209447, 5.065024588909, 5.202750321741, Sb2 + C 5.330650059567, 5.464225000463, 5.676399951984, 5.846625004478, Sb2 + D 5.941449887313, 6.000000000000, 9*0.0D+00/ Sb2 + DATA K_Sb2/ 61023 + 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04690534D-01, Sb2 + 2 9.99769971D-01, 2.35735678D+00, 3.69486544D+00, 4.91372166D+00, Sb2 + 3 5.62819460D+00, 6.25688246D+00, 6.76540939D+00, 7.23648726D+00, Sb2 + 4 7.62111671D+00, 7.98433620D+00, 8.58579519D+00, 8.98476731D+00, Sb2 + 5 9.33048726D+00, 9.63719965D+00, 9.89507478D+00, 1.00732440D+01, Sb2 + 6 1.02254505D+01, 1.04599481D+01, 1.05395387D+01, 1.06167293D+01, Sb2 + 7 1.07764150D+01, 1.08517593D+01, 1.09382817D+01, 1.11382869D+01, Sb2 + 8 1.12404366D+01, 1.13467073D+01, 1.14321738D+01, 1.15553704D+01, Sb2 + 9 1.16704356D+01, 1.18388873D+01, 1.21067293D+01, 1.23208394D+01, Sb2 + A 1.25739369D+01, 1.29369693D+01, 1.33352846D+01, 1.36847255D+01, Sb2 + B 1.39993668D+01, 1.46148511D+01, 1.49321754D+01, 1.52625563D+01, Sb2 + C 1.55384003D+01, 1.58029451D+01, 1.61889397D+01, 1.64785202D+01, Sb2 + D 1.66346079D+01, 1.67295557D+01, 9*0.0D+00/ Sb2 + DATA TK_Te2/ 61023 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, Te2 2 1.052774765548, 1.135500149987, 1.233675101574, 1.344724822426, Te2 3 1.422450123611, 1.502225057925, 1.575999835006, 1.656474950577, Te2 @@ -6872,7 +6946,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.985999856890, 5.211124851613, 5.345500188722, 5.469600171425, Te2 C 5.633624931787, 5.809225266460, 5.923799932155, 5.970375202893, Te2 D 6.000000000000, 10*0.0D+00/ Te2 - DATA K_Te2/ 40422 + DATA K_Te2/ 61023 1 -2.22806564D-05, 6.10403393D-02, 1.52548596D-01, 3.83822220D-01, Te2 2 9.48669676D-01, 2.23993185D+00, 3.51261412D+00, 4.68028482D+00, Te2 3 5.35989776D+00, 5.96162496D+00, 6.44575282D+00, 6.90752398D+00, Te2 @@ -6886,39 +6960,39 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41924658D+01, 1.48182064D+01, 1.51343525D+01, 1.53991736D+01, Te2 C 1.57198147D+01, 1.60369508D+01, 1.62336692D+01, 1.63118785D+01, Te2 D 1.63611705D+01, 10*0.0D+00/ Te2 - DATA TK_I2/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, I2 - 2 1.051599909290, 1.132525170361, 1.228149961511, 1.336625073803, I2 - 3 1.414324937214, 1.494499880394, 1.569150149865, 1.648975066210, I2 - 4 1.726549946246, 1.806599883715, 1.966625187309, 2.167474560106, I2 - 5 2.386175026043, 2.580149956489, 2.784224977262, 2.957175387020, I2 - 6 3.135125209390, 3.204225059414, 3.272824990983, 3.339425039856, I2 - 7 3.396025280421, 3.489999756686, 3.574999800273, 3.711974717061, I2 - 8 3.798824939757, 3.914225095912, 3.988799984007, 4.059050204265, I2 - 9 4.095250210775, 4.129550030461, 4.166499715825, 4.205375005989, I2 - A 4.241350080217, 4.277050064821, 4.319824736889, 4.363774966168, I2 - B 4.399524690111, 4.435575322478, 4.480599684053, 4.522025102185, I2 - C 4.599500288519, 4.671824776235, 4.741150014882, 4.832225421394, I2 - D 4.944724753234, 5.077950262269, 5.209225175753, 5.331725282637, I2 - E 5.459325160978, 5.670874925753, 5.840425064599, 5.939224709317, I2 - F 6.000000000000, 2*0.0D+00/ I2 - DATA K_I2/ 40422 - 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87172827D-01, I2 - 2 9.57100908D-01, 2.26394356D+00, 3.55116584D+00, 4.74024856D+00, I2 - 3 5.44938720D+00, 6.07951355D+00, 6.58856221D+00, 7.06352071D+00, I2 - 4 7.46718941D+00, 7.83308965D+00, 8.43836067D+00, 9.01185099D+00, I2 - 5 9.46313374D+00, 9.75671837D+00, 9.99169558D+00, 1.01497441D+01, I2 - 6 1.02843179D+01, 1.03300869D+01, 1.03712407D+01, 1.04049703D+01, I2 - 7 1.04258273D+01, 1.04350785D+01, 1.04079684D+01, 1.03069580D+01, I2 - 8 1.02333135D+01, 1.01548714D+01, 1.01245905D+01, 1.01194473D+01, I2 - 9 1.01319299D+01, 1.01592145D+01, 1.02126291D+01, 1.03047529D+01, I2 - A 1.04293413D+01, 1.05919519D+01, 1.08319247D+01, 1.11150555D+01, I2 - B 1.13601788D+01, 1.16115336D+01, 1.19218292D+01, 1.21975511D+01, I2 - C 1.26777355D+01, 1.30804236D+01, 1.34267984D+01, 1.38295474D+01, I2 - D 1.42585094D+01, 1.46898747D+01, 1.50540465D+01, 1.53536415D+01, I2 - E 1.56351162D+01, 1.60536259D+01, 1.63598260D+01, 1.65300747D+01, I2 - F 1.66324970D+01, 2*0.0D+00/ I2 - DATA TK_Cs2/ 40422 + DATA TK_I2/ 61023 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, I2 + 2 1.051674896780, 1.132725175553, 1.228524972470, 1.337100080751, I2 + 3 1.414874947605, 1.495149896565, 1.569750166530, 1.649900094886, I2 + 4 1.727349969638, 1.807649912695, 1.968100114126, 2.168324721439, I2 + 5 2.387649838656, 2.582050349698, 2.785699997414, 2.958625269169, I2 + 6 3.135950066981, 3.204949934525, 3.273449885678, 3.339950153399, I2 + 7 3.396525192242, 3.490324829748, 3.575224850198, 3.712024709002, I2 + 8 3.799049987237, 3.914700013877, 3.989299897677, 4.059575314214, I2 + 9 4.095775125576, 4.130100111421, 4.167299583856, 4.206350214188, I2 + A 4.242525320812, 4.278425004946, 4.321199949398, 4.365224808233, I2 + B 4.400974826986, 4.437125074607, 4.481799940202, 4.523399877240, I2 + C 4.601225184485, 4.673824950565, 4.743625109965, 4.945974913711, I2 + D 5.078950096295, 5.209825084289, 5.333825232506, 5.459775090992, I2 + E 5.671174875638, 5.840475056204, 5.939249705183, 6.000000000000, I2 + F 3*0.0D+00/ I2 + DATA K_I2/ 61023 + 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87641818D-01, I2 + 2 9.58417280D-01, 2.26690829D+00, 3.55573647D+00, 4.74491538D+00, I2 + 3 5.45404043D+00, 6.08424943D+00, 6.59238469D+00, 7.06865082D+00, I2 + 4 7.47108720D+00, 7.83758205D+00, 8.44326139D+00, 9.01391673D+00, I2 + 5 9.46569490D+00, 9.75921252D+00, 9.99318223D+00, 1.01509444D+01, I2 + 6 1.02848859D+01, 1.03305464D+01, 1.03715905D+01, 1.04052023D+01, I2 + 7 1.04259690D+01, 1.04350420D+01, 1.04078514D+01, 1.03069149D+01, I2 + 8 1.02331327D+01, 1.01546168D+01, 1.01244259D+01, 1.01193225D+01, I2 + 9 1.01317256D+01, 1.01587972D+01, 1.02121152D+01, 1.03038953D+01, I2 + A 1.04281271D+01, 1.05902669D+01, 1.08280744D+01, 1.11090183D+01, I2 + B 1.13518653D+01, 1.16016398D+01, 1.19068940D+01, 1.21815648D+01, I2 + C 1.26601983D+01, 1.30613554D+01, 1.34074259D+01, 1.42288664D+01, I2 + D 1.46575349D+01, 1.50193640D+01, 1.53216227D+01, 1.55986942D+01, I2 + E 1.60162562D+01, 1.63216940D+01, 1.64917743D+01, 1.65940911D+01, I2 + F 3*0.0D+00/ I2 + DATA TK_Cs2/ 61023 1 1.000000000000, 1.006875170543, 1.017499936023, 1.044750072213, Cs2 2 1.114624838756, 1.192925118979, 1.293375057453, 1.410024850941, Cs2 3 1.535549866210, 1.663049930801, 1.800950024763, 1.944000145851, Cs2 @@ -6932,7 +7006,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.488050104954, 4.602899890121, 4.783325118891, 4.960949888797, Cs2 C 5.140700221178, 5.318324970073, 5.596550012781, 5.850950213048, Cs2 D 5.941499897869, 6.000000000000, 9*0.0D+00/ Cs2 - DATA K_Cs2/ 40422 + DATA K_Cs2/ 61023 1 7.36910846D-06, 1.12463297D-01, 2.83085096D-01, 7.03688335D-01, Cs2 2 1.67889634D+00, 2.61622770D+00, 3.61742379D+00, 4.54948654D+00, Cs2 3 5.33456142D+00, 5.95350980D+00, 6.46938962D+00, 6.87867498D+00, Cs2 @@ -6946,285 +7020,291 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.30672672D+01, 1.34761076D+01, 1.40120495D+01, 1.44514147D+01, Cs2 C 1.48373068D+01, 1.51801417D+01, 1.56693140D+01, 1.60865415D+01, Cs2 D 1.62308026D+01, 1.63231419D+01, 9*0.0D+00/ Cs2 - DATA TK_H2p/ 40422 - 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2p - 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2p - 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2p - 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2p - 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2p - 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2p - 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2p - 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2p - 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2p - A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2p - B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2p - DATA K_H2p/ 40422 - 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2p - 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2p - 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2p - 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2p - 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2p - 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2p - 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2p - 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2p - 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2p - A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2p - B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2p - DATA TK_He2p/ 40422 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2p - 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2p - 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2p - 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2p - 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2p - 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2p - 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2p - 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2p - 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2p - A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2p - B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2p - C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2p - D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2p - E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2p - F 5.940424670899, 5.976750092199, 6.000000000000/ He2p - DATA K_He2p/ 40422 - 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2p - 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2p - 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2p - 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2p - 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2p - 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2p - 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2p - 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2p - 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2p - A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2p - B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2p - C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2p - D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2p - E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2p - F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2p - DATA TK_C2p/ 40422 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2p - 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2p - 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2p - 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2p - 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2p - 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2p - 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2p - 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2p - 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2p - A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2p - B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2p - C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2p - DATA K_C2p/ 40422 - 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2p - 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2p - 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2p - 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2p - 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2p - 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2p - 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2p - 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2p - 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2p - A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2p - B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2p - C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2p - DATA TK_N2p/ 40422 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2p - 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2p - 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2p - 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2p - 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2p - 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2p - 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2p - 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2p - 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2p - A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2p - B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2p - C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2p - D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2p - DATA K_N2p/ 40422 - 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2p - 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2p - 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2p - 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2p - 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2p - 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2p - 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2p - 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2p - 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2p - A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2p - B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2p - C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2p - D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2p - DATA TK_O2p/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2p - 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2p - 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2p - 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2p - 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2p - 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2p - 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2p - 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2p - 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2p - A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2p - B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2p - C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2p - D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2p - E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2p - DATA K_O2p/ 40422 - 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2p - 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2p - 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2p - 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2p - 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2p - 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2p - 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2p - 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2p - 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2p - A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2p - B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2p - C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2p - D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2p - E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2p - DATA TK_Ne2p/ 40422 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2p - 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2p - 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2p - 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2p - 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2p - 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2p - 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2p - 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2p - 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2p - A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2p - B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2p - C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2p - D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2p - E 6.000000000000, 6*0.0D+00/ Ne2p - DATA K_Ne2p/ 40422 - 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2p - 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2p - 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2p - 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2p - 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2p - 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2p - 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2p - 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2p - 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2p - A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2p - B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2p - C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2p - D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2p - E 1.81720196D+01, 6*0.0D+00/ Ne2p - DATA TK_P2p/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2p - 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2p - 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2p - 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2p - 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2p - 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2p - 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2p - 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2p - 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2p - A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2p - B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2p - C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2p - D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2p - DATA K_P2p/ 40422 - 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2p - 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2p - 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2p - 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2p - 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2p - 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2p - 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2p - 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2p - 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2p - A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2p - B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2p - C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2p - D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2p - DATA TK_S2p/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2p - 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2p - 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2p - 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2p - 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2p - 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2p - 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2p - 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2p - 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2p - A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2p - B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2p - C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2p - D 6.000000000000, 10*0.0D+00/ S2p - DATA K_S2p/ 40422 - 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2p - 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2p - 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2p - 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2p - 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2p - 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2p - 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2p - 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2p - 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2p - A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2p - B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2p - C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2p - D 1.71056381D+01, 10*0.0D+00/ S2p - DATA TK_H2m/ 40422 - 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023100039249, H2m - 2 1.059024930851, 1.151400131302, 1.264049855727, 1.388499822092, H2m - 3 1.473999875076, 1.559374925157, 1.645574995030, 1.734200119938, H2m - 4 1.830124917139, 1.913874945108, 2.097124911746, 2.212874685749, H2m - 5 2.353474792964, 2.484624731491, 2.674975178052, 2.861549973073, H2m - 6 3.038025289555, 3.211824733834, 3.507574721109, 3.615524889349, H2m - 7 3.716624882218, 3.962474607799, 4.049275032737, 4.134050035998, H2m - 8 4.202725305700, 4.270150425297, 4.359724697384, 4.400474716054, H2m - 9 4.441349857104, 4.521425212931, 4.590924996416, 4.670050077934, H2m - A 4.747475410138, 4.822175171682, 4.896350233074, 5.081100161996, H2m - B 5.278549980054, 5.504475000944, 5.817125048801, 5.927299805258, H2m - C 6.000000000000, 14*0.0D+00/ H2m - DATA K_H2m/ 40422 - 1 -2.61176324D-06, 5.40229595D-02, 1.37583517D-01, 3.47445986D-01, H2m - 2 8.58264867D-01, 2.02459227D+00, 3.20786246D+00, 4.27726138D+00, H2m - 3 4.89855581D+00, 5.44458239D+00, 5.93258960D+00, 6.37823978D+00, H2m - 4 6.80629744D+00, 7.14032566D+00, 7.76063327D+00, 8.08430700D+00, H2m - 5 8.42232094D+00, 8.70011181D+00, 9.06421849D+00, 9.39229154D+00, H2m - 6 9.68338983D+00, 9.94975054D+00, 1.03272173D+01, 1.04315927D+01, H2m - 7 1.05108993D+01, 1.06531164D+01, 1.06987064D+01, 1.07461772D+01, H2m - 8 1.07907072D+01, 1.08483764D+01, 1.09757197D+01, 1.10645276D+01, H2m - 9 1.11760169D+01, 1.14478239D+01, 1.17135733D+01, 1.20175747D+01, H2m - A 1.22996798D+01, 1.25520131D+01, 1.27830695D+01, 1.32857720D+01, H2m - B 1.37375633D+01, 1.41854788D+01, 1.47358665D+01, 1.49183518D+01, H2m - C 1.50365827D+01, 14*0.0D+00/ H2m - DATA TK_C2m/ 40422 - 1 1.000000000000, 1.003550070088, 1.009150206014, 1.023375048615, C2m - 2 1.059799948020, 1.153125168449, 1.264099856899, 1.394949969312, C2m - 3 1.475749910615, 1.556374851180, 1.641399901379, 1.730850041849, C2m - 4 1.907524780800, 2.087199663971, 2.219200082415, 2.362825128770, C2m - 5 2.492075220453, 2.624500082465, 2.780149757279, 3.004324967863, C2m - 6 3.189499650381, 3.350075376581, 3.489999756686, 3.610249708845, C2m - 7 3.693649935786, 3.785825021348, 3.868025227748, 3.959225179019, C2m - 8 4.053374951514, 4.136524975469, 4.212774681484, 4.298274816108, C2m - 9 4.340300088603, 4.380974958697, 4.467224790237, 4.541449717164, C2m - A 4.626449755403, 4.706875319070, 4.852499959973, 5.084925046272, C2m - B 5.498850199039, 5.698075129784, 5.847499859363, 5.942225050942, C2m - C 6.000000000000, 14*0.0D+00/ C2m - DATA K_C2m/ 40422 - 1 1.00415703D-04, 6.60225308D-02, 1.69071805D-01, 4.25789772D-01, C2m - 2 1.05156637D+00, 2.46893285D+00, 3.86288182D+00, 5.18631783D+00, C2m - 3 5.86500294D+00, 6.45550466D+00, 6.99842062D+00, 7.49490299D+00, C2m - 4 8.29754753D+00, 8.93541973D+00, 9.32351077D+00, 9.69041060D+00, C2m - 5 9.98397675D+00, 1.02574678D+01, 1.05494301D+01, 1.09145299D+01, C2m - 6 1.11644091D+01, 1.13470464D+01, 1.14908365D+01, 1.16132063D+01, C2m - 7 1.16983836D+01, 1.17871479D+01, 1.18546764D+01, 1.19125992D+01, C2m - 8 1.19577097D+01, 1.19958266D+01, 1.20446483D+01, 1.21414843D+01, C2m - 9 1.22136170D+01, 1.23001749D+01, 1.25278563D+01, 1.27497734D+01, C2m - A 1.30076040D+01, 1.32425864D+01, 1.36351670D+01, 1.41828333D+01, C2m - B 1.49937096D+01, 1.53366150D+01, 1.55820270D+01, 1.57339672D+01, C2m - C 1.58255713D+01, 14*0.0D+00/ C2m - DATA TK_LiH/ 40422 + DATA TK_H2p/ 61023 + 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2+ + 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2+ + 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2+ + 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2+ + 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2+ + 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2+ + 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2+ + 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2+ + 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2+ + A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2+ + B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2+ + DATA K_H2p/ 61023 + 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2+ + 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2+ + 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2+ + 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2+ + 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2+ + 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2+ + 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2+ + 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2+ + 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2+ + A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2+ + B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2+ + DATA TK_He2p/ 61023 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2+ + 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2+ + 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2+ + 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2+ + 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2+ + 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2+ + 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2+ + 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2+ + 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2+ + A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2+ + B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2+ + C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2+ + D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2+ + E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2+ + F 5.940424670899, 5.976750092199, 6.000000000000/ He2+ + DATA K_He2p/ 61023 + 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2+ + 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2+ + 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2+ + 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2+ + 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2+ + 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2+ + 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2+ + 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2+ + 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2+ + A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2+ + B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2+ + C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2+ + D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2+ + E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2+ + F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2+ + DATA TK_C2p/ 61023 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2+ + 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2+ + 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2+ + 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2+ + 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2+ + 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2+ + 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2+ + 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2+ + 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2+ + A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2+ + B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2+ + C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2+ + DATA K_C2p/ 61023 + 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2+ + 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2+ + 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2+ + 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2+ + 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2+ + 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2+ + 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2+ + 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2+ + 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2+ + A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2+ + B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2+ + C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2+ + DATA TK_N2p/ 61023 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2+ + 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2+ + 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2+ + 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2+ + 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2+ + 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2+ + 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2+ + 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2+ + 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2+ + A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2+ + B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2+ + C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2+ + D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2+ + DATA K_N2p/ 61023 + 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2+ + 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2+ + 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2+ + 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2+ + 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2+ + 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2+ + 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2+ + 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2+ + 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2+ + A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2+ + B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2+ + C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2+ + D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2+ + DATA TK_O2p/ 61023 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2+ + 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2+ + 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2+ + 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2+ + 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2+ + 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2+ + 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2+ + 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2+ + 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2+ + A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2+ + B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2+ + C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2+ + D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2+ + E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2+ + DATA K_O2p/ 61023 + 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2+ + 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2+ + 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2+ + 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2+ + 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2+ + 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2+ + 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2+ + 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2+ + 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2+ + A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2+ + B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2+ + C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2+ + D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2+ + E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2+ + DATA TK_Ne2p/ 61023 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2+ + 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2+ + 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2+ + 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2+ + 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2+ + 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2+ + 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2+ + 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2+ + 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2+ + A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2+ + B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2+ + C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2+ + D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2+ + E 6.000000000000, 6*0.0D+00/ Ne2+ + DATA K_Ne2p/ 61023 + 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2+ + 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2+ + 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2+ + 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2+ + 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2+ + 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2+ + 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2+ + 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2+ + 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2+ + A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2+ + B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2+ + C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2+ + D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2+ + E 1.81720196D+01, 6*0.0D+00/ Ne2+ + DATA TK_P2p/ 61023 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2+ + 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2+ + 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2+ + 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2+ + 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2+ + 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2+ + 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2+ + 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2+ + 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2+ + A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2+ + B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2+ + C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2+ + D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2+ + DATA K_P2p/ 61023 + 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2+ + 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2+ + 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2+ + 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2+ + 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2+ + 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2+ + 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2+ + 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2+ + 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2+ + A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2+ + B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2+ + C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2+ + D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2+ + DATA TK_S2p/ 61023 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2+ + 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2+ + 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2+ + 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2+ + 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2+ + 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2+ + 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2+ + 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2+ + 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2+ + A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2+ + B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2+ + C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2+ + D 6.000000000000, 10*0.0D+00/ S2+ + DATA K_S2p/ 61023 + 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2+ + 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2+ + 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2+ + 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2+ + 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2+ + 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2+ + 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2+ + 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2+ + 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2+ + A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2+ + B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2+ + C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2+ + D 1.71056381D+01, 10*0.0D+00/ S2+ + DATA TK_H2m/ 61023 + 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021074993571, H2- + 2 1.053824789904, 1.138174829125, 1.238724969371, 1.351899959525, H2- + 3 1.432199871251, 1.514024843056, 1.593700004363, 1.678399789220, H2- + 4 1.759050214469, 1.844324914811, 2.002824652334, 2.087699653499, H2- + 5 2.178625014614, 2.302024861945, 2.421474849216, 2.572000128893, H2- + 6 2.731699906387, 2.953225228148, 3.157275214167, 3.490674908430, H2- + 7 3.595575169986, 3.700299870770, 3.935950280300, 4.030849921716, H2- + 8 4.119474959190, 4.192450091032, 4.230824709485, 4.264825301253, H2- + 9 4.356399838030, 4.397849970249, 4.439874592264, 4.480699705399, H2- + A 4.519675403324, 4.554525204633, 4.589475034078, 4.630225091474, H2- + B 4.668699801910, 4.746450189904, 4.819699739564, 4.891375106916, H2- + C 5.066049810375, 5.166149767775, 5.267749981485, 5.387549814901, H2- + D 5.496850268441, 5.646200246961, 5.815099612507, 5.926399953840, H2- + E 5.971375031388, 6.000000000000, 5*0.0D+00/ H2- + DATA K_H2m/ 61023 + 1 2.50515200D-06, 7.06060368D-02, 1.77073377D-01, 4.47270068D-01, H2- + 2 1.11045358D+00, 2.65780420D+00, 4.24575756D+00, 5.76704942D+00, H2- + 3 6.70985104D+00, 7.57560238D+00, 8.34112786D+00, 9.08411627D+00, H2- + 4 9.73389539D+00, 1.03687431D+01, 1.14299700D+01, 1.19436804D+01, H2- + 5 1.24573560D+01, 1.31035659D+01, 1.36870956D+01, 1.43833878D+01, H2- + 6 1.50906720D+01, 1.60358170D+01, 1.68758064D+01, 1.81556025D+01, H2- + 7 1.85237778D+01, 1.88718547D+01, 1.96024213D+01, 1.98896902D+01, H2- + 8 2.01610978D+01, 2.03934817D+01, 2.05241649D+01, 2.06493856D+01, H2- + 9 2.10703242D+01, 2.13216219D+01, 2.16220546D+01, 2.19534400D+01, H2- + A 2.22966826D+01, 2.26169241D+01, 2.29433673D+01, 2.33232751D+01, H2- + B 2.36760054D+01, 2.43592410D+01, 2.49600177D+01, 2.55073609D+01, H2- + C 2.66952136D+01, 2.73006800D+01, 2.78724008D+01, 2.85028810D+01, H2- + D 2.90460240D+01, 2.97510816D+01, 3.05111228D+01, 3.09964559D+01, H2- + E 3.11898671D+01, 3.13122643D+01, 5*0.0D+00/ H2- + DATA TK_C2m/ 61023 + 1 1.000000000000, 1.003500068803, 1.009000204704, 1.022975034992, C2- + 2 1.058774925313, 1.150325105141, 1.263074832865, 1.389674848320, C2- + 3 1.540199979339, 1.709450032471, 1.878575084201, 2.050050189685, C2- + 4 2.181475058991, 2.323850014339, 2.456975353901, 2.590999992144, C2- + 5 2.781149974519, 2.909499916119, 3.057199929956, 3.255525016533, C2- + 6 3.461799741736, 3.535900042987, 3.615899964360, 3.761250010938, C2- + 7 3.821124925229, 3.884925223871, 3.973425045031, 4.059350267093, C2- + 8 4.137574823195, 4.214174991246, 4.255575038314, 4.298499867527, C2- + 9 4.340300088603, 4.380725000610, 4.462924718965, 4.533375126168, C2- + A 4.612225146677, 4.691499911446, 4.770850302766, 4.848350017797, C2- + B 5.052924854015, 5.238050090581, 5.472624864128, 5.634775187213, C2- + C 5.816900000324, 5.926624916694, 5.971500009949, 6.000000000000, C2- + D 11*0.0D+00/ C2- + DATA K_C2m/ 61023 + 1 4.01674433D-05, 8.24628496D-02, 2.11001977D-01, 5.32342062D-01, C2- + 2 1.32252325D+00, 3.14900528D+00, 5.07567769D+00, 6.89956299D+00, C2- + 3 8.70008660D+00, 1.03557978D+01, 1.17191253D+01, 1.28871984D+01, C2- + 4 1.36768332D+01, 1.44569634D+01, 1.51336475D+01, 1.57763445D+01, C2- + 5 1.66362807D+01, 1.71855317D+01, 1.77864734D+01, 1.85427051D+01, C2- + 6 1.92775742D+01, 1.95322286D+01, 1.98025143D+01, 2.02751716D+01, C2- + 7 2.04586260D+01, 2.06447685D+01, 2.08884913D+01, 2.11171849D+01, C2- + 8 2.13336077D+01, 2.15788848D+01, 2.17389407D+01, 2.19347740D+01, C2- + 9 2.21597754D+01, 2.24101936D+01, 2.29994512D+01, 2.35502059D+01, C2- + A 2.41708943D+01, 2.47729456D+01, 2.53431434D+01, 2.58675389D+01, C2- + B 2.71170791D+01, 2.81178327D+01, 2.92651720D+01, 3.00047465D+01, C2- + C 3.08012638D+01, 3.12688990D+01, 3.14581371D+01, 3.15777988D+01, C2- + D 11*0.0D+00/ C2- + DATA TK_LiH/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, LiH 2 1.052274796699, 1.134025209300, 1.232050073171, 1.342500200025, LiH 3 1.418475034436, 1.494499880394, 1.640474875446, 1.797775140210, LiH @@ -7238,7 +7318,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.772849968722, 4.848174979224, 5.005325048590, 5.210075043878, LiH C 5.324849837394, 5.437624986214, 5.595900117118, 5.786675197661, LiH D 5.914500038703, 5.966674876855, 6.000000000000, 8*0.0D+00/ LiH - DATA K_LiH/ 40422 + DATA K_LiH/ 61023 1 -2.13028129D-05, 5.23044099D-02, 1.30533337D-01, 3.28371351D-01, LiH 2 8.12282282D-01, 1.91866762D+00, 3.02474228D+00, 4.04049716D+00, LiH 3 4.62543374D+00, 5.13501614D+00, 5.94403907D+00, 6.62860644D+00, LiH @@ -7252,7 +7332,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.26555461D+01, 1.29386895D+01, 1.34538588D+01, 1.40090936D+01, LiH C 1.42825914D+01, 1.45347991D+01, 1.48698696D+01, 1.52512095D+01, LiH D 1.54942841D+01, 1.55907892D+01, 1.56516440D+01, 8*0.0D+00/ LiH - DATA TK_BeH/ 40422 + DATA TK_BeH/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, BeH 2 1.051424938481, 1.131825156753, 1.228024957857, 1.336225067952, BeH 3 1.411074872914, 1.486775183269, 1.631175139395, 1.784224820612, BeH @@ -7267,7 +7347,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.210699929434, 5.328850117787, 5.453850124950, 5.574374920653, BeH D 5.694299811920, 5.894750392552, 5.958175352778, 6.000000000000, BeH E 7*0.0D+00/ BeH - DATA K_BeH/ 40422 + DATA K_BeH/ 61023 1 -1.84414896D-05, 5.09403000D-02, 1.26145531D-01, 3.17302528D-01, BeH 2 7.85054655D-01, 1.85636698D+00, 2.92804645D+00, 3.91404274D+00, BeH 3 4.48687440D+00, 4.99193512D+00, 5.78986012D+00, 6.45695152D+00, BeH @@ -7282,35 +7362,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.42861277D+01, 1.45470192D+01, 1.47974599D+01, 1.50226165D+01, BeH D 1.52367209D+01, 1.55819925D+01, 1.56890651D+01, 1.57592045D+01, BeH E 7*0.0D+00/ BeH - DATA TK_BH/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, BH - 2 1.052649762648, 1.135000234610, 1.232975092185, 1.344149920008, BH - 3 1.419650069795, 1.495524902450, 1.641774911892, 1.796800116372, BH - 4 1.957049957692, 2.113375036229, 2.278949920508, 2.440749740871, BH - 5 2.607475077804, 2.713574854108, 2.813824792128, 3.104749573671, BH - 6 3.377799648471, 3.513675056744, 3.647649992352, 3.724250219778, BH - 7 3.802724814311, 3.895300411940, 3.982525058549, 4.065824744785, BH - 8 4.150274682688, 4.197325197679, 4.244100058211, 4.327350304538, BH - 9 4.387524809920, 4.427049844569, 4.462649659801, 4.554050103313, BH - A 4.621525207729, 4.690199634694, 4.769225282788, 4.849400249237, BH - B 5.011050049237, 5.129550027046, 5.256824817751, 5.380000122156, BH - C 5.506874803327, 5.703525180255, 5.855149556867, 5.944924705384, BH + DATA TK_BH/ 61023 + 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020749987814, BH + 2 1.053024771347, 1.135950073826, 1.234675114988, 1.346574828329, BH + 3 1.422400122727, 1.499274975139, 1.646725010236, 1.802899784139, BH + 4 1.964525129881, 2.123050321270, 2.289749989900, 2.450049813463, BH + 5 2.619324988393, 2.739499856060, 2.848325015294, 3.146650185601, BH + 6 3.389650279024, 3.526775000763, 3.653824936868, 3.735199698212, BH + 7 3.817175034353, 3.910850031089, 3.998250293899, 4.082925384336, BH + 8 4.169975083655, 4.224100182124, 4.282550272684, 4.341649879213, BH + 9 4.395875309846, 4.459250175625, 4.506624846106, 4.556774997043, BH + A 4.626324774797, 4.704375031906, 4.778449986678, 4.851150187591, BH + B 5.023124925895, 5.135950073891, 5.259750188966, 5.376499759289, BH + C 5.496350160984, 5.696625042388, 5.853749746661, 5.944274813571, BH D 6.000000000000, 10*0.0D+00/ BH - DATA K_BH/ 40422 - 1 3.42198070D-05, 5.65330709D-02, 1.40808444D-01, 3.54688910D-01, BH - 2 8.78173729D-01, 2.07951732D+00, 3.27685863D+00, 4.38822883D+00, BH - 3 5.02134958D+00, 5.57593468D+00, 6.45876056D+00, 7.19130346D+00, BH - 4 7.79263643D+00, 8.27215916D+00, 8.69995165D+00, 9.06279531D+00, BH - 5 9.39728020D+00, 9.59463253D+00, 9.77148719D+00, 1.02261130D+01, BH - 6 1.05549554D+01, 1.06797880D+01, 1.07748225D+01, 1.08146656D+01, BH - 7 1.08442058D+01, 1.08676755D+01, 1.08874063D+01, 1.09209683D+01, BH - 8 1.09996087D+01, 1.10764331D+01, 1.11817764D+01, 1.14442893D+01, BH - 9 1.16943197D+01, 1.18848048D+01, 1.20711994D+01, 1.25844396D+01, BH - A 1.29631301D+01, 1.33270443D+01, 1.37097602D+01, 1.40577450D+01, BH - B 1.46518561D+01, 1.50151119D+01, 1.53551019D+01, 1.56470776D+01, BH - C 1.59196054D+01, 1.63024578D+01, 1.65756719D+01, 1.67313786D+01, BH - D 1.68251948D+01, 10*0.0D+00/ BH - DATA TK_CH/ 40422 + DATA K_BH/ 61023 + 1 3.42198070D-05, 5.69696291D-02, 1.41673016D-01, 3.57218037D-01, BH + 2 8.84102556D-01, 2.09226234D+00, 3.29568836D+00, 4.40996650D+00, BH + 3 5.04279857D+00, 5.60145256D+00, 6.48502259D+00, 7.21674512D+00, BH + 4 7.81767170D+00, 8.29914107D+00, 8.72564622D+00, 9.08237527D+00, BH + 5 9.41986325D+00, 9.64125339D+00, 9.83017439D+00, 1.02831696D+01, BH + 6 1.05668932D+01, 1.06903828D+01, 1.07784451D+01, 1.08194512D+01, BH + 7 1.08485199D+01, 1.08708011D+01, 1.08904655D+01, 1.09246727D+01, BH + 8 1.10027823D+01, 1.10883102D+01, 1.12219873D+01, 1.14065167D+01, BH + 9 1.16223464D+01, 1.19265727D+01, 1.21798467D+01, 1.24583927D+01, BH + A 1.28414516D+01, 1.32462141D+01, 1.35968015D+01, 1.39083302D+01, BH + B 1.45331384D+01, 1.48748680D+01, 1.52039410D+01, 1.54808238D+01, BH + C 1.57396693D+01, 1.61316193D+01, 1.64152095D+01, 1.65721939D+01, BH + D 1.66670530D+01, 10*0.0D+00/ BH + DATA TK_CH/ 61023 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022050010844, CH 2 1.056374861110, 1.144124963072, 1.252475065149, 1.373349973423, CH 3 1.533899836197, 1.695725202191, 1.865574798485, 2.026174870434, CH @@ -7324,7 +7404,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.029299855701, 5.153949909993, 5.280074745284, 5.418999858689, CH C 5.543249705087, 5.736124893218, 5.899449723981, 5.960774913304, CH D 6.000000000000, 10*0.0D+00/ CH - DATA K_CH/ 40422 + DATA K_CH/ 61023 1 -2.79597612D-05, 5.09390858D-02, 1.28673922D-01, 3.25207266D-01, CH 2 8.07611176D-01, 1.92176339D+00, 3.09569894D+00, 4.18938606D+00, CH 3 5.35803389D+00, 6.27791750D+00, 7.03474826D+00, 7.60721562D+00, CH @@ -7338,7 +7418,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41629216D+01, 1.45207854D+01, 1.48245984D+01, 1.51137418D+01, CH C 1.53462357D+01, 1.56782716D+01, 1.59436999D+01, 1.60410966D+01, CH D 1.61029153D+01, 10*0.0D+00/ CH - DATA TK_NH/ 40422 + DATA TK_NH/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, NH 2 1.050775046902, 1.130350128435, 1.222474825403, 1.330724949353, NH 3 1.401025114942, 1.473374863333, 1.615524801426, 1.762599822545, NH @@ -7352,7 +7432,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.898699823437, 5.065499691539, 5.172924756935, 5.293649786707, NH C 5.404049886921, 5.518575160445, 5.708150344193, 5.857350041574, NH D 5.945724847885, 6.000000000000, 9*0.0D+00/ NH - DATA K_NH/ 40422 + DATA K_NH/ 61023 1 -5.04150184D-05, 5.28752412D-02, 1.30379345D-01, 3.28240101D-01, NH 2 8.12961769D-01, 1.92962503D+00, 3.01652912D+00, 4.06301272D+00, NH 3 4.63407886D+00, 5.14857439D+00, 5.98596085D+00, 6.66900267D+00, NH @@ -7366,7 +7446,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.38917849D+01, 1.45694937D+01, 1.49267636D+01, 1.52731937D+01, NH C 1.55513153D+01, 1.58107619D+01, 1.61945753D+01, 1.64695568D+01, NH D 1.66247003D+01, 1.67177641D+01, 9*0.0D+00/ NH - DATA TK_OH/ 40422 + DATA TK_OH/ 61023 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021324998000, OH 2 1.054499805562, 1.139499863731, 1.241174778081, 1.358200106144, OH 3 1.507375160917, 1.684649921842, 1.841900185933, 2.001149807673, OH @@ -7380,7 +7460,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.057049952040, 5.170325009855, 5.287575376390, 5.398774822319, OH C 5.513074920717, 5.703950107763, 5.855349600932, 5.944949701223, OH D 6.000000000000, 10*0.0D+00/ OH - DATA K_OH/ 40422 + DATA K_OH/ 61023 1 -5.55171928D-05, 5.21032867D-02, 1.31273591D-01, 3.31176110D-01, OH 2 8.20214080D-01, 1.94190607D+00, 3.07290240D+00, 4.14662834D+00, OH 3 5.23984063D+00, 6.23859404D+00, 6.93074607D+00, 7.50680842D+00, OH @@ -7394,7 +7474,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.45254007D+01, 1.48711404D+01, 1.51830116D+01, 1.54463500D+01, OH C 1.56924457D+01, 1.60642814D+01, 1.63355902D+01, 1.64893907D+01, OH D 1.65819522D+01, 10*0.0D+00/ OH - DATA TK_HF/ 40422 + DATA TK_HF/ 61023 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020724987371, HF 2 1.052899768447, 1.135950073826, 1.231000043672, 1.345549794115, HF 3 1.417300000685, 1.492149819144, 1.636275028123, 1.789824967484, HF @@ -7408,7 +7488,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.923374845812, 5.081550260168, 5.195899894716, 5.313999741546, HF C 5.426224977355, 5.542174597948, 5.724900380576, 5.876924683025, HF D 5.952575321834, 6.000000000000, 9*0.0D+00/ HF - DATA K_HF/ 40422 + DATA K_HF/ 61023 1 4.64717759D-05, 5.86043066D-02, 1.45717442D-01, 3.66940351D-01, HF 2 9.07037336D-01, 2.15018409D+00, 3.34132539D+00, 4.50785891D+00, HF 3 5.11629902D+00, 5.66888958D+00, 6.54440838D+00, 7.27259172D+00, HF @@ -7422,39 +7502,39 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43177063D+01, 1.48911861D+01, 1.52274360D+01, 1.55256293D+01, HF C 1.57756934D+01, 1.60099424D+01, 1.63461728D+01, 1.66064342D+01, HF D 1.67316217D+01, 1.68089873D+01, 9*0.0D+00/ HF - DATA TK_NaH/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, NaH - 2 1.049550166139, 1.127050043503, 1.219674853336, 1.324924838431, NaH - 3 1.396350002955, 1.468250074431, 1.606650046743, 1.754375098313, NaH - 4 1.905100205425, 2.031925143077, 2.167074621454, 2.285674995114, NaH - 5 2.406600069213, 2.597349877287, 2.845300204581, 3.138500019518, NaH - 6 3.328600167691, 3.426574936482, 3.522924971808, 3.611374942174, NaH - 7 3.698400090422, 3.772325051956, 3.823949973567, 3.870750048119, NaH - 8 3.907850209532, 3.943200010938, 3.992525312423, 4.046249859958, NaH - 9 4.099525292209, 4.149449715174, 4.188574827144, 4.230674676028, NaH - A 4.278624971102, 4.340350080848, 4.377349610310, 4.420424991508, NaH - B 4.475650264369, 4.547299709766, 4.602449966965, 4.664874978616, NaH - C 4.729849552294, 4.796749783581, 4.926199995591, 5.026499937170, NaH - D 5.129950117091, 5.241150012099, 5.345250230172, 5.541949634622, NaH - E 5.725075390842, 5.894875418305, 5.958925227007, 6.000000000000, NaH + DATA TK_NaH/ 61023 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, NaH + 2 1.049950175059, 1.128050066523, 1.221324813639, 1.327424866396, NaH + 3 1.399425079883, 1.471974832890, 1.611575168525, 1.761325017317, NaH + 4 1.912974928963, 2.035875040072, 2.170474979714, 2.295674967903, NaH + 5 2.420150068141, 2.603199839973, 2.781800115724, 2.975900232273, NaH + 6 3.149099760241, 3.286700208224, 3.430300244661, 3.535049869843, NaH + 7 3.618575118946, 3.711499793621, 3.776975053595, 3.836574783648, NaH + 8 3.890650246512, 3.927299816646, 3.961074856087, 4.016750060402, NaH + 9 4.060150380078, 4.104199681800, 4.150649760018, 4.195049714002, NaH + A 4.239774829111, 4.339400012349, 4.376724710403, 4.416924650752, NaH + B 4.476450135451, 4.550575103656, 4.606099779276, 4.669900064546, NaH + C 4.737050096420, 4.805825170321, 4.939274693245, 5.037250335973, NaH + D 5.138449998051, 5.249850016841, 5.352025032519, 5.548099773554, NaH + E 5.729224689182, 5.896300238340, 5.959475134775, 6.000000000000, NaH F 3*0.0D+00/ NaH - DATA K_NaH/ 40422 - 1 -1.54399171D-05, 4.97272203D-02, 1.21754072D-01, 3.06023632D-01, NaH - 2 7.57797676D-01, 1.79815246D+00, 2.84543274D+00, 3.82550183D+00, NaH - 3 4.38724966D+00, 4.88309082D+00, 5.67866980D+00, 6.35188136D+00, NaH - 4 6.90471679D+00, 7.29428002D+00, 7.65401818D+00, 7.93443886D+00, NaH - 5 8.19435636D+00, 8.56090792D+00, 8.96061349D+00, 9.31617382D+00, NaH - 6 9.48217599D+00, 9.54779119D+00, 9.59795186D+00, 9.63255026D+00, NaH - 7 9.66245061D+00, 9.69949132D+00, 9.74778315D+00, 9.82145649D+00, NaH - 8 9.90573239D+00, 1.00071777D+01, 1.01750837D+01, 1.03753989D+01, NaH - 9 1.05747956D+01, 1.07536766D+01, 1.08869586D+01, 1.10248410D+01, NaH - A 1.11792024D+01, 1.13861070D+01, 1.15218577D+01, 1.16957201D+01, NaH - B 1.19433847D+01, 1.22909476D+01, 1.25620463D+01, 1.28590866D+01, NaH - C 1.31498961D+01, 1.34272402D+01, 1.39045492D+01, 1.42309171D+01, NaH - D 1.45393572D+01, 1.48487156D+01, 1.51228607D+01, 1.56057015D+01, NaH - E 1.60149150D+01, 1.63623673D+01, 1.64864893D+01, 1.65643262D+01, NaH + DATA K_NaH/ 61023 + 1 -1.54399171D-05, 4.97272203D-02, 1.22546182D-01, 3.08342052D-01, NaH + 2 7.63603738D-01, 1.81053080D+00, 2.86239536D+00, 3.84645972D+00, NaH + 3 4.40980479D+00, 4.90707983D+00, 5.70372194D+00, 6.37999942D+00, NaH + 4 6.93067579D+00, 7.30552383D+00, 7.66247000D+00, 7.95684632D+00, NaH + 5 8.22207518D+00, 8.57135561D+00, 8.86685260D+00, 9.13447216D+00, NaH + 6 9.32673015D+00, 9.44985445D+00, 9.54999887D+00, 9.60326551D+00, NaH + 7 9.63494800D+00, 9.66645103D+00, 9.69775880D+00, 9.74896428D+00, NaH + 8 9.83013543D+00, 9.90925670D+00, 9.99909136D+00, 1.01739064D+01, NaH + 9 1.03224461D+01, 1.04750132D+01, 1.06321349D+01, 1.07766927D+01, NaH + A 1.09178838D+01, 1.12400139D+01, 1.13750884D+01, 1.15351037D+01, NaH + B 1.17996323D+01, 1.21580220D+01, 1.24297792D+01, 1.27314494D+01, NaH + C 1.30292774D+01, 1.33110468D+01, 1.37961188D+01, 1.41108758D+01, NaH + D 1.44099627D+01, 1.47175745D+01, 1.49845866D+01, 1.54617959D+01, NaH + E 1.58630778D+01, 1.62026611D+01, 1.63244581D+01, 1.64009067D+01, NaH F 3*0.0D+00/ NaH - DATA TK_MgH/ 40422 + DATA TK_MgH/ 61023 1 1.000000000000, 1.007550192046, 1.019224962591, 1.049125156662, MgH 2 1.126000026113, 1.217475208972, 1.321350189320, 1.464250134954, MgH 3 1.602399951602, 1.748674967951, 1.900375089365, 2.044599999295, MgH @@ -7468,7 +7548,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.799074990011, 4.950574929978, 5.055025311221, 5.180125293109, MgH C 5.299575089331, 5.424125007352, 5.538275245751, 5.652225080682, MgH D 5.856374826761, 5.944099842698, 6.000000000000, 8*0.0D+00/ MgH - DATA K_MgH/ 40422 + DATA K_MgH/ 61023 1 1.41780420D-05, 1.11565459D-01, 2.80655914D-01, 6.95581785D-01, MgH 2 1.65301422D+00, 2.61590698D+00, 3.52068353D+00, 4.51201775D+00, MgH 3 5.26246699D+00, 5.89655516D+00, 6.42928242D+00, 6.85177800D+00, MgH @@ -7482,7 +7562,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.30290112D+01, 1.36117477D+01, 1.39448061D+01, 1.42891332D+01, MgH C 1.45773236D+01, 1.48481606D+01, 1.50775694D+01, 1.52936192D+01, MgH D 1.56579441D+01, 1.58078821D+01, 1.59018050D+01, 8*0.0D+00/ MgH - DATA TK_AlH/ 40422 + DATA TK_AlH/ 61023 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, AlH 2 1.052774765548, 1.135375171143, 1.231525058422, 1.340575172450, AlH 3 1.431199845939, 1.521124999707, 1.619024871142, 1.712200103064, AlH @@ -7497,7 +7577,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.847949929630, 4.998825193322, 5.108774858081, 5.223450042632, AlH D 5.358549889901, 5.481649883888, 5.646650170321, 5.800675078408, AlH E 5.921249872578, 5.969475156777, 6.000000000000, 4*0.0D+00/ AlH - DATA K_AlH/ 40422 + DATA K_AlH/ 61023 1 -2.00540594D-05, 5.26352421D-02, 1.31551220D-01, 3.31038050D-01, AlH 2 8.18507676D-01, 1.93307517D+00, 3.01616688D+00, 4.02118564D+00, AlH 3 4.71354335D+00, 5.30001848D+00, 5.84996656D+00, 6.30800154D+00, AlH @@ -7512,7 +7592,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.42310920D+01, 1.48155357D+01, 1.51753999D+01, 1.55049476D+01, AlH D 1.58470941D+01, 1.61260684D+01, 1.64644652D+01, 1.67541565D+01, AlH E 1.69683914D+01, 1.70516847D+01, 1.71038021D+01, 4*0.0D+00/ AlH - DATA TK_SiH/ 40422 + DATA TK_SiH/ 61023 1 1.000000000000, 1.008100196847, 1.020674986485, 1.052849767287, SiH 2 1.135175204992, 1.236000143010, 1.357625096151, 1.438775028652, SiH 3 1.519324951094, 1.612875126041, 1.699149960907, 1.823575070548, SiH @@ -7526,7 +7606,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.733899838685, 4.804300161566, 4.963824899372, 5.071575030337, SiH C 5.191249851063, 5.310225367091, 5.430400220286, 5.646075268250, SiH D 5.881949792864, 5.952775289824, 6.000000000000, 8*0.0D+00/ SiH - DATA K_SiH/ 40422 + DATA K_SiH/ 61023 1 -4.55551640D-05, 1.13772080D-01, 2.86922753D-01, 7.11075403D-01, SiH 2 1.68334245D+00, 2.68454391D+00, 3.67284104D+00, 4.22971927D+00, SiH 3 4.72067562D+00, 5.23045929D+00, 5.65494371D+00, 6.20597117D+00, SiH @@ -7540,7 +7620,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.31093452D+01, 1.34027315D+01, 1.39495495D+01, 1.42475107D+01, SiH C 1.45322824D+01, 1.47822215D+01, 1.50121855D+01, 1.53902666D+01, SiH D 1.57756594D+01, 1.58880820D+01, 1.59624518D+01, 8*0.0D+00/ SiH - DATA TK_PH/ 40422 + DATA TK_PH/ 61023 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, PH 2 1.050250134473, 1.128850089166, 1.222349824124, 1.328949906651, PH 3 1.401450123414, 1.474749889169, 1.614174920931, 1.760550147069, PH @@ -7554,7 +7634,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.857450073218, 5.021000293921, 5.144500357345, 5.273999789807, PH C 5.397749993762, 5.524424723245, 5.711899725282, 5.856899942430, PH D 5.945649831852, 6.000000000000, 9*0.0D+00/ PH - DATA K_PH/ 40422 + DATA K_PH/ 61023 1 1.81876671D-05, 5.07762209D-02, 1.24882258D-01, 3.14082084D-01, PH 2 7.77176032D-01, 1.84133921D+00, 2.90452909D+00, 3.90004161D+00, PH 3 4.47039004D+00, 4.97482466D+00, 5.77299117D+00, 6.43761930D+00, PH @@ -7568,7 +7648,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.36469824D+01, 1.42832748D+01, 1.46738292D+01, 1.50233590D+01, PH C 1.53157131D+01, 1.55847998D+01, 1.59448626D+01, 1.62024548D+01, PH D 1.63539266D+01, 1.64448799D+01, 9*0.0D+00/ PH - DATA TK_HS/ 40422 + DATA TK_HS/ 61023 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, HS 2 1.051299959331, 1.131525150993, 1.226374923741, 1.336150066855, HS 3 1.478074964571, 1.615249795842, 1.766774910478, 1.921875120607, HS @@ -7582,7 +7662,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.041799673275, 5.144825424814, 5.252524573503, 5.380250079540, HS C 5.496025091137, 5.656274998473, 5.806725020971, 5.923549879485, HS D 5.970375202893, 6.000000000000, 9*0.0D+00/ HS - DATA K_HS/ 40422 + DATA K_HS/ 61023 1 2.22602280D-05, 5.23896579D-02, 1.29301322D-01, 3.25630721D-01, HS 2 8.07098660D-01, 1.91705866D+00, 3.02512326D+00, 4.08124893D+00, HS 3 5.16486367D+00, 5.98422613D+00, 6.69991201D+00, 7.28502812D+00, HS @@ -7596,7 +7676,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.47798961D+01, 1.51183338D+01, 1.54296982D+01, 1.57557560D+01, HS C 1.60206611D+01, 1.63524415D+01, 1.66376301D+01, 1.68465994D+01, HS D 1.69279789D+01, 1.69788626D+01, 9*0.0D+00/ HS - DATA TK_HCl/ 40422 + DATA TK_HCl/ 61023 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, HCl 2 1.055274825951, 1.141699907766, 1.245849897074, 1.362650156567, HCl 3 1.442750121947, 1.522800047355, 1.674575188370, 1.834725053712, HCl @@ -7609,7 +7689,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.691224852902, 4.763925106124, 4.835924884822, 5.002099654107, HCl B 5.130774989423, 5.263600043589, 5.396175264771, 5.539400054477, HCl C 5.729824587740, 5.906600078107, 6.000000000000, 12*0.0D+00/ HCl - DATA K_HCl/ 40422 + DATA K_HCl/ 61023 1 -3.01349842D-05, 5.88396944D-02, 1.48092240D-01, 3.72729933D-01, HCl 2 9.20027876D-01, 2.16145601D+00, 3.39267148D+00, 4.50202488D+00, HCl 3 5.13168304D+00, 5.67504962D+00, 6.51930072D+00, 7.21392589D+00, HCl @@ -7622,37 +7702,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.27489944D+01, 1.30374198D+01, 1.32902962D+01, 1.37703669D+01, HCl B 1.40696292D+01, 1.43362099D+01, 1.45752941D+01, 1.48155331D+01, HCl C 1.51192752D+01, 1.53932528D+01, 1.55363659D+01, 12*0.0D+00/ HCl - DATA TK_KH/ 40422 - 1 1.000000000000, 1.007325185711, 1.018649953735, 1.047650123772, KH - 2 1.122174946824, 1.210775044036, 1.311649977979, 1.447375238994, KH - 3 1.578724885435, 1.720299796664, 1.863824969440, 1.984550123489, KH - 4 2.115799926887, 2.234949684132, 2.362625160538, 2.521700166849, KH - 5 2.722049935518, 2.895500368727, 3.092424763633, 3.231749904645, KH - 6 3.373025324180, 3.474825344833, 3.558750146864, 3.643975231488, KH - 7 3.704500009575, 3.775024624595, 3.827475332427, 3.868200198083, KH - 8 3.905674880316, 3.962449612233, 4.009075037633, 4.065099590220, KH - 9 4.119299988514, 4.181350077421, 4.239299905584, 4.333450311774, KH - A 4.370299937349, 4.411425154798, 4.446550015320, 4.479499638032, KH - B 4.555525214586, 4.611174918047, 4.669124894927, 4.736224913265, KH - C 4.804250150792, 4.946374997980, 5.035925055181, 5.133925002112, KH - D 5.373850202256, 5.580325007197, 5.771550183991, 5.909999857789, KH - E 5.964900130551, 6.000000000000, 5*0.0D+00/ KH - DATA K_KH/ 40422 - 1 2.48850181D-05, 1.09538898D-01, 2.75613079D-01, 6.83619454D-01, KH - 2 1.62768324D+00, 2.58097645D+00, 3.48360096D+00, 4.45835311D+00, KH - 3 5.20392567D+00, 5.84830973D+00, 6.37897266D+00, 6.75540062D+00, KH - 4 7.11112458D+00, 7.39758534D+00, 7.67492669D+00, 7.98497779D+00, KH - 5 8.32208022D+00, 8.56458623D+00, 8.78642847D+00, 8.91180747D+00, KH - 6 9.01312993D+00, 9.06941909D+00, 9.10675923D+00, 9.14400869D+00, KH - 7 9.18092010D+00, 9.25570477D+00, 9.34934187D+00, 9.44997181D+00, KH - 8 9.56342783D+00, 9.76472950D+00, 9.94573952D+00, 1.01692010D+01, KH - 9 1.03832617D+01, 1.06210975D+01, 1.08376253D+01, 1.11994825D+01, KH - A 1.13548810D+01, 1.15429802D+01, 1.17164015D+01, 1.18882083D+01, KH - B 1.23029928D+01, 1.26068278D+01, 1.29117307D+01, 1.32436721D+01, KH - C 1.35552344D+01, 1.41320941D+01, 1.44526400D+01, 1.47728654D+01, KH - D 1.54503781D+01, 1.59406603D+01, 1.63398134D+01, 1.66048442D+01, KH - E 1.67056072D+01, 1.67689259D+01, 5*0.0D+00/ KH - DATA TK_CaH/ 40422 + DATA TK_KH/ 61023 + 1 1.000000000000, 1.007350186554, 1.018699954505, 1.047775126559, KH + 2 1.122474955865, 1.211300064291, 1.312399987062, 1.448600051489, KH + 3 1.580649929605, 1.722699857125, 1.866924826495, 1.987150168771, KH + 4 2.117950216535, 2.236024881871, 2.363450029497, 2.523249908412, KH + 5 2.722724904880, 2.895750327551, 3.092274786862, 3.232099979232, KH + 6 3.372650383173, 3.475075370809, 3.558950188203, 3.644300298759, KH + 7 3.706050143799, 3.772325051956, 3.826650153593, 3.869250020096, KH + 8 3.905149768503, 3.962974710047, 4.009825200652, 4.065274627529, KH + 9 4.118475126754, 4.180600202785, 4.239074941809, 4.333175359027, KH + A 4.369999872111, 4.411200107390, 4.446349972554, 4.479274674956, KH + B 4.555775171077, 4.611049890829, 4.668674796438, 4.735724802262, KH + C 4.803825059213, 4.943524949288, 5.035374938626, 5.140025325812, KH + D 5.260575143458, 5.385025230359, 5.586549779258, 5.776499929846, KH + E 5.911500170076, 5.965550061639, 6.000000000000, 4*0.0D+00/ KH + DATA K_KH/ 61023 + 1 2.48850181D-05, 1.09909844D-01, 2.76337737D-01, 6.85326010D-01, KH + 2 1.63120324D+00, 2.58614351D+00, 3.48968388D+00, 4.46610990D+00, KH + 3 5.21368239D+00, 5.85808684D+00, 6.38934848D+00, 6.76293795D+00, KH + 4 7.11657158D+00, 7.40003930D+00, 7.67663202D+00, 7.98781526D+00, KH + 5 8.32311299D+00, 8.56490296D+00, 8.78627985D+00, 8.91209091D+00, KH + 6 9.01289651D+00, 9.06954060D+00, 9.10684260D+00, 9.14417041D+00, KH + 7 9.18210951D+00, 9.25189103D+00, 9.34756090D+00, 9.45289053D+00, KH + 8 9.56171467D+00, 9.76671128D+00, 9.94871154D+00, 1.01698990D+01, KH + 9 1.03800442D+01, 1.06182699D+01, 1.08367874D+01, 1.11983620D+01, KH + A 1.13535642D+01, 1.15418960D+01, 1.17153619D+01, 1.18869710D+01, KH + B 1.23042215D+01, 1.26058211D+01, 1.29087221D+01, 1.32398080D+01, KH + C 1.35505382D+01, 1.41134837D+01, 1.44376978D+01, 1.47716225D+01, KH + D 1.51179798D+01, 1.54404720D+01, 1.59036301D+01, 1.62903492D+01, KH + E 1.65439992D+01, 1.66417205D+01, 1.67030251D+01, 4*0.0D+00/ KH + DATA TK_CaH/ 61023 1 1.000000000000, 1.007500191610, 1.019074960281, 1.048750148300, CaH 2 1.124925007962, 1.216025166112, 1.319550153750, 1.458124989593, CaH 3 1.591375189283, 1.735300144420, 1.886874906185, 2.048749921764, CaH @@ -7666,7 +7746,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.737200129720, 4.805175282263, 4.935175401180, 5.049075001678, CaH C 5.175975008074, 5.298199807917, 5.426050008343, 5.656249993073, CaH D 5.855799700076, 5.943999859342, 6.000000000000, 8*0.0D+00/ CaH - DATA K_CaH/ 40422 + DATA K_CaH/ 61023 1 -2.29999598D-05, 1.08645963D-01, 2.73084005D-01, 6.77219533D-01, CaH 2 1.60950281D+00, 2.55341358D+00, 3.44221315D+00, 4.39440287D+00, CaH 3 5.11746866D+00, 5.74431502D+00, 6.27980925D+00, 6.75216270D+00, CaH @@ -7680,7 +7760,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.29564698D+01, 1.32404119D+01, 1.37133842D+01, 1.40648223D+01, CaH C 1.44040765D+01, 1.46923737D+01, 1.49647800D+01, 1.54050206D+01, CaH D 1.57536022D+01, 1.59013306D+01, 1.59936034D+01, 8*0.0D+00/ CaH - DATA TK_TiH/ 40422 + DATA TK_TiH/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TiH 2 1.051924855080, 1.132800177500, 1.228349967356, 1.342250196444, TiH 3 1.467500200522, 1.606550045345, 1.768724947493, 1.932524884699, TiH @@ -7694,7 +7774,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.855249596898, 5.013174952526, 5.119549963617, 5.231074768095, TiH C 5.364999772776, 5.490574889350, 5.654599789666, 5.804950296310, TiH D 5.922949753078, 5.970125245770, 6.000000000000, 8*0.0D+00/ TiH - DATA K_TiH/ 40422 + DATA K_TiH/ 61023 1 -3.79176136D-05, 5.01841066D-02, 1.24539233D-01, 3.13672974D-01, TiH 2 7.77503445D-01, 1.84421953D+00, 2.91198300D+00, 3.96210091D+00, TiH 3 4.89348932D+00, 5.71325212D+00, 6.45446261D+00, 7.03683874D+00, TiH @@ -7708,7 +7788,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.31280457D+01, 1.36962577D+01, 1.40220270D+01, 1.43253503D+01, TiH C 1.46495339D+01, 1.49234559D+01, 1.52495476D+01, 1.55259737D+01, TiH D 1.57321844D+01, 1.58125677D+01, 1.58629506D+01, 8*0.0D+00/ TiH - DATA TK_CrH/ 40422 + DATA TK_CrH/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, CrH 2 1.050525088603, 1.129550108978, 1.224199876752, 1.331199958811, CrH 3 1.402900152656, 1.475749910615, 1.614199916987, 1.762724824981, CrH @@ -7723,7 +7803,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.002374608811, 5.110799823425, 5.224175198219, 5.361600003334, CrH D 5.485024669357, 5.649799640091, 5.800600091150, 5.921349855433, CrH E 5.969525167295, 6.000000000000, 5*0.0D+00/ CrH - DATA K_CrH/ 40422 + DATA K_CrH/ 61023 1 -4.89633055D-06, 4.93368659D-02, 1.21768331D-01, 3.06847952D-01, CrH 2 7.59620625D-01, 1.79991215D+00, 2.84601242D+00, 3.81705940D+00, CrH 3 4.36605159D+00, 4.85504892D+00, 5.63019051D+00, 6.29064108D+00, CrH @@ -7738,7 +7818,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.39999620D+01, 1.43262349D+01, 1.46292162D+01, 1.49563300D+01, CrH D 1.52218861D+01, 1.55463039D+01, 1.58216301D+01, 1.60314848D+01, CrH E 1.61131604D+01, 1.61643101D+01, 5*0.0D+00/ CrH - DATA TK_MnH/ 40422 + DATA TK_MnH/ 61023 1 1.000000000000, 1.007525191828, 1.019124961051, 1.048900151645, MnH 2 1.125325014933, 1.216800189020, 1.320575173988, 1.459525016941, MnH 3 1.592425205344, 1.735350145567, 1.888024810048, 2.058300067163, MnH @@ -7752,7 +7832,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.825974998483, 4.985899835197, 5.081500249260, 5.185725293905, MnH C 5.311425170509, 5.432149942606, 5.644525349720, 5.807599914110, MnH D 5.928024882946, 5.971799958498, 6.000000000000, 8*0.0D+00/ MnH - DATA K_MnH/ 40422 + DATA K_MnH/ 61023 1 -3.10235780D-05, 1.15247555D-01, 2.89447253D-01, 7.17892456D-01, MnH 2 1.70496563D+00, 2.70310766D+00, 3.63906294D+00, 4.63886676D+00, MnH 3 5.39141812D+00, 6.03904869D+00, 6.59747857D+00, 7.10639307D+00, MnH @@ -7766,7 +7846,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35502201D+01, 1.41790923D+01, 1.44973598D+01, 1.48057262D+01, MnH C 1.51352600D+01, 1.54181975D+01, 1.58594362D+01, 1.61647835D+01, MnH D 1.63776431D+01, 1.64529663D+01, 1.65009916D+01, 8*0.0D+00/ MnH - DATA TK_FeH/ 40422 + DATA TK_FeH/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, FeH 2 1.051674896780, 1.132550171010, 1.228649976124, 1.338750125407, FeH 3 1.411824888608, 1.487075190441, 1.629925109863, 1.784824832418, FeH @@ -7780,7 +7860,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.850250339337, 5.021725164390, 5.210374988945, 5.463899931302, FeH C 5.629049903060, 5.814449679983, 5.925625081786, 5.971075082839, FeH D 6.000000000000, 10*0.0D+00/ FeH - DATA K_FeH/ 40422 + DATA K_FeH/ 61023 1 -1.29298594D-05, 5.27088731D-02, 1.30962943D-01, 3.30218462D-01, FeH 2 8.18309212D-01, 1.94426977D+00, 3.07347305D+00, 4.13947684D+00, FeH 3 4.73679384D+00, 5.27545975D+00, 6.12410595D+00, 6.84475778D+00, FeH @@ -7794,7 +7874,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.32730431D+01, 1.39284627D+01, 1.45172629D+01, 1.51548597D+01, FeH C 1.55057692D+01, 1.58604509D+01, 1.60592187D+01, 1.61382053D+01, FeH D 1.61878834D+01, 10*0.0D+00/ FeH - DATA TK_CoH/ 40422 + DATA TK_CoH/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, CoH 2 1.051749884270, 1.132650173606, 1.229700006811, 1.339675154123, CoH 3 1.413699925405, 1.488275070964, 1.629175096849, 1.776350122242, CoH @@ -7807,7 +7887,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.758299869320, 4.832500480206, 4.999200131624, 5.097849919046, CoH B 5.212124668503, 5.325324881232, 5.443749886673, 5.668349715560, CoH C 5.871125123373, 5.949499899033, 6.000000000000, 12*0.0D+00/ CoH - DATA K_CoH/ 40422 + DATA K_CoH/ 61023 1 4.80295762D-06, 5.79095420D-02, 1.43134019D-01, 3.59874781D-01, CoH 2 8.89963836D-01, 2.10168799D+00, 3.31309583D+00, 4.42989366D+00, CoH 3 5.05842254D+00, 5.60958686D+00, 6.47052100D+00, 7.17836161D+00, CoH @@ -7820,7 +7900,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.43737113D+01, 1.46664911D+01, 1.52212678D+01, 1.54960340D+01, CoH B 1.57779722D+01, 1.60284833D+01, 1.62682305D+01, 1.66812889D+01, CoH C 1.70253593D+01, 1.71537191D+01, 1.72354091D+01, 12*0.0D+00/ CoH - DATA TK_NiH/ 40422 + DATA TK_NiH/ 61023 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, NiH 2 1.053724787585, 1.137699816719, 1.232650087825, 1.352274968208, NiH 3 1.497024925989, 1.654575191636, 1.812099994248, 1.976649931440, NiH @@ -7833,7 +7913,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.842374757680, 5.015825195590, 5.113200073212, 5.227275015462, NiH B 5.337999733641, 5.455350002667, 5.672774713502, 5.860999867154, NiH C 5.946149938738, 6.000000000000, 13*0.0D+00/ NiH - DATA K_NiH/ 40422 + DATA K_NiH/ 61023 1 -2.82655699D-05, 5.21540500D-02, 1.30388764D-01, 3.29225342D-01, NiH 2 8.15335132D-01, 1.93260555D+00, 3.00034641D+00, 4.10562653D+00, NiH 3 5.16345937D+00, 6.05552795D+00, 6.75506949D+00, 7.34713001D+00, NiH @@ -7846,7 +7926,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.37160599D+01, 1.43281870D+01, 1.46145181D+01, 1.49109952D+01, NiH B 1.51680751D+01, 1.54160386D+01, 1.58300898D+01, 1.61582146D+01, NiH C 1.63006674D+01, 1.63893080D+01, 13*0.0D+00/ NiH - DATA TK_CuH/ 40422 + DATA TK_CuH/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, CuH 2 1.051624905120, 1.132375167312, 1.228949984891, 1.337825096691, CuH 3 1.412749907456, 1.488675004055, 1.633325194699, 1.786774880301, CuH @@ -7861,7 +7941,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.105224583897, 5.219850245256, 5.330550038816, 5.446750071385, CuH D 5.669549974734, 5.879950090012, 5.952600317832, 6.000000000000, CuH E 7*0.0D+00/ CuH - DATA K_CuH/ 40422 + DATA K_CuH/ 61023 1 -2.70655421D-05, 5.26462183D-02, 1.30788133D-01, 3.29142680D-01, CuH 2 8.14305175D-01, 1.92519102D+00, 3.03503694D+00, 4.05707765D+00, CuH 3 4.64689014D+00, 5.16737491D+00, 5.98713120D+00, 6.67112265D+00, CuH @@ -7876,7 +7956,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.43540221D+01, 1.46422184D+01, 1.48905306D+01, 1.51282640D+01, CuH D 1.55408524D+01, 1.58988354D+01, 1.60179892D+01, 1.60948151D+01, CuH E 7*0.0D+00/ CuH - DATA TK_ZnH/ 40422 + DATA TK_ZnH/ 61023 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048175135479, ZnH 2 1.123499977791, 1.212950115128, 1.315175070924, 1.454824918373, ZnH 3 1.589000136500, 1.730600035685, 1.879150103251, 2.033525097038, ZnH @@ -7891,7 +7971,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.204275060629, 5.338824902456, 5.465350107183, 5.625799859516, ZnH D 5.800475112386, 5.920824945441, 5.969175093674, 6.000000000000, ZnH E 7*0.0D+00/ ZnH - DATA K_ZnH/ 40422 + DATA K_ZnH/ 61023 1 9.98303506D-07, 1.10659016D-01, 2.78553283D-01, 6.90849177D-01, ZnH 2 1.64303705D+00, 2.60160636D+00, 3.51063574D+00, 4.50285151D+00, ZnH 3 5.25248129D+00, 5.88624590D+00, 6.42562181D+00, 6.88925511D+00, ZnH @@ -7906,7 +7986,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.47030364D+01, 1.50734656D+01, 1.53815940D+01, 1.57310478D+01, ZnH D 1.60740791D+01, 1.62943355D+01, 1.63799878D+01, 1.64338667D+01, ZnH E 7*0.0D+00/ ZnH - DATA TK_GaH/ 40422 + DATA TK_GaH/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GaH 2 1.050875030222, 1.130450130354, 1.225799914146, 1.333750017366, GaH 3 1.407774787089, 1.482150077212, 1.624975006354, 1.776475125050, GaH @@ -7921,7 +8001,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.847774891057, 5.004374972157, 5.119499971739, 5.246475195177, GaH D 5.369025036239, 5.494949879644, 5.694699745556, 5.851200173767, GaH E 5.943324971690, 6.000000000000, 5*0.0D+00/ GaH - DATA K_GaH/ 40422 + DATA K_GaH/ 61023 1 1.88582549D-05, 5.14223301D-02, 1.26680122D-01, 3.19110127D-01, GaH 2 7.90153851D-01, 1.87076322D+00, 2.95573729D+00, 3.96178665D+00, GaH 3 4.54152925D+00, 5.05001235D+00, 5.85968697D+00, 6.53716454D+00, GaH @@ -7936,7 +8016,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.35856728D+01, 1.41462753D+01, 1.44919356D+01, 1.48244789D+01, GaH D 1.51091229D+01, 1.53742848D+01, 1.57555503D+01, 1.60316418D+01, GaH E 1.61878082D+01, 1.62820695D+01, 5*0.0D+00/ GaH - DATA TK_GeH/ 40422 + DATA TK_GeH/ 61023 1 1.000000000000, 1.007150179812, 1.018149946034, 1.046375101339, GeH 2 1.118949861877, 1.203324891263, 1.301949862387, 1.438125021261, GeH 3 1.574474902887, 1.718999954890, 1.860275140796, 2.080299997184, GeH @@ -7950,7 +8030,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.809750360321, 4.979624600127, 5.082525463076, 5.200749976539, GeH C 5.316399869849, 5.437075081698, 5.664300074886, 5.872000300801, GeH D 5.949774853892, 6.000000000000, 9*0.0D+00/ GeH - DATA K_GeH/ 40422 + DATA K_GeH/ 61023 1 7.80944470D-06, 1.00428359D-01, 2.52170620D-01, 6.26811674D-01, GeH 2 1.50018304D+00, 2.37275115D+00, 3.23070239D+00, 4.18770840D+00, GeH 3 4.94483592D+00, 5.58670429D+00, 6.09803660D+00, 6.73954692D+00, GeH @@ -7964,7 +8044,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.36297531D+01, 1.42841205D+01, 1.46068792D+01, 1.49280876D+01, GeH C 1.52043431D+01, 1.54637580D+01, 1.58995786D+01, 1.62611907D+01, GeH D 1.63909250D+01, 1.64734839D+01, 9*0.0D+00/ GeH - DATA TK_AsH/ 40422 + DATA TK_AsH/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AsH 2 1.051199976011, 1.131275146193, 1.226774930416, 1.335550058079, AsH 3 1.409249829071, 1.482950097052, 1.623499962830, 1.771950032859, AsH @@ -7978,7 +8058,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.020525378786, 5.134950233659, 5.263975122664, 5.392449934645, AsH C 5.520125433920, 5.712924713693, 5.869300009079, 5.949974821062, AsH D 6.000000000000, 10*0.0D+00/ AsH - DATA K_AsH/ 40422 + DATA K_AsH/ 61023 1 2.62754709D-05, 5.07446711D-02, 1.25793591D-01, 3.16797751D-01, AsH 2 7.84326074D-01, 1.85591499D+00, 2.92622471D+00, 3.92414458D+00, AsH 3 4.49233310D+00, 4.98902938D+00, 5.77698645D+00, 6.43682306D+00, AsH @@ -7992,7 +8072,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41092037D+01, 1.44372235D+01, 1.47551441D+01, 1.50332108D+01, AsH C 1.52835489D+01, 1.56299821D+01, 1.58934314D+01, 1.60253206D+01, AsH D 1.61060561D+01, 10*0.0D+00/ AsH - DATA TK_SeH/ 40422 + DATA TK_SeH/ 61023 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, SeH 2 1.052099825889, 1.133650199565, 1.230000015578, 1.340500171375, SeH 3 1.413324918320, 1.488075104419, 1.631825155012, 1.785074837739, SeH @@ -8006,7 +8086,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.111775033908, 5.226925070817, 5.338274789913, 5.453100251642, SeH C 5.567575111344, 5.680400244470, 5.820024710593, 5.908675077956, SeH D 6.000000000000, 10*0.0D+00/ SeH - DATA K_SeH/ 40422 + DATA K_SeH/ 61023 1 -2.10568621D-05, 5.04641707D-02, 1.25585940D-01, 3.16360206D-01, SeH 2 7.83260062D-01, 1.85853780D+00, 2.92735836D+00, 3.93421681D+00, SeH 3 4.49348056D+00, 4.99634772D+00, 5.79979876D+00, 6.47631488D+00, SeH @@ -8020,7 +8100,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43074318D+01, 1.45906928D+01, 1.48332426D+01, 1.50609117D+01, SeH C 1.52721231D+01, 1.54695556D+01, 1.57037257D+01, 1.58482509D+01, SeH D 1.59946598D+01, 10*0.0D+00/ SeH - DATA TK_HBr/ 40422 + DATA TK_HBr/ 61023 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, HBr 2 1.055649837937, 1.142699927356, 1.247449930147, 1.365074784735, HBr 3 1.445325187898, 1.525675114384, 1.677899774105, 1.840025148866, HBr @@ -8033,7 +8113,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.819574762312, 4.990199817938, 5.095000271794, 5.208925221486, HBr B 5.323450074283, 5.442975019955, 5.567150046720, 5.697475223689, HBr C 5.893350104119, 6.000000000000, 13*0.0D+00/ HBr - DATA K_HBr/ 40422 + DATA K_HBr/ 61023 1 -2.58102559D-05, 5.81105002D-02, 1.47105264D-01, 3.70578919D-01, HBr 2 9.14373840D-01, 2.14787713D+00, 3.36903779D+00, 4.47039495D+00, HBr 3 5.09223817D+00, 5.63000602D+00, 6.46522114D+00, 7.15868019D+00, HBr @@ -8046,7 +8126,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.30203320D+01, 1.34959433D+01, 1.37356755D+01, 1.39665269D+01, HBr B 1.41775537D+01, 1.43832462D+01, 1.45870062D+01, 1.47941346D+01, HBr C 1.50980519D+01, 1.52613492D+01, 13*0.0D+00/ HBr - DATA TK_RbH/ 40422 + DATA TK_RbH/ 61023 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048250137151, RbH 2 1.123699982026, 1.213500120679, 1.316225090097, 1.454974922236, RbH 3 1.589375148407, 1.734000115537, 1.880325139374, 1.997649948584, RbH @@ -8062,7 +8142,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.149349718328, 5.282000149813, 5.407500261095, 5.590575052757, RbH E 5.786950254647, 5.914275076904, 5.966574893280, 6.000000000000, RbH F 3*0.0D+00/ RbH - DATA K_RbH/ 40422 + DATA K_RbH/ 61023 1 7.23887831D-06, 1.15354866D-01, 2.89769897D-01, 7.18776046D-01, RbH 2 1.70916444D+00, 2.70743705D+00, 3.65337892D+00, 4.67295687D+00, RbH 3 5.44827102D+00, 6.11315723D+00, 6.65679586D+00, 7.02422987D+00, RbH @@ -8078,7 +8158,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.50429644D+01, 1.53921826D+01, 1.56864971D+01, 1.60704562D+01, RbH E 1.64411813D+01, 1.66661063D+01, 1.67558707D+01, 1.68125607D+01, RbH F 3*0.0D+00/ RbH - DATA TK_SrH/ 40422 + DATA TK_SrH/ 61023 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048150134921, SrH 2 1.123424976203, 1.213075116390, 1.315550077771, 1.451724843123, SrH 3 1.582549967944, 1.724149884737, 1.873474950864, 2.031650083597, SrH @@ -8093,7 +8173,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.169174890325, 5.299325038165, 5.423274825776, 5.601025218445, SrH D 5.791624691145, 5.916199753259, 5.967349765985, 6.000000000000, SrH E 7*0.0D+00/ SrH - DATA K_SrH/ 40422 + DATA K_SrH/ 61023 1 2.72188114D-05, 1.06278932D-01, 2.67514080D-01, 6.63266181D-01, SrH 2 1.57825837D+00, 2.50311943D+00, 3.38133043D+00, 4.31827832D+00, SrH 3 5.03191464D+00, 5.65376539D+00, 6.18672394D+00, 6.65372161D+00, SrH @@ -8108,37 +8188,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.44707569D+01, 1.48032265D+01, 1.50864739D+01, 1.54517757D+01, SrH D 1.58067521D+01, 1.60248044D+01, 1.61119489D+01, 1.61669588D+01, SrH E 7*0.0D+00/ SrH - DATA TK_AgH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, AgH - 2 1.050700059412, 1.130050122675, 1.224724892532, 1.331849971755, AgH - 3 1.405050187960, 1.478999988504, 1.620449897858, 1.771325012237, AgH - 4 1.927374798159, 2.079125075376, 2.239724832589, 2.387749860054, AgH - 5 2.537575378934, 2.644125280257, 2.742450302122, 2.998625233853, AgH - 6 3.296874765075, 3.439474673940, 3.584375150875, 3.649249740037, AgH - 7 3.718049841751, 3.803975077034, 3.885350178865, 3.965775024495, AgH - 8 4.020875327529, 4.071800090060, 4.112925131232, 4.148999788152, AgH - 9 4.205274984635, 4.250349956773, 4.294474953974, 4.350200338972, AgH - A 4.397849970249, 4.433800158290, 4.469725221475, 4.515475266007, AgH - B 4.566274852704, 4.626799701099, 4.688074915730, 4.762099865934, AgH - C 4.836749741618, 4.997175341737, 5.106274810054, 5.219900256082, AgH - D 5.356199789625, 5.479224663781, 5.644850419246, 5.798199800613, AgH - E 5.920300035449, 5.969100077898, 6.000000000000, 4*0.0D+00/ AgH - DATA K_AgH/ 40422 - 1 -4.26898307D-05, 5.15462178D-02, 1.26670844D-01, 3.19406832D-01, AgH - 2 7.90323759D-01, 1.87223233D+00, 2.95467930D+00, 3.95907258D+00, AgH - 3 4.53657960D+00, 5.04632355D+00, 5.85562260D+00, 6.53701342D+00, AgH - 4 7.10168264D+00, 7.55469571D+00, 7.96202948D+00, 8.29129156D+00, AgH - 5 8.59244718D+00, 8.79118241D+00, 8.96408661D+00, 9.36227185D+00, AgH - 6 9.71629626D+00, 9.84289750D+00, 9.94162399D+00, 9.97473550D+00, AgH - 7 1.00021065D+01, 1.00275280D+01, 1.00499261D+01, 1.00849326D+01, AgH - 8 1.01285260D+01, 1.01928415D+01, 1.02661397D+01, 1.03471131D+01, AgH - 9 1.05019039D+01, 1.06467377D+01, 1.08040006D+01, 1.10257271D+01, AgH - A 1.12392289D+01, 1.14156463D+01, 1.16033732D+01, 1.18535875D+01, AgH - B 1.21365423D+01, 1.24675259D+01, 1.27858035D+01, 1.31412874D+01, AgH - C 1.34665999D+01, 1.40653214D+01, 1.44087951D+01, 1.47246545D+01, AgH - D 1.50602906D+01, 1.53326588D+01, 1.56661474D+01, 1.59506607D+01, AgH - E 1.61653409D+01, 1.62488622D+01, 1.63011723D+01, 4*0.0D+00/ AgH - DATA TK_CdH/ 40422 + DATA TK_AgH/ 61023 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, AgH + 2 1.050825038562, 1.130325127955, 1.225149903300, 1.332549986005, AgH + 3 1.405975033655, 1.480100017299, 1.621849922077, 1.772850056733, AgH + 4 1.929499815632, 2.081450239665, 2.243450140655, 2.392199978257, AgH + 5 2.541974633016, 2.646125269789, 2.743750100392, 2.996800276832, AgH + 6 3.301199988129, 3.438049914173, 3.586399808315, 3.654149879810, AgH + 7 3.723149980750, 3.803650008726, 3.890275309992, 3.965550065243, AgH + 8 4.026399924394, 4.079575004273, 4.120174908703, 4.155099750483, AgH + 9 4.250524925129, 4.293424725072, 4.347949949474, 4.395900305522, AgH + A 4.432574896812, 4.469250119514, 4.516175145459, 4.568249980044, AgH + B 4.631549852939, 4.694699747209, 4.769225282788, 4.844225100422, AgH + C 5.001949678813, 5.111725023114, 5.225425308050, 5.361800048100, AgH + D 5.482775022925, 5.647050102196, 5.800425120881, 5.921199881150, AgH + E 5.969450151519, 6.000000000000, 5*0.0D+00/ AgH + DATA K_AgH/ 61023 + 1 -4.26898307D-05, 5.15462178D-02, 1.27074959D-01, 3.20194857D-01, AgH + 2 7.92170719D-01, 1.87568472D+00, 2.95909262D+00, 3.96497923D+00, AgH + 3 4.54338592D+00, 5.05340817D+00, 5.86271388D+00, 6.54314077D+00, AgH + 4 7.10860167D+00, 7.56105985D+00, 7.97079202D+00, 8.30065254D+00, AgH + 5 8.60089044D+00, 8.79479996D+00, 8.96630343D+00, 9.35973134D+00, AgH + 6 9.72054051D+00, 9.84177074D+00, 9.94276633D+00, 9.97694234D+00, AgH + 7 1.00038429D+01, 1.00274167D+01, 1.00512381D+01, 1.00833876D+01, AgH + 8 1.01300751D+01, 1.01962745D+01, 1.02671202D+01, 1.03430226D+01, AgH + 9 1.06138037D+01, 1.07614958D+01, 1.09728397D+01, 1.11837852D+01, AgH + A 1.13616711D+01, 1.15520225D+01, 1.18078472D+01, 1.20974777D+01, AgH + B 1.24428375D+01, 1.27691941D+01, 1.31245668D+01, 1.34489082D+01, AgH + C 1.40342685D+01, 1.43786944D+01, 1.46937383D+01, 1.50286533D+01, AgH + D 1.52960930D+01, 1.56268278D+01, 1.59114638D+01, 1.61239042D+01, AgH + E 1.62065374D+01, 1.62582917D+01, 5*0.0D+00/ AgH + DATA TK_CdH/ 61023 1 1.000000000000, 1.007600192483, 1.019374964901, 1.049525165582, CdH 2 1.127000042675, 1.219074951646, 1.323725023325, 1.466825186681, CdH 3 1.605300027865, 1.753625085943, 1.905250178854, 2.036750228323, CdH @@ -8152,7 +8232,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.986524970775, 5.102224997198, 5.230549659360, 5.355824709585, CdH C 5.484324772915, 5.688449843104, 5.849725306993, 5.942700075716, CdH D 6.000000000000, 10*0.0D+00/ CdH - DATA K_CdH/ 40422 + DATA K_CdH/ 61023 1 -1.02238634D-05, 1.12048037D-01, 2.82211463D-01, 6.99551673D-01, CdH 2 1.66129200D+00, 2.62630985D+00, 3.53288956D+00, 4.51965093D+00, CdH 3 5.26738258D+00, 5.90580647D+00, 6.43423879D+00, 6.81958234D+00, CdH @@ -8166,37 +8246,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35455466D+01, 1.39137363D+01, 1.42666917D+01, 1.45694294D+01, CdH C 1.48485935D+01, 1.52470763D+01, 1.55358512D+01, 1.56952006D+01, CdH D 1.57913993D+01, 10*0.0D+00/ CdH - DATA TK_InH/ 40422 + DATA TK_InH/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, InH - 2 1.052224805039, 1.133950207353, 1.230925041565, 1.341100179970, InH - 3 1.417024994621, 1.493574854831, 1.639174848985, 1.790649987489, InH - 4 1.957399964366, 2.153450005633, 2.357525075094, 2.518275100067, InH - 5 2.675950025902, 2.929100107082, 3.031450051698, 3.145725345180, InH - 6 3.299600104477, 3.433400075119, 3.533625085650, 3.633549915863, InH - 7 3.690624733817, 3.748600227045, 3.807324910599, 3.860899856362, InH - 8 3.969650192619, 4.036275125384, 4.098174994492, 4.169374954493, InH - 9 4.230199570078, 4.290149916169, 4.345700155562, 4.380749996419, InH - A 4.417099621860, 4.472424860766, 4.562000094936, 4.623575233377, InH - B 4.691099826291, 4.768475126454, 4.847299865149, 5.010125201531, InH - C 5.122525427880, 5.247975334324, 5.370600006041, 5.494924884041, InH - D 5.694799728965, 5.850350307324, 5.943050017462, 6.000000000000, InH + 2 1.052274796699, 1.134075210598, 1.231125047184, 1.341375183910, InH + 3 1.417550006600, 1.494174871412, 1.639949861333, 1.791049996602, InH + 4 1.958475001054, 2.158025199299, 2.364849807125, 2.523274904345, InH + 5 2.674700119531, 2.930925146904, 3.034749882993, 3.151049838845, InH + 6 3.305800170442, 3.436225210766, 3.535649992063, 3.633649936261, InH + 7 3.692200069081, 3.751174794693, 3.810425338768, 3.864049941593, InH + 8 3.970675155560, 4.039400070066, 4.102674935415, 4.171424841486, InH + 9 4.235474759471, 4.290124920348, 4.343800019983, 4.379500014982, InH + A 4.416574708538, 4.472124912693, 4.562300047515, 4.624050149043, InH + B 4.691799975311, 4.769350308844, 4.848375023308, 5.011399991612, InH + C 5.123475260404, 5.249100143834, 5.371625234839, 5.495775037409, InH + D 5.695274754440, 5.850350307324, 5.943050017462, 6.000000000000, InH E 7*0.0D+00/ InH - DATA K_InH/ 40422 + DATA K_InH/ 61023 1 1.13887613D-05, 5.15761481D-02, 1.28670916D-01, 3.23659366D-01, InH - 2 7.99990074D-01, 1.89111920D+00, 2.97251468D+00, 3.97585293D+00, InH - 3 4.55518604D+00, 5.06370975D+00, 5.86384466D+00, 6.52104282D+00, InH - 4 7.09956423D+00, 7.64833388D+00, 8.12147190D+00, 8.44765203D+00, InH - 5 8.73798403D+00, 9.15729531D+00, 9.31719278D+00, 9.49131808D+00, InH - 6 9.71269255D+00, 9.88267390D+00, 9.98755028D+00, 1.00603573D+01, InH - 7 1.00812918D+01, 1.00844440D+01, 1.00706475D+01, 1.00487804D+01, InH - 8 1.00170261D+01, 1.00385313D+01, 1.01020956D+01, 1.02249751D+01, InH - 9 1.03628501D+01, 1.05239868D+01, 1.06997092D+01, 1.08271103D+01, InH - A 1.09742612D+01, 1.12252910D+01, 1.16721557D+01, 1.19813682D+01, InH - B 1.23045239D+01, 1.26456872D+01, 1.29594833D+01, 1.35118689D+01, InH - C 1.38329210D+01, 1.41483462D+01, 1.44239705D+01, 1.46791731D+01, InH - D 1.50539763D+01, 1.53252487D+01, 1.54810704D+01, 1.55751178D+01, InH + 2 8.00715047D-01, 1.89265278D+00, 2.97453695D+00, 3.97810247D+00, InH + 3 4.55891700D+00, 5.06742962D+00, 5.86761103D+00, 6.52259122D+00, InH + 4 7.10291083D+00, 7.65987151D+00, 8.13710015D+00, 8.45727878D+00, InH + 5 8.73578485D+00, 9.16017853D+00, 9.32229108D+00, 9.49928201D+00, InH + 6 9.72112765D+00, 9.88594356D+00, 9.98939292D+00, 1.00604071D+01, InH + 7 1.00816120D+01, 1.00841244D+01, 1.00693809D+01, 1.00469178D+01, InH + 8 1.00144671D+01, 1.00351365D+01, 1.00992154D+01, 1.02161420D+01, InH + 9 1.03601391D+01, 1.05063148D+01, 1.06744285D+01, 1.08030051D+01, InH + A 1.09522770D+01, 1.12036607D+01, 1.16530960D+01, 1.19630084D+01, InH + B 1.22869990D+01, 1.26285923D+01, 1.29428010D+01, 1.34951197D+01, InH + C 1.38149036D+01, 1.41305204D+01, 1.44057401D+01, 1.46604762D+01, InH + D 1.50345131D+01, 1.53049665D+01, 1.54608030D+01, 1.55548580D+01, InH E 7*0.0D+00/ InH - DATA TK_SnH/ 40422 + DATA TK_SnH/ 61023 1 1.000000000000, 1.007550192046, 1.019199962206, 1.049050154990, SnH 2 1.125750021972, 1.216350175719, 1.320825178934, 1.457649980314, SnH 3 1.588175110305, 1.722274847522, 1.866999828051, 2.022575014219, SnH @@ -8210,7 +8290,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.103449793160, 5.218649985442, 5.328600159765, 5.443399946865, SnH C 5.665374887763, 5.868250179822, 5.948400079595, 6.000000000000, SnH D 11*0.0D+00/ SnH - DATA K_SnH/ 40422 + DATA K_SnH/ 61023 1 -5.87876411D-05, 1.04990513D-01, 2.63996292D-01, 6.54937235D-01, SnH 2 1.55960925D+00, 2.46771848D+00, 3.33822626D+00, 4.25452086D+00, SnH 3 4.94969492D+00, 5.52972237D+00, 6.04387390D+00, 6.50348922D+00, SnH @@ -8224,35 +8304,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43608666D+01, 1.46606192D+01, 1.49156797D+01, 1.51581349D+01, SnH C 1.55802214D+01, 1.59322839D+01, 1.60657265D+01, 1.61503739D+01, SnH D 11*0.0D+00/ SnH - DATA TK_SbH/ 40422 + DATA TK_SbH/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, SbH - 2 1.052574760908, 1.134825230067, 1.232775089502, 1.343400047288, SbH - 3 1.419225057006, 1.495274898527, 1.642174923107, 1.801974859154, SbH - 4 1.965650156594, 2.091124960129, 2.216074971871, 2.336449796544, SbH - 5 2.460549938508, 2.616074990200, 2.860224690502, 3.062549990907, SbH - 6 3.227774918283, 3.365374829760, 3.578075256200, 3.711149850033, SbH - 7 3.863200081929, 3.927724832783, 3.994225018580, 4.064449667595, SbH - 8 4.129500019585, 4.243575145745, 4.310275358900, 4.366325053161, SbH - 9 4.410975059981, 4.451675162857, 4.511624956494, 4.559850378664, SbH - A 4.622625402043, 4.685425362427, 4.760575126088, 4.836649758976, SbH - B 4.999550074038, 5.117550288479, 5.245074895269, 5.371825279483, SbH - C 5.499950028665, 5.697650203133, 5.855924727616, 5.944849717867, SbH + 2 1.052574760908, 1.134875231365, 1.232875090843, 1.343575017589, SbH + 3 1.419400062272, 1.495549902843, 1.642599934427, 1.802399790487, SbH + 4 1.966175173133, 2.091524896472, 2.216374920483, 2.336699756801, SbH + 5 2.460699914587, 2.616175011744, 2.860624775807, 3.062624978548, SbH + 6 3.227949887879, 3.365399835145, 3.578425196063, 3.711749753326, SbH + 7 3.864474871424, 3.928850075362, 3.995099906032, 4.065174606210, SbH + 8 4.130350069108, 4.246825298984, 4.311575145936, 4.367000203457, SbH + 9 4.411600191672, 4.452100254641, 4.511749935474, 4.559875384066, SbH + A 4.622825366534, 4.685825294950, 4.761000053586, 4.837149672186, SbH + B 5.000074987647, 5.118175186960, 5.245524991668, 5.372100340868, SbH + C 5.500274972607, 5.697800177245, 5.855924727616, 5.944849717867, SbH D 6.000000000000, 10*0.0D+00/ SbH - DATA K_SbH/ 40422 + DATA K_SbH/ 61023 1 5.37903386D-05, 5.11960742D-02, 1.27455932D-01, 3.20479114D-01, SbH - 2 7.92370158D-01, 1.87196738D+00, 2.94457843D+00, 3.93308866D+00, SbH - 3 4.50099280D+00, 4.99746932D+00, 5.79117287D+00, 6.46932196D+00, SbH - 4 7.02426290D+00, 7.38184501D+00, 7.69454123D+00, 7.96261180D+00, SbH - 5 8.20905607D+00, 8.47868938D+00, 8.82482369D+00, 9.05264767D+00, SbH - 6 9.20769325D+00, 9.32240209D+00, 9.49857130D+00, 9.62384614D+00, SbH - 7 9.77943920D+00, 9.84484916D+00, 9.91083025D+00, 9.98241843D+00, SbH - 8 1.00584610D+01, 1.02494439D+01, 1.04166045D+01, 1.05997268D+01, SbH - 9 1.07763431D+01, 1.09592531D+01, 1.12554837D+01, 1.15037478D+01, SbH - A 1.18224862D+01, 1.21237562D+01, 1.24530600D+01, 1.27507876D+01, SbH - B 1.32847679D+01, 1.36044940D+01, 1.39062746D+01, 1.41745113D+01, SbH - C 1.44232495D+01, 1.47777427D+01, 1.50448455D+01, 1.51905229D+01, SbH - D 1.52796476D+01, 10*0.0D+00/ SbH - DATA TK_TeH/ 40422 + 2 7.92370158D-01, 1.87257025D+00, 2.94557073D+00, 3.93449312D+00, SbH + 3 4.50221444D+00, 4.99914663D+00, 5.79320363D+00, 6.47092328D+00, SbH + 4 7.02586681D+00, 7.38290922D+00, 7.69524737D+00, 7.96313777D+00, SbH + 5 8.20933654D+00, 8.47884962D+00, 8.82532250D+00, 9.05272373D+00, SbH + 6 9.20784565D+00, 9.32242229D+00, 9.49888103D+00, 9.62444309D+00, SbH + 7 9.78074441D+00, 9.84596300D+00, 9.91164427D+00, 9.98299442D+00, SbH + 8 1.00590184D+01, 1.02545068D+01, 1.04172860D+01, 1.05981128D+01, SbH + 9 1.07741903D+01, 1.09558496D+01, 1.12499721D+01, 1.14972366D+01, SbH + A 1.18163184D+01, 1.21180318D+01, 1.24468691D+01, 1.27443819D+01, SbH + B 1.32776090D+01, 1.35971733D+01, 1.38982170D+01, 1.41658923D+01, SbH + C 1.44145993D+01, 1.47686554D+01, 1.50354538D+01, 1.51811122D+01, SbH + D 1.52702270D+01, 10*0.0D+00/ SbH + DATA TK_TeH/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TeH 2 1.051924855080, 1.133175187234, 1.229675006080, 1.339300142482, TeH 3 1.412724906984, 1.487875137874, 1.632375168227, 1.787574900679, TeH @@ -8266,7 +8346,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.009975216927, 5.110424742470, 5.221225062636, 5.332325407141, TeH C 5.448450070311, 5.667749585972, 5.855299589916, 5.944099842698, TeH D 6.000000000000, 10*0.0D+00/ TeH - DATA K_TeH/ 40422 + DATA K_TeH/ 61023 1 -5.09308052D-05, 4.99012346D-02, 1.23833002D-01, 3.11759098D-01, TeH 2 7.71773487D-01, 1.82886273D+00, 2.88234525D+00, 3.86384231D+00, TeH 3 4.41744718D+00, 4.91317600D+00, 5.70449551D+00, 6.37521302D+00, TeH @@ -8280,35 +8360,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.36093863D+01, 1.39020932D+01, 1.41876993D+01, 1.44445555D+01, TeH C 1.46896084D+01, 1.51077918D+01, 1.54355980D+01, 1.55845238D+01, TeH D 1.56767058D+01, 10*0.0D+00/ TeH - DATA TK_HI/ 40422 + DATA TK_HI/ 61023 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, HI - 2 1.054274800343, 1.139249857202, 1.240899771908, 1.355125027376, HI - 3 1.434649924584, 1.514974852384, 1.589675157932, 1.669225051362, HI - 4 1.834550049146, 2.001774703147, 2.141025164804, 2.286425152840, HI - 5 2.433350058296, 2.591374929297, 2.709200180870, 2.819624764674, HI - 6 3.059375300033, 3.224500285664, 3.382674747441, 3.492525314465, HI - 7 3.599075182597, 3.850950209357, 3.937525011968, 4.025149664944, HI - 8 4.105224594827, 4.182599906844, 4.225500292170, 4.269800408324, HI - 9 4.319299823272, 4.378249747048, 4.416949646625, 4.453600157859, HI - A 4.533225153053, 4.599450277170, 4.667499539273, 4.743300164709, HI - B 4.820474791263, 4.976275175510, 5.081675287437, 5.198175120233, HI - C 5.315499679001, 5.437899937312, 5.560975255411, 5.692425094587, HI - D 5.891950022578, 6.000000000000, 9*0.0D+00/ HI - DATA K_HI/ 40422 + 2 1.054324801503, 1.139399861119, 1.241174778081, 1.355475037191, HI + 3 1.435374944349, 1.515574865740, 1.590075169398, 1.669950066675, HI + 4 1.835275062441, 2.002849657752, 2.141875035396, 2.287575365947, HI + 5 2.434225243025, 2.592424753327, 2.709725098965, 2.820224746907, HI + 6 3.059600350478, 3.225125372806, 3.383449905187, 3.493175204374, HI + 7 3.599800337866, 3.851950040779, 3.938524846564, 4.026249893260, HI + 8 4.106449845660, 4.184000209902, 4.226925055344, 4.271625190619, HI + 9 4.321625034860, 4.379725063210, 4.418249707276, 4.454874945553, HI + A 4.534399942452, 4.600925237756, 4.669024873040, 4.744849903621, HI + B 4.822075149304, 4.977225017514, 5.082425451056, 5.199049971612, HI + C 5.316274843342, 5.438449839507, 5.561400183484, 5.693100011011, HI + D 5.892199980042, 6.000000000000, 9*0.0D+00/ HI + DATA K_HI/ 61023 1 1.53011463D-05, 5.63342370D-02, 1.41337477D-01, 3.55892001D-01, HI - 2 8.78432423D-01, 2.06943075D+00, 3.24846286D+00, 4.31978017D+00, HI - 3 4.93952935D+00, 5.48050397D+00, 5.91958223D+00, 6.33052163D+00, HI - 4 7.03773029D+00, 7.60527819D+00, 7.99905495D+00, 8.35623917D+00, HI - 5 8.67689113D+00, 8.98959057D+00, 9.20644560D+00, 9.39868029D+00, HI - 6 9.77545441D+00, 9.99613606D+00, 1.01764595D+01, 1.02857767D+01, HI - 7 1.03808009D+01, 1.05557161D+01, 1.05947539D+01, 1.06254349D+01, HI - 8 1.06562512D+01, 1.07126029D+01, 1.07684708D+01, 1.08518780D+01, HI - 9 1.09783623D+01, 1.11724995D+01, 1.13226036D+01, 1.14779981D+01, HI - A 1.18404004D+01, 1.21426945D+01, 1.24350029D+01, 1.27297946D+01, HI - B 1.29955751D+01, 1.34418158D+01, 1.36917700D+01, 1.39349182D+01, HI - C 1.41558930D+01, 1.43698123D+01, 1.45740205D+01, 1.47846017D+01, HI - D 1.50956775D+01, 1.52616080D+01, 9*0.0D+00/ HI - DATA TK_CsH/ 40422 + 2 8.79196571D-01, 2.07135484D+00, 3.25133910D+00, 4.32271485D+00, HI + 3 4.94477078D+00, 5.48426131D+00, 5.92178633D+00, 6.33402879D+00, HI + 4 7.04047106D+00, 7.60855727D+00, 8.00128575D+00, 8.35888914D+00, HI + 5 8.67870475D+00, 8.99157886D+00, 9.20738434D+00, 9.39969544D+00, HI + 6 9.77577807D+00, 9.99690704D+00, 1.01772738D+01, 1.02863885D+01, HI + 7 1.03814109D+01, 1.05562324D+01, 1.05951390D+01, 1.06257555D+01, HI + 8 1.06565420D+01, 1.07127628D+01, 1.07682676D+01, 1.08518458D+01, HI + 9 1.09790145D+01, 1.11694723D+01, 1.13181506D+01, 1.14727425D+01, HI + A 1.18331513D+01, 1.21354469D+01, 1.24265315D+01, 1.27199203D+01, HI + B 1.29845330D+01, 1.34270377D+01, 1.36757609D+01, 1.39185578D+01, HI + C 1.41388941D+01, 1.43520973D+01, 1.45558752D+01, 1.47666812D+01, HI + D 1.50769192D+01, 1.52424050D+01, 9*0.0D+00/ HI + DATA TK_CsH/ 61023 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CsH 2 1.054549806722, 1.139824872219, 1.242349804460, 1.357200085566, CsH 3 1.432449877579, 1.508075177662, 1.653125153483, 1.819575182800, CsH @@ -8322,7 +8402,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.883699938105, 5.079100071399, 5.269200282877, 5.496200128747, CsH C 5.645900298055, 5.815824768711, 5.926724900185, 6.000000000000, CsH D 11*0.0D+00/ CsH - DATA K_CsH/ 40422 + DATA K_CsH/ 61023 1 3.29660452D-06, 5.11591522D-02, 1.28760701D-01, 3.24821943D-01, CsH 2 8.02261393D-01, 1.88980283D+00, 2.97362938D+00, 3.95752963D+00, CsH 3 4.49692982D+00, 4.97067025D+00, 5.72606902D+00, 6.40754701D+00, CsH @@ -8336,7 +8416,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.22973169D+01, 1.28818721D+01, 1.33518696D+01, 1.38304262D+01, CsH C 1.41138320D+01, 1.44151111D+01, 1.46033206D+01, 1.47249056D+01, CsH D 11*0.0D+00/ CsH - DATA TK_BaH/ 40422 + DATA TK_BaH/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BaH 2 1.050475096943, 1.129450106148, 1.223824865482, 1.330574946366, BaH 3 1.402500144343, 1.475224898891, 1.614374889376, 1.763374837647, BaH @@ -8351,7 +8431,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.835849897840, 4.991750136642, 5.090000158125, 5.195249756523, BaH D 5.320899892595, 5.436450189426, 5.610049680751, 5.797849724299, BaH E 5.918424739822, 5.968299909623, 6.000000000000, 4*0.0D+00/ BaH - DATA K_BaH/ 40422 + DATA K_BaH/ 61023 1 2.61877631D-06, 4.69941876D-02, 1.15980292D-01, 2.91919105D-01, BaH 2 7.23052748D-01, 1.71476562D+00, 2.71149181D+00, 3.63933682D+00, BaH 3 4.16771217D+00, 4.63672931D+00, 5.38670037D+00, 6.02632926D+00, BaH @@ -8366,7 +8446,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.30681409D+01, 1.36042061D+01, 1.38931827D+01, 1.41703896D+01, BaH D 1.44672645D+01, 1.47153778D+01, 1.50558428D+01, 1.53941692D+01, BaH E 1.56002348D+01, 1.56835668D+01, 1.57360386D+01, 4*0.0D+00/ BaH - DATA TK_YbH/ 40422 + DATA TK_YbH/ 61023 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048225136594, YbH 2 1.123624980438, 1.213100116642, 1.315450075945, 1.454024897774, YbH 3 1.587900101573, 1.731050046780, 1.876975034852, 2.001499749138, YbH @@ -8381,7 +8461,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.806849993798, 4.943050026893, 5.049775155674, 5.174250022223, YbH D 5.293749808849, 5.417999643802, 5.651424910215, 5.854924537190, YbH E 5.943624921758, 6.000000000000, 5*0.0D+00/ YbH - DATA K_YbH/ 40422 + DATA K_YbH/ 61023 1 1.10515758D-05, 1.07291856D-01, 2.69533355D-01, 6.68399526D-01, YbH 2 1.59029698D+00, 2.51866139D+00, 3.40091113D+00, 4.35777508D+00, YbH 3 5.08714810D+00, 5.71288025D+00, 6.23210983D+00, 6.60630257D+00, YbH @@ -8396,7 +8476,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.32839559D+01, 1.38067096D+01, 1.41548383D+01, 1.45079708D+01, YbH D 1.48060827D+01, 1.50844520D+01, 1.55479635D+01, 1.59117182D+01, YbH E 1.60626832D+01, 1.61568362D+01, 5*0.0D+00/ YbH - DATA TK_PtH/ 40422 + DATA TK_PtH/ 61023 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, PtH 2 1.053249776566, 1.136524976510, 1.236450153657, 1.350349923632, PtH 3 1.427024842873, 1.505050125252, 1.652975149536, 1.807749913984, PtH @@ -8410,7 +8490,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.890875193716, 5.065124610515, 5.261424996939, 5.495324940698, PtH C 5.646550187352, 5.816024811802, 5.926724900185, 5.971475014237, PtH D 6.000000000000, 10*0.0D+00/ PtH - DATA K_PtH/ 40422 + DATA K_PtH/ 61023 1 5.74807309D-05, 5.10642450D-02, 1.27739654D-01, 3.21719207D-01, PtH 2 7.96434909D-01, 1.88939559D+00, 2.99332342D+00, 4.02711812D+00, PtH 3 4.61302067D+00, 5.13398737D+00, 5.95311558D+00, 6.63006098D+00, PtH @@ -8424,7 +8504,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.34657180D+01, 1.40538926D+01, 1.45935229D+01, 1.51237909D+01, PtH C 1.54244473D+01, 1.57357865D+01, 1.59287110D+01, 1.60048900D+01, PtH D 1.60529781D+01, 10*0.0D+00/ PtH - DATA TK_AuH/ 40422 + DATA TK_AuH/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AuH 2 1.051824871760, 1.132900180096, 1.229975014848, 1.339325143258, AuH 3 1.413524922099, 1.488500033328, 1.631600149606, 1.785724854013, AuH @@ -8438,7 +8518,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.880999953375, 5.031500062654, 5.237650159656, 5.460874908081, AuH C 5.657450252272, 5.813224878256, 5.930225262800, 6.000000000000, AuH D 11*0.0D+00/ AuH - DATA K_AuH/ 40422 + DATA K_AuH/ 61023 1 -4.86374802D-05, 5.27732028D-02, 1.30522114D-01, 3.28677949D-01, AuH 2 8.13254848D-01, 1.92256757D+00, 3.03153859D+00, 4.05131016D+00, AuH 3 4.63187659D+00, 5.14362872D+00, 5.95300494D+00, 6.63934225D+00, AuH @@ -8452,7 +8532,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35392334D+01, 1.40535594D+01, 1.46165141D+01, 1.51100152D+01, AuH C 1.54866953D+01, 1.57620820D+01, 1.59599986D+01, 1.60753113D+01, AuH D 11*0.0D+00/ AuH - DATA TK_HgH/ 40422 + DATA TK_HgH/ 61023 1 1.000000000000, 1.007650192919, 1.019499966826, 1.049850172829, HgH 2 1.127700056617, 1.216075167590, 1.327299864359, 1.454224902924, HgH 3 1.589925165870, 1.729575012925, 1.875700001497, 2.018825212636, HgH @@ -8466,7 +8546,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.095075259009, 5.225675268511, 5.349550290270, 5.477399983271, HgH C 5.683650133627, 5.846025103985, 5.941399876756, 6.000000000000, HgH D 11*0.0D+00/ HgH - DATA K_HgH/ 40422 + DATA K_HgH/ 61023 1 -6.36962503D-06, 1.12923501D-01, 2.84351871D-01, 7.04782766D-01, HgH 2 1.67134651D+00, 2.60065645D+00, 3.56498720D+00, 4.44762527D+00, HgH 3 5.19833625D+00, 5.81792131D+00, 6.34594176D+00, 6.77727425D+00, HgH @@ -8480,35 +8560,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43973770D+01, 1.47841321D+01, 1.51034676D+01, 1.53973629D+01, HgH C 1.58183032D+01, 1.61185626D+01, 1.62861558D+01, 1.63866332D+01, HgH D 11*0.0D+00/ HgH - DATA TK_TlH/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TlH - 2 1.053349778886, 1.136874917274, 1.236325150700, 1.348324877791, TlH - 3 1.425625076309, 1.503550090594, 1.654900200188, 1.822450249626, TlH - 4 1.991474808090, 2.102549955052, 2.216799847684, 2.432649910513, TlH - 5 2.637374828796, 2.811375194625, 2.993900078389, 3.196349990389, TlH - 6 3.380625006312, 3.471849942245, 3.554725253860, 3.660674997280, TlH - 7 3.738550001553, 3.799400061094, 3.854874574287, 3.979399652979, TlH - 8 4.044900050496, 4.106549866136, 4.173399849254, 4.237475189996, TlH - 9 4.292074594450, 4.342299778395, 4.380475042522, 4.421274853173, TlH - A 4.473450045890, 4.559950400272, 4.620700024531, 4.686975100956, TlH - B 4.765350280616, 4.845150238250, 5.013099936746, 5.123925181073, TlH - C 5.246650232666, 5.365699918425, 5.489574837018, 5.690749737950, TlH - D 5.844925257243, 5.941224839807, 6.000000000000, 8*0.0D+00/ TlH - DATA K_TlH/ 40422 - 1 -1.35038148D-05, 5.22402514D-02, 1.30745412D-01, 3.29499122D-01, TlH - 2 8.14501676D-01, 1.92278088D+00, 3.02048488D+00, 4.02624902D+00, TlH - 3 4.60645239D+00, 5.11473017D+00, 5.92767181D+00, 6.62871457D+00, TlH - 4 7.19008744D+00, 7.50261185D+00, 7.78968126D+00, 8.26329399D+00, TlH - 5 8.65247964D+00, 8.94213640D+00, 9.20147602D+00, 9.43470456D+00, TlH - 6 9.60561870D+00, 9.68005929D+00, 9.74034918D+00, 9.79274570D+00, TlH - 7 9.79667940D+00, 9.77407334D+00, 9.73856268D+00, 9.66773425D+00, TlH - 8 9.67698581D+00, 9.73119167D+00, 9.83506363D+00, 9.96739175D+00, TlH - 9 1.01016469D+01, 1.02460329D+01, 1.03728108D+01, 1.05265807D+01, TlH - A 1.07486532D+01, 1.11539295D+01, 1.14417480D+01, 1.17421831D+01, TlH - B 1.20705861D+01, 1.23732512D+01, 1.29182933D+01, 1.32238169D+01, TlH - C 1.35250884D+01, 1.37891200D+01, 1.40417781D+01, 1.44181663D+01, TlH - D 1.46870829D+01, 1.48490560D+01, 1.49461422D+01, 8*0.0D+00/ TlH - DATA TK_PbH/ 40422 + DATA TK_TlH/ 61023 + 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, TlH + 2 1.053699787005, 1.137824819984, 1.237950101678, 1.350749932895, TlH + 3 1.429774810894, 1.509925225369, 1.664674957194, 1.832399992354, TlH + 4 2.000799866207, 2.125124975114, 2.258174835284, 2.374775044301, TlH + 5 2.497275355234, 2.642875012535, 2.826200060512, 3.003874872693, TlH + 6 3.117025194432, 3.210499943274, 3.411950253575, 3.486925054836, TlH + 7 3.563324851921, 3.662600364009, 3.707800392228, 3.755250070830, TlH + 8 3.815374664184, 3.871875280855, 3.989499863145, 4.065774734126, TlH + 9 4.137499807150, 4.194299814812, 4.251749703617, 4.301249995668, TlH + A 4.345400205302, 4.381699837151, 4.418649788053, 4.468124878029, TlH + B 4.521000291375, 4.569624749436, 4.629099937764, 4.693125017195, TlH + C 4.771500194508, 4.850825242388, 5.022699993916, 5.134500132004, TlH + D 5.254900096547, 5.373400278222, 5.495850053527, 5.694174832659, TlH + E 5.845350215930, 5.941449887313, 6.000000000000, 4*0.0D+00/ TlH + DATA K_TlH/ 61023 + 1 -1.35038148D-05, 5.26408348D-02, 1.31538303D-01, 3.31815403D-01, TlH + 2 8.19553296D-01, 1.93433232D+00, 3.03668684D+00, 4.04574207D+00, TlH + 3 4.63533792D+00, 5.15331128D+00, 5.97360642D+00, 6.66527101D+00, TlH + 4 7.21781394D+00, 7.56182117D+00, 7.88664087D+00, 8.14352599D+00, TlH + 5 8.39174405D+00, 8.66222814D+00, 8.96495214D+00, 9.21428315D+00, TlH + 6 9.34982982D+00, 9.44903567D+00, 9.63187476D+00, 9.69169592D+00, TlH + 7 9.74593238D+00, 9.79325335D+00, 9.79946821D+00, 9.79245261D+00, TlH + 8 9.76410868D+00, 9.72375452D+00, 9.64877856D+00, 9.65024071D+00, TlH + 9 9.70646136D+00, 9.78638425D+00, 9.89401834D+00, 1.00079244D+01, TlH + A 1.01290175D+01, 1.02449864D+01, 1.03794530D+01, 1.05834759D+01, TlH + B 1.08231746D+01, 1.10522211D+01, 1.13303865D+01, 1.16166672D+01, TlH + C 1.19409096D+01, 1.22382590D+01, 1.27893347D+01, 1.30936958D+01, TlH + D 1.33863370D+01, 1.36473249D+01, 1.38958359D+01, 1.42658918D+01, TlH + E 1.45293372D+01, 1.46909322D+01, 1.47876305D+01, 4*0.0D+00/ TlH + DATA TK_PbH/ 61023 1 1.000000000000, 1.007525191828, 1.019149961436, 1.048950152760, PbH 2 1.125450017003, 1.216400177197, 1.320375170031, 1.457899985198, PbH 3 1.590400174370, 1.731375054793, 1.879925128927, 2.033450109507, PbH @@ -8522,7 +8604,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.002949680367, 5.113924951816, 5.237575172608, 5.357099981720, PbH C 5.481024749041, 5.685500342775, 5.842924811023, 5.940424670899, PbH D 6.000000000000, 10*0.0D+00/ PbH - DATA K_PbH/ 40422 + DATA K_PbH/ 61023 1 8.13299596D-06, 1.04314262D-01, 2.62376619D-01, 6.51154763D-01, PbH 2 1.54991646D+00, 2.45749376D+00, 3.31988742D+00, 4.23648585D+00, PbH 3 4.93740117D+00, 5.53945274D+00, 6.05752737D+00, 6.50344201D+00, PbH @@ -8536,7 +8618,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35984825D+01, 1.39517845D+01, 1.42961875D+01, 1.45913260D+01, PbH C 1.48677734D+01, 1.52771690D+01, 1.55650870D+01, 1.57351350D+01, PbH D 1.58366091D+01, 10*0.0D+00/ PbH - DATA TK_BiH/ 40422 + DATA TK_BiH/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, BiH 2 1.051099992691, 1.131075142354, 1.226399924158, 1.334500036967, BiH 3 1.408849817686, 1.483550109866, 1.627225061109, 1.779950218162, BiH @@ -8550,7 +8632,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.147500049530, 5.257249747698, 5.379625042843, 5.492800257753, BiH C 5.645175421530, 5.814524667844, 5.926100003368, 5.971250052826, BiH D 6.000000000000, 10*0.0D+00/ BiH - DATA K_BiH/ 40422 + DATA K_BiH/ 61023 1 -1.34263737D-05, 4.95846712D-02, 1.22979351D-01, 3.09413355D-01, BiH 2 7.65757017D-01, 1.81374304D+00, 2.86105362D+00, 3.83491569D+00, BiH 3 4.39828028D+00, 4.89268802D+00, 5.68196671D+00, 6.34481435D+00, BiH @@ -8564,585 +8646,589 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.39137172D+01, 1.42200255D+01, 1.45246824D+01, 1.47797063D+01, BiH C 1.50928495D+01, 1.54116860D+01, 1.56097748D+01, 1.56878461D+01, BiH D 1.57370175D+01, 10*0.0D+00/ BiH - DATA TK_HeHp/ 40422 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeHp - 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeHp - 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeHp - 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeHp - 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeHp - 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeHp - 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeHp - 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeHp - 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeHp - A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeHp - B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeHp - C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeHp - D 6.000000000000, 10*0.0D+00/ HeHp - DATA K_HeHp/ 40422 - 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeHp - 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeHp - 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeHp - 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeHp - 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeHp - 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeHp - 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeHp - 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeHp - 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeHp - A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeHp - B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeHp - C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeHp - D 1.44405103D+01, 10*0.0D+00/ HeHp - DATA TK_BeHp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeHp - 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeHp - 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeHp - 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeHp - 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeHp - 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeHp - 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeHp - 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeHp - 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeHp - A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeHp - B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeHp - C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeHp - D 11*0.0D+00/ BeHp - DATA K_BeHp/ 40422 - 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeHp - 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeHp - 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeHp - 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeHp - 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeHp - 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeHp - 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeHp - 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeHp - 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeHp - A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeHp - B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeHp - C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeHp - D 11*0.0D+00/ BeHp - DATA TK_CHp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CHp - 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CHp - 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CHp - 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CHp - 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CHp - 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CHp - 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CHp - 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CHp - 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CHp - A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CHp - B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CHp - C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CHp - D 5.975800244732, 6.000000000000, 9*0.0D+00/ CHp - DATA K_CHp/ 40422 - 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CHp - 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CHp - 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CHp - 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CHp - 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CHp - 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CHp - 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CHp - 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CHp - 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CHp - A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CHp - B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CHp - C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CHp - D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CHp - DATA TK_NHp/ 40422 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NHp - 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NHp - 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NHp - 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NHp - 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NHp - 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NHp - 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NHp - 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NHp - 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NHp - A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NHp - B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NHp - C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NHp - D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NHp - DATA K_NHp/ 40422 - 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NHp - 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NHp - 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NHp - 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NHp - 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NHp - 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NHp - 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NHp - 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NHp - 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NHp - A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NHp - B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NHp - C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NHp - D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NHp - DATA TK_OHp/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OHp - 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OHp - 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OHp - 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OHp - 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OHp - 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OHp - 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OHp - 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OHp - 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OHp - A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OHp - B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OHp - C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OHp - D 6.000000000000, 10*0.0D+00/ OHp - DATA K_OHp/ 40422 - 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OHp - 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OHp - 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OHp - 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OHp - 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OHp - 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OHp - 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OHp - 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OHp - 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OHp - A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OHp - B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OHp - C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OHp - D 1.67412975D+01, 10*0.0D+00/ OHp - DATA TK_HFp/ 40422 - 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HFp - 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HFp - 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HFp - 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HFp - 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HFp - 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HFp - 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HFp - 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HFp - 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HFp - A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HFp - B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HFp - DATA K_HFp/ 40422 - 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HFp - 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HFp - 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HFp - 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HFp - 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HFp - 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HFp - 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HFp - 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HFp - 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HFp - A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HFp - B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HFp - DATA TK_NeHp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeHp - 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeHp - 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeHp - 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeHp - 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeHp - 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeHp - 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeHp - 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeHp - 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeHp - A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeHp - B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeHp - C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeHp - D 6.000000000000, 10*0.0D+00/ NeHp - DATA K_NeHp/ 40422 - 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeHp - 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeHp - 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeHp - 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeHp - 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeHp - 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeHp - 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeHp - 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeHp - 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeHp - A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeHp - B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeHp - C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeHp - D 1.57753715D+01, 10*0.0D+00/ NeHp - DATA TK_MgHp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgHp - 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgHp - 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgHp - 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgHp - 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgHp - 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgHp - 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgHp - 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgHp - 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgHp - A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgHp - B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgHp - C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgHp - D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgHp - DATA K_MgHp/ 40422 - 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgHp - 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgHp - 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgHp - 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgHp - 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgHp - 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgHp - 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgHp - 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgHp - 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgHp - A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgHp - B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgHp - C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgHp - D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgHp - DATA TK_AlHp/ 40422 - 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlHp - 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlHp - 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlHp - 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlHp - 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlHp - 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlHp - 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlHp - 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlHp - 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlHp - A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlHp - B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlHp - C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlHp - DATA K_AlHp/ 40422 - 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlHp - 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlHp - 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlHp - 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlHp - 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlHp - 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlHp - 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlHp - 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlHp - 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlHp - A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlHp - B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlHp - C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlHp - DATA TK_SiHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiHp - 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiHp - 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiHp - 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiHp - 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiHp - 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiHp - 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiHp - 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiHp - 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiHp - A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiHp - B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiHp - C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiHp - D 11*0.0D+00/ SiHp - DATA K_SiHp/ 40422 - 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiHp - 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiHp - 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiHp - 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiHp - 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiHp - 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiHp - 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiHp - 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiHp - 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiHp - A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiHp - B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiHp - C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiHp - D 11*0.0D+00/ SiHp - DATA TK_PHp/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PHp - 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PHp - 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PHp - 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PHp - 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PHp - 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PHp - 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PHp - 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PHp - 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PHp - A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PHp - B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PHp - C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PHp - D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PHp - E 6.000000000000, 6*0.0D+00/ PHp - DATA K_PHp/ 40422 - 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PHp - 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PHp - 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PHp - 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PHp - 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PHp - 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PHp - 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PHp - 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PHp - 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PHp - A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PHp - B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PHp - C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PHp - D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PHp - E 1.59553023D+01, 6*0.0D+00/ PHp - DATA TK_SHp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SHp - 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SHp - 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SHp - 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SHp - 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SHp - 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SHp - 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SHp - 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SHp - 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SHp - A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SHp - B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SHp - C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SHp - D 5.946249960115, 6.000000000000, 9*0.0D+00/ SHp - DATA K_SHp/ 40422 - 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SHp - 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SHp - 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SHp - 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SHp - 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SHp - 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SHp - 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SHp - 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SHp - 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SHp - A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SHp - B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SHp - C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SHp - D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SHp - DATA TK_HClp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HClp - 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HClp - 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HClp - 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HClp - 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HClp - 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HClp - 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HClp - 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HClp - 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HClp - A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HClp - B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HClp - C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HClp - DATA K_HClp/ 40422 - 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HClp - 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HClp - 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HClp - 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HClp - 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HClp - 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HClp - 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HClp - 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HClp - 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HClp - A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HClp - B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HClp - C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HClp - DATA TK_ZnHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnHp - 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnHp - 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnHp - 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnHp - 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnHp - 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnHp - 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnHp - 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnHp - 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnHp - A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnHp - B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnHp - C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnHp - D 6.000000000000, 10*0.0D+00/ ZnHp - DATA K_ZnHp/ 40422 - 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnHp - 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnHp - 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnHp - 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnHp - 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnHp - 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnHp - 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnHp - 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnHp - 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnHp - A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnHp - B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnHp - C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnHp - D 1.65183002D+01, 10*0.0D+00/ ZnHp - DATA TK_HBrp/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBrp - 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBrp - 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBrp - 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBrp - 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBrp - 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBrp - 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBrp - 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBrp - 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBrp - A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBrp - B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBrp - C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBrp - DATA K_HBrp/ 40422 - 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBrp - 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBrp - 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBrp - 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBrp - 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBrp - 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBrp - 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBrp - 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBrp - 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBrp - A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBrp - B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBrp - C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBrp - DATA TK_CdHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdHp - 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdHp - 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdHp - 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdHp - 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdHp - 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdHp - 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdHp - 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdHp - 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdHp - A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdHp - B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdHp - C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdHp - D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdHp - DATA K_CdHp/ 40422 - 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdHp - 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdHp - 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdHp - 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdHp - 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdHp - 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdHp - 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdHp - 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdHp - 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdHp - A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdHp - B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdHp - C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdHp - D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdHp - DATA TK_HgHp/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgHp - 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgHp - 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgHp - 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgHp - 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgHp - 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgHp - 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgHp - 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgHp - 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgHp - A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgHp - B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgHp - C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgHp - D 6.000000000000, 10*0.0D+00/ HgHp - DATA K_HgHp/ 40422 - 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgHp - 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgHp - 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgHp - 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgHp - 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgHp - 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgHp - 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgHp - 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgHp - 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgHp - A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgHp - B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgHp - C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgHp - D 1.68488180D+01, 10*0.0D+00/ HgHp - DATA TK_CHm/ 40422 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, CHm - 2 1.055799842731, 1.143074936755, 1.248149954484, 1.365124785692, CHm - 3 1.444150157943, 1.523775070026, 1.598399855427, 1.678224783930, CHm - 4 1.842300193841, 2.009450113790, 2.160274917637, 2.319674761953, CHm - 5 2.483549895004, 2.650199658706, 2.756324887957, 2.863949944739, CHm - 6 3.150574732362, 3.258274857725, 3.361149890685, 3.614749823450, CHm - 7 3.768525141461, 3.864149925082, 3.961674749678, 4.058024989602, CHm - 8 4.133674955969, 4.212374641702, 4.270625349723, 4.325349878536, CHm - 9 4.363325042589, 4.401274893545, 4.443949859341, 4.480549673380, CHm - A 4.570899877677, 4.640125316837, 4.710349992048, 4.796799774901, CHm - B 4.885025214138, 5.056050129414, 5.257524711850, 5.373425274002, CHm - C 5.491275042500, 5.610924859666, 5.738075104137, 5.906049958885, CHm - D 6.000000000000, 10*0.0D+00/ CHm - DATA K_CHm/ 40422 - 1 4.09946838D-05, 5.63569027D-02, 1.41943139D-01, 3.57354411D-01, CHm - 2 8.82546068D-01, 2.07494809D+00, 3.25617312D+00, 4.31232751D+00, CHm - 3 4.90396146D+00, 5.42011669D+00, 5.84309994D+00, 6.24126755D+00, CHm - 4 6.92127878D+00, 7.47374228D+00, 7.88841920D+00, 8.26677257D+00, CHm - 5 8.61105379D+00, 8.92907501D+00, 9.11918112D+00, 9.30352962D+00, CHm - 6 9.74636427D+00, 9.88916009D+00, 1.00115532D+01, 1.02662905D+01, CHm - 7 1.04018406D+01, 1.04789567D+01, 1.05519038D+01, 1.06220305D+01, CHm - 8 1.06798370D+01, 1.07488069D+01, 1.08135182D+01, 1.08953438D+01, CHm - 9 1.09702642D+01, 1.10635548D+01, 1.11913417D+01, 1.13180169D+01, CHm - A 1.16713205D+01, 1.19510828D+01, 1.22229108D+01, 1.25302512D+01, CHm - B 1.28101405D+01, 1.32656357D+01, 1.36932608D+01, 1.39052993D+01, CHm - C 1.41055961D+01, 1.42989725D+01, 1.44978547D+01, 1.47549079D+01, CHm - D 1.48971602D+01, 10*0.0D+00/ CHm - DATA TK_OHm/ 40422 - 1 1.000000000000, 1.003600071372, 1.009250206887, 1.023675058832, OHm - 2 1.060474963231, 1.155550110386, 1.266849927409, 1.394449961029, OHm - 3 1.481425056023, 1.570500180641, 1.658074788311, 1.752000051346, OHm - 4 1.840025148866, 1.935174954292, 2.028325018801, 2.123150304647, OHm - 5 2.265275300883, 2.405499829365, 2.579724972697, 2.753974901631, OHm - 6 2.882449705724, 2.999500085037, 3.258574920804, 3.380525022018, OHm - 7 3.491400071414, 3.683800165652, 3.834625107800, 3.943999867877, OHm - 8 4.040449891647, 4.136824923679, 4.222924929966, 4.308850163898, OHm - 9 4.342174797783, 4.378624827429, 4.415599869511, 4.450674946895, OHm - A 4.519425347456, 4.581550251780, 4.649474706560, 4.716599878528, OHm - B 4.792499538307, 4.870800075345, 5.023449873879, 5.130799984941, OHm - C 5.246225141622, 5.366375058873, 5.483749865661, 5.653674943662, OHm - D 5.810500346723, 5.929350162349, 6.000000000000, 8*0.0D+00/ OHm - DATA K_OHm/ 40422 - 1 8.64210911D-05, 6.47502944D-02, 1.65279810D-01, 4.16764648D-01, OHm - 2 1.02595680D+00, 2.40490873D+00, 3.71661719D+00, 4.90380889D+00, OHm - 3 5.56184290D+00, 6.13596960D+00, 6.62067875D+00, 7.06996605D+00, OHm - 4 7.43805032D+00, 7.79040261D+00, 8.09914999D+00, 8.38428775D+00, OHm - 5 8.76849128D+00, 9.10786443D+00, 9.48750623D+00, 9.83190007D+00, OHm - 6 1.00683842D+01, 1.02724951D+01, 1.06797484D+01, 1.08446485D+01, OHm - 7 1.09773801D+01, 1.11666345D+01, 1.12713868D+01, 1.13132475D+01, OHm - 8 1.13235372D+01, 1.13165798D+01, 1.13106212D+01, 1.13316101D+01, OHm - 9 1.13559356D+01, 1.13976879D+01, 1.14582918D+01, 1.15326705D+01, OHm - A 1.17164508D+01, 1.19061685D+01, 1.21168881D+01, 1.23151866D+01, OHm - B 1.25203548D+01, 1.27091004D+01, 1.30169874D+01, 1.31963895D+01, OHm - C 1.33667014D+01, 1.35294549D+01, 1.36820701D+01, 1.39017104D+01, OHm - D 1.41084887D+01, 1.42689698D+01, 1.43659153D+01, 8*0.0D+00/ OHm - DATA TK_SiHm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, SiHm - 2 1.055624837138, 1.142649926103, 1.247674937454, 1.365574794308, SiHm - 3 1.445550193506, 1.525600112620, 1.678074779395, 1.842750159030, SiHm - 4 2.010325174034, 2.133824983501, 2.263149936209, 2.393225080041, SiHm - 5 2.541499711022, 2.664949970742, 2.785249900548, 3.014100139850, SiHm - 6 3.170649969216, 3.306025131588, 3.438449846739, 3.559525307054, SiHm - 7 3.647749976582, 3.724600295832, 3.855549669794, 3.955800105152, SiHm - 8 4.056974969644, 4.134025030663, 4.213224781050, 4.270925301992, SiHm - 9 4.324699852805, 4.362900114764, 4.400999832532, 4.443549926183, SiHm - A 4.480074571988, 4.569599753629, 4.637674851007, 4.706925329481, SiHm - B 4.791249754741, 4.876624725092, 5.047049730273, 5.146250255337, SiHm - C 5.250424919457, 5.371150128811, 5.478074865425, 5.672024733643, SiHm - D 5.892925016559, 6.000000000000, 9*0.0D+00/ SiHm - DATA K_SiHm/ 40422 - 1 -4.56267032D-05, 5.38691936D-02, 1.36407647D-01, 3.43701647D-01, SiHm - 2 8.47980789D-01, 1.99379552D+00, 3.13362098D+00, 4.16368355D+00, SiHm - 3 4.74359925D+00, 5.24652260D+00, 6.03515003D+00, 6.70214138D+00, SiHm - 4 7.24498575D+00, 7.58336814D+00, 7.89715674D+00, 8.18152474D+00, SiHm - 5 8.47753075D+00, 8.70644500D+00, 8.91607228D+00, 9.27396538D+00, SiHm - 6 9.48121937D+00, 9.63542539D+00, 9.77170742D+00, 9.89311383D+00, SiHm - 7 9.98179232D+00, 1.00576265D+01, 1.01777093D+01, 1.02601160D+01, SiHm - 8 1.03390269D+01, 1.04008288D+01, 1.04724821D+01, 1.05377372D+01, SiHm - 9 1.06185402D+01, 1.06937508D+01, 1.07870900D+01, 1.09138740D+01, SiHm - A 1.10394892D+01, 1.13866601D+01, 1.16589926D+01, 1.19240236D+01, SiHm - B 1.22202320D+01, 1.24882404D+01, 1.29394478D+01, 1.31624247D+01, SiHm - C 1.33745045D+01, 1.36001668D+01, 1.37875978D+01, 1.41090428D+01, SiHm - D 1.44588116D+01, 1.46248862D+01, 9*0.0D+00/ SiHm - DATA TK_HSm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008500200339, 1.021725005086, HSm - 2 1.055549834740, 1.142349919610, 1.247649936558, 1.365549793829, HSm - 3 1.445475191637, 1.525175102625, 1.675600092890, 1.839675138836, HSm - 4 2.010175199691, 2.162725353401, 2.325274875819, 2.464575055851, HSm - 5 2.612425184659, 2.739799807058, 2.855999753650, 3.128574810489, HSm - 6 3.281600084419, 3.448325078256, 3.572400207129, 3.763099925812, HSm - 7 3.829000091176, 3.901374908766, 4.003299740565, 4.107099978755, HSm - 8 4.192150028993, 4.236700023168, 4.275249678216, 4.361049875245, HSm - 9 4.402125082128, 4.442875038980, 4.522649991633, 4.593324916262, HSm - A 4.673199814216, 4.751899690941, 4.829999945548, 4.908725052710, HSm - B 5.096425028882, 5.285725001887, 5.511549948211, 5.821950101956, HSm - C 5.929150120175, 6.000000000000, 13*0.0D+00/ HSm - DATA K_HSm/ 40422 - 1 -2.73814678D-05, 5.84219358D-02, 1.47465745D-01, 3.71733845D-01, HSm - 2 9.17704637D-01, 2.15452660D+00, 3.38809163D+00, 4.49606688D+00, HSm - 3 5.11751702D+00, 5.65313036D+00, 6.48325990D+00, 7.18871774D+00, HSm - 4 7.76947284D+00, 8.19984458D+00, 8.59810434D+00, 8.90800985D+00, HSm - 5 9.21631358D+00, 9.46857979D+00, 9.68805727D+00, 1.01508131D+01, HSm - 6 1.03688413D+01, 1.05678570D+01, 1.06899106D+01, 1.08317783D+01, HSm - 7 1.08660221D+01, 1.08942719D+01, 1.09204774D+01, 1.09412473D+01, HSm - 8 1.09665700D+01, 1.09886970D+01, 1.10167627D+01, 1.11290736D+01, HSm - 9 1.12166714D+01, 1.13277556D+01, 1.16021822D+01, 1.18788343D+01, HSm - A 1.21950594D+01, 1.24919126D+01, 1.27654138D+01, 1.30190572D+01, HSm - B 1.35451009D+01, 1.39897137D+01, 1.44465276D+01, 1.49990484D+01, HSm - C 1.51778350D+01, 1.52937414D+01, 13*0.0D+00/ HSm - DATA TK_CN/ 40422 + DATA TK_HeHp/ 61023 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeH+ + 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeH+ + 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeH+ + 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeH+ + 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeH+ + 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeH+ + 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeH+ + 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeH+ + 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeH+ + A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeH+ + B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeH+ + C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeH+ + D 6.000000000000, 10*0.0D+00/ HeH+ + DATA K_HeHp/ 61023 + 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeH+ + 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeH+ + 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeH+ + 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeH+ + 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeH+ + 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeH+ + 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeH+ + 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeH+ + 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeH+ + A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeH+ + B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeH+ + C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeH+ + D 1.44405103D+01, 10*0.0D+00/ HeH+ + DATA TK_BeHp/ 61023 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeH+ + 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeH+ + 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeH+ + 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeH+ + 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeH+ + 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeH+ + 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeH+ + 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeH+ + 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeH+ + A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeH+ + B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeH+ + C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeH+ + D 11*0.0D+00/ BeH+ + DATA K_BeHp/ 61023 + 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeH+ + 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeH+ + 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeH+ + 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeH+ + 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeH+ + 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeH+ + 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeH+ + 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeH+ + 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeH+ + A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeH+ + B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeH+ + C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeH+ + D 11*0.0D+00/ BeH+ + DATA TK_CHp/ 61023 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CH+ + 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CH+ + 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CH+ + 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CH+ + 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CH+ + 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CH+ + 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CH+ + 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CH+ + 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CH+ + A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CH+ + B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CH+ + C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CH+ + D 5.975800244732, 6.000000000000, 9*0.0D+00/ CH+ + DATA K_CHp/ 61023 + 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CH+ + 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CH+ + 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CH+ + 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CH+ + 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CH+ + 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CH+ + 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CH+ + 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CH+ + 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CH+ + A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CH+ + B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CH+ + C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CH+ + D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CH+ + DATA TK_NHp/ 61023 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NH+ + 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NH+ + 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NH+ + 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NH+ + 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NH+ + 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NH+ + 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NH+ + 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NH+ + 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NH+ + A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NH+ + B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NH+ + C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NH+ + D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NH+ + DATA K_NHp/ 61023 + 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NH+ + 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NH+ + 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NH+ + 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NH+ + 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NH+ + 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NH+ + 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NH+ + 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NH+ + 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NH+ + A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NH+ + B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NH+ + C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NH+ + D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NH+ + DATA TK_OHp/ 61023 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OH+ + 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OH+ + 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OH+ + 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OH+ + 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OH+ + 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OH+ + 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OH+ + 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OH+ + 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OH+ + A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OH+ + B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OH+ + C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OH+ + D 6.000000000000, 10*0.0D+00/ OH+ + DATA K_OHp/ 61023 + 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OH+ + 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OH+ + 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OH+ + 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OH+ + 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OH+ + 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OH+ + 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OH+ + 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OH+ + 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OH+ + A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OH+ + B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OH+ + C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OH+ + D 1.67412975D+01, 10*0.0D+00/ OH+ + DATA TK_HFp/ 61023 + 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HF+ + 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HF+ + 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HF+ + 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HF+ + 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HF+ + 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HF+ + 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HF+ + 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HF+ + 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HF+ + A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HF+ + B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HF+ + DATA K_HFp/ 61023 + 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HF+ + 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HF+ + 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HF+ + 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HF+ + 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HF+ + 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HF+ + 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HF+ + 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HF+ + 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HF+ + A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HF+ + B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HF+ + DATA TK_NeHp/ 61023 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeH+ + 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeH+ + 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeH+ + 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeH+ + 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeH+ + 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeH+ + 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeH+ + 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeH+ + 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeH+ + A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeH+ + B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeH+ + C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeH+ + D 6.000000000000, 10*0.0D+00/ NeH+ + DATA K_NeHp/ 61023 + 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeH+ + 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeH+ + 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeH+ + 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeH+ + 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeH+ + 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeH+ + 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeH+ + 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeH+ + 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeH+ + A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeH+ + B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeH+ + C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeH+ + D 1.57753715D+01, 10*0.0D+00/ NeH+ + DATA TK_MgHp/ 61023 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgH+ + 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgH+ + 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgH+ + 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgH+ + 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgH+ + 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgH+ + 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgH+ + 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgH+ + 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgH+ + A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgH+ + B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgH+ + C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgH+ + D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgH+ + DATA K_MgHp/ 61023 + 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgH+ + 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgH+ + 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgH+ + 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgH+ + 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgH+ + 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgH+ + 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgH+ + 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgH+ + 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgH+ + A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgH+ + B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgH+ + C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgH+ + D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgH+ + DATA TK_AlHp/ 61023 + 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlH+ + 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlH+ + 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlH+ + 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlH+ + 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlH+ + 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlH+ + 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlH+ + 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlH+ + 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlH+ + A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlH+ + B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlH+ + C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlH+ + DATA K_AlHp/ 61023 + 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlH+ + 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlH+ + 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlH+ + 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlH+ + 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlH+ + 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlH+ + 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlH+ + 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlH+ + 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlH+ + A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlH+ + B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlH+ + C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlH+ + DATA TK_SiHp/ 61023 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiH+ + 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiH+ + 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiH+ + 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiH+ + 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiH+ + 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiH+ + 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiH+ + 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiH+ + 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiH+ + A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiH+ + B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiH+ + C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiH+ + D 11*0.0D+00/ SiH+ + DATA K_SiHp/ 61023 + 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiH+ + 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiH+ + 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiH+ + 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiH+ + 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiH+ + 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiH+ + 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiH+ + 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiH+ + 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiH+ + A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiH+ + B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiH+ + C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiH+ + D 11*0.0D+00/ SiH+ + DATA TK_PHp/ 61023 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PH+ + 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PH+ + 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PH+ + 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PH+ + 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PH+ + 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PH+ + 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PH+ + 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PH+ + 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PH+ + A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PH+ + B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PH+ + C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PH+ + D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PH+ + E 6.000000000000, 6*0.0D+00/ PH+ + DATA K_PHp/ 61023 + 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PH+ + 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PH+ + 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PH+ + 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PH+ + 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PH+ + 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PH+ + 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PH+ + 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PH+ + 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PH+ + A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PH+ + B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PH+ + C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PH+ + D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PH+ + E 1.59553023D+01, 6*0.0D+00/ PH+ + DATA TK_SHp/ 61023 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SH+ + 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SH+ + 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SH+ + 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SH+ + 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SH+ + 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SH+ + 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SH+ + 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SH+ + 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SH+ + A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SH+ + B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SH+ + C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SH+ + D 5.946249960115, 6.000000000000, 9*0.0D+00/ SH+ + DATA K_SHp/ 61023 + 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SH+ + 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SH+ + 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SH+ + 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SH+ + 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SH+ + 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SH+ + 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SH+ + 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SH+ + 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SH+ + A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SH+ + B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SH+ + C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SH+ + D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SH+ + DATA TK_HClp/ 61023 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HCl+ + 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HCl+ + 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HCl+ + 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HCl+ + 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HCl+ + 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HCl+ + 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HCl+ + 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HCl+ + 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HCl+ + A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HCl+ + B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HCl+ + C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HCl+ + DATA K_HClp/ 61023 + 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HCl+ + 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HCl+ + 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HCl+ + 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HCl+ + 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HCl+ + 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HCl+ + 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HCl+ + 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HCl+ + 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HCl+ + A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HCl+ + B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HCl+ + C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HCl+ + DATA TK_ZnHp/ 61023 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnH+ + 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnH+ + 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnH+ + 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnH+ + 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnH+ + 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnH+ + 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnH+ + 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnH+ + 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnH+ + A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnH+ + B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnH+ + C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnH+ + D 6.000000000000, 10*0.0D+00/ ZnH+ + DATA K_ZnHp/ 61023 + 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnH+ + 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnH+ + 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnH+ + 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnH+ + 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnH+ + 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnH+ + 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnH+ + 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnH+ + 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnH+ + A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnH+ + B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnH+ + C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnH+ + D 1.65183002D+01, 10*0.0D+00/ ZnH+ + DATA TK_HBrp/ 61023 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBr+ + 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBr+ + 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBr+ + 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBr+ + 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBr+ + 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBr+ + 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBr+ + 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBr+ + 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBr+ + A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBr+ + B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBr+ + C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBr+ + DATA K_HBrp/ 61023 + 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBr+ + 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBr+ + 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBr+ + 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBr+ + 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBr+ + 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBr+ + 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBr+ + 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBr+ + 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBr+ + A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBr+ + B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBr+ + C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBr+ + DATA TK_CdHp/ 61023 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdH+ + 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdH+ + 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdH+ + 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdH+ + 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdH+ + 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdH+ + 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdH+ + 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdH+ + 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdH+ + A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdH+ + B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdH+ + C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdH+ + D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdH+ + DATA K_CdHp/ 61023 + 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdH+ + 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdH+ + 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdH+ + 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdH+ + 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdH+ + 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdH+ + 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdH+ + 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdH+ + 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdH+ + A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdH+ + B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdH+ + C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdH+ + D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdH+ + DATA TK_HgHp/ 61023 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgH+ + 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgH+ + 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgH+ + 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgH+ + 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgH+ + 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgH+ + 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgH+ + 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgH+ + 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgH+ + A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgH+ + B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgH+ + C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgH+ + D 6.000000000000, 10*0.0D+00/ HgH+ + DATA K_HgHp/ 61023 + 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgH+ + 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgH+ + 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgH+ + 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgH+ + 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgH+ + 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgH+ + 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgH+ + 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgH+ + 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgH+ + A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgH+ + B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgH+ + C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgH+ + D 1.68488180D+01, 10*0.0D+00/ HgH+ + DATA TK_CHm/ 61023 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, CH- + 2 1.054249799763, 1.138974850019, 1.241074775836, 1.355475037191, CH- + 3 1.433674903842, 1.511699955834, 1.660499849896, 1.819975191921, CH- + 4 1.987900110105, 2.146300227407, 2.311375199739, 2.472899948632, CH- + 5 2.662625355256, 2.818674925940, 2.974200213372, 3.204924938832, CH- + 6 3.317900034851, 3.426499949288, 3.695974916934, 3.783325125972, CH- + 7 3.875174959482, 3.975800254508, 4.063899766289, 4.139675272450, CH- + 8 4.214825135064, 4.319274827385, 4.366425075427, 4.412550373052, CH- + 9 4.460025045891, 4.521475203702, 4.568274975851, 4.606424851950, CH- + A 4.646950117537, 4.729024693813, 4.802749827573, 4.876499746658, CH- + B 5.036925267099, 5.149124758609, 5.281875123545, 5.402450141207, CH- + C 5.525849814017, 5.718299910477, 5.880200068654, 5.953275209799, CH- + D 6.000000000000, 10*0.0D+00/ CH- + DATA K_CHm/ 61023 + 1 1.00909388D-04, 7.15997236D-02, 1.79687494D-01, 4.52923051D-01, CH- + 2 1.12560991D+00, 2.69033994D+00, 4.31217554D+00, 5.85314405D+00, CH- + 3 6.77027087D+00, 7.59391178D+00, 8.95782080D+00, 1.01863622D+01, CH- + 4 1.12918445D+01, 1.22093073D+01, 1.30748964D+01, 1.38593566D+01, CH- + 5 1.47268548D+01, 1.54095181D+01, 1.60665704D+01, 1.69920499D+01, CH- + 6 1.74189709D+01, 1.78109414D+01, 1.87054696D+01, 1.89730461D+01, CH- + 7 1.92445319D+01, 1.95356748D+01, 1.97934122D+01, 2.00269605D+01, CH- + 8 2.02861003D+01, 2.07517968D+01, 2.10278551D+01, 2.13450226D+01, CH- + 9 2.17154408D+01, 2.22403141D+01, 2.26554361D+01, 2.29939195D+01, CH- + A 2.33478427D+01, 2.40337927D+01, 2.46071287D+01, 2.51391390D+01, CH- + B 2.61686255D+01, 2.68042747D+01, 2.74908214D+01, 2.80700450D+01, CH- + C 2.86326153D+01, 2.94706403D+01, 3.01528282D+01, 3.04563707D+01, CH- + D 3.06493877D+01, 10*0.0D+00/ CH- + DATA TK_OHm/ 61023 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, OH- + 2 1.054274800343, 1.139524864384, 1.238025088875, 1.353499993599, OH- + 3 1.430824836447, 1.510175199358, 1.586525074183, 1.669325053474, OH- + 4 1.746674932072, 1.830874941935, 1.911674890985, 1.993849866508, OH- + 5 2.152375136817, 2.312849950586, 2.502324619319, 2.695499794116, OH- + 6 2.850400314656, 2.993375165750, 3.243925056328, 3.365324818990, OH- + 7 3.475600283223, 3.683950199210, 3.840825005602, 3.945624818355, OH- + 8 4.039125115094, 4.131949798302, 4.210974877620, 4.250724888963, OH- + 9 4.287700337611, 4.329300039992, 4.372600398600, 4.413375236849, OH- + A 4.453700141208, 4.492925233085, 4.530149762977, 4.598400038848, OH- + B 4.673974983289, 4.747700382450, 4.827225266306, 4.910499955206, OH- + C 5.053349948568, 5.179775263595, 5.305700191443, 5.441499886537, OH- + D 5.564049732859, 5.750924832000, 5.920649975444, 6.000000000000, OH- + E 7*0.0D+00/ OH- + DATA K_OHm/ 61023 + 1 -1.64536964D-05, 7.82853489D-02, 1.96592524D-01, 4.95881838D-01, OH- + 2 1.22900887D+00, 2.92984092D+00, 4.59905643D+00, 6.22952414D+00, OH- + 3 7.16317301D+00, 8.01478365D+00, 8.74960917D+00, 9.46917622D+00, OH- + 4 1.00815787D+01, 1.06948598D+01, 1.12409945D+01, 1.17620470D+01, OH- + 5 1.26915513D+01, 1.35558769D+01, 1.45031040D+01, 1.54081198D+01, OH- + 6 1.61010245D+01, 1.67197500D+01, 1.77539564D+01, 1.82275062D+01, OH- + 7 1.86401265D+01, 1.93736175D+01, 1.98821558D+01, 2.01931034D+01, OH- + 8 2.04490223D+01, 2.06903102D+01, 2.09000577D+01, 2.10154229D+01, OH- + 9 2.11353470D+01, 2.12931875D+01, 2.14939757D+01, 2.17252165D+01, OH- + A 2.19961375D+01, 2.22951972D+01, 2.26029146D+01, 2.31969737D+01, OH- + B 2.38541378D+01, 2.44630300D+01, 2.50709664D+01, 2.56521219D+01, OH- + C 2.65327808D+01, 2.72159124D+01, 2.78331772D+01, 2.84520739D+01, OH- + D 2.89842017D+01, 2.97679764D+01, 3.04640924D+01, 3.07866629D+01, OH- + E 7*0.0D+00/ OH- + DATA TK_SiHm/ 61023 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, SiH- + 2 1.051549917630, 1.131600152433, 1.233700101910, 1.351449949104, SiH- + 3 1.426999847041, 1.507550164124, 1.586075067404, 1.666524994470, SiH- + 4 1.778300170963, 1.888199814749, 1.991149800302, 2.094175094450, SiH- + 5 2.276024845818, 2.472899948632, 2.685125386593, 2.874625069764, SiH- + 6 3.061100246114, 3.189349676340, 3.305400239517, 3.547224708402, SiH- + 7 3.672499634459, 3.775324690595, 3.856924957741, 3.948625036219, SiH- + 8 4.023124952059, 4.122150331730, 4.185850284900, 4.283275145691, SiH- + 9 4.384050023973, 4.419800020288, 4.456250196608, 4.505300058903, SiH- + A 4.558525092354, 4.613575020575, 4.670400018444, 4.744774916255, SiH- + B 4.820299752102, 4.984524725317, 5.083575280724, 5.202825308899, SiH- + C 5.319624760445, 5.439924577212, 5.553775044653, 5.669499963935, SiH- + D 5.886474980561, 5.954649989731, 6.000000000000, 8*0.0D+00/ SiH- + DATA K_SiHm/ 61023 + 1 -4.03677664D-05, 6.42664262D-02, 1.59262313D-01, 4.02203447D-01, SiH- + 2 9.98878565D-01, 2.37743717D+00, 3.88198318D+00, 5.34051261D+00, SiH- + 3 6.15598551D+00, 6.94537177D+00, 7.65121075D+00, 8.32174926D+00, SiH- + 4 9.18224682D+00, 9.96346498D+00, 1.06480903D+01, 1.12945870D+01, SiH- + 5 1.23542950D+01, 1.34015398D+01, 1.44378897D+01, 1.52970919D+01, SiH- + 6 1.60835544D+01, 1.65887486D+01, 1.70205857D+01, 1.78501494D+01, SiH- + 7 1.82477401D+01, 1.85593269D+01, 1.87988052D+01, 1.90666211D+01, SiH- + 8 1.92968694D+01, 1.96640650D+01, 1.99655262D+01, 2.05376589D+01, SiH- + 9 2.12519615D+01, 2.15335161D+01, 2.18335117D+01, 2.22511711D+01, SiH- + A 2.27103595D+01, 2.31784134D+01, 2.36443046D+01, 2.42196103D+01, SiH- + B 2.47616611D+01, 2.58084429D+01, 2.63692326D+01, 2.69926885D+01, SiH- + C 2.75628840D+01, 2.81203789D+01, 2.86281880D+01, 2.91302899D+01, SiH- + D 3.00463617D+01, 3.03294909D+01, 3.05169113D+01, 8*0.0D+00/ SiH- + DATA TK_HSm/ 61023 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, HS- + 2 1.051025005202, 1.130750136114, 1.225999917484, 1.334350033047, HS- + 3 1.406399962759, 1.478774982682, 1.615774806503, 1.765049870470, HS- + 4 1.922075125401, 2.080450028812, 2.250374940828, 2.396600181965, HS- + 5 2.546999749245, 2.688974756389, 2.821099925366, 3.105224581909, HS- + 6 3.259975215176, 3.403774949026, 3.609524736724, 3.762974899121, HS- + 7 3.871625229136, 3.962149665437, 4.052724808847, 4.134900217397, HS- + 8 4.213524847428, 4.262874882831, 4.312599977547, 4.360224700317, HS- + 9 4.406099969373, 4.454275045462, 4.517149977554, 4.562799964702, HS- + A 4.601275175607, 4.641225131427, 4.723049973312, 4.798799931236, HS- + B 4.873275304321, 5.048299831182, 5.147924973443, 5.255200085603, HS- + C 5.378824873641, 5.492600292926, 5.644950440639, 5.813649809468, HS- + D 5.925775057022, 5.971125074264, 6.000000000000, 8*0.0D+00/ HS- + DATA K_HSm/ 61023 + 1 -8.25434095D-05, 7.30345193D-02, 1.80732986D-01, 4.56176430D-01, HS- + 2 1.13192723D+00, 2.69805273D+00, 4.29680548D+00, 5.82578412D+00, HS- + 3 6.70476622D+00, 7.49668945D+00, 8.79406571D+00, 9.97873613D+00, HS- + 4 1.10416199D+01, 1.19819374D+01, 1.28946790D+01, 1.36306342D+01, HS- + 5 1.43573590D+01, 1.50220399D+01, 1.56232913D+01, 1.68497989D+01, HS- + 6 1.74706234D+01, 1.80154573D+01, 1.87469672D+01, 1.92581025D+01, HS- + 7 1.95989259D+01, 1.98693954D+01, 2.01342650D+01, 2.03834639D+01, HS- + 8 2.06548362D+01, 2.08595019D+01, 2.11072618D+01, 2.13930874D+01, HS- + 9 2.17162175D+01, 2.21007709D+01, 2.26505989D+01, 2.30654652D+01, HS- + A 2.34157234D+01, 2.37744827D+01, 2.44807908D+01, 2.50925855D+01, HS- + B 2.56535878D+01, 2.68318672D+01, 2.74305594D+01, 2.80301208D+01, HS- + C 2.86753532D+01, 2.92357629D+01, 2.99488936D+01, 3.07028547D+01, HS- + D 3.11891880D+01, 3.13833039D+01, 3.15062301D+01, 8*0.0D+00/ HS- + DATA TK_CN/ 61023 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021875007743, CN 2 1.055899845927, 1.143149938635, 1.245849897074, 1.368849858007, CN 3 1.521825020413, 1.686774967158, 1.852624942033, 2.023549852216, CN @@ -9155,7 +9241,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.821324981472, 4.894725408563, 5.056750005252, 5.166799660560, CN B 5.288175270876, 5.399349726143, 5.513975127665, 5.704749971308, CN C 5.855924727616, 5.945174730311, 6.000000000000, 12*0.0D+00/ CN - DATA K_CN/ 40422 + DATA K_CN/ 61023 1 -4.35168054D-05, 6.09513054D-02, 1.53690779D-01, 3.88212218D-01, CN 2 9.60261826D-01, 2.26807906D+00, 3.55886330D+00, 4.82212134D+00, CN 3 6.06082554D+00, 7.08712459D+00, 7.88393348D+00, 8.53015682D+00, CN @@ -9168,7 +9254,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.41002227D+01, 1.43834197D+01, 1.49198159D+01, 1.52277206D+01, CN B 1.55277658D+01, 1.57749572D+01, 1.60091189D+01, 1.63659597D+01, CN C 1.66289576D+01, 1.67786103D+01, 1.68689447D+01, 12*0.0D+00/ CN - DATA TK_CO/ 40422 + DATA TK_CO/ 61023 1 1.000000000000, 1.003550070088, 1.009100205577, 1.023250044358, CO 2 1.059424939712, 1.152300153203, 1.262399835279, 1.391099887759, CO 3 1.471849829556, 1.553424793174, 1.643324950437, 1.739149921332, CO @@ -9182,7 +9268,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.689349701389, 4.762349823286, 4.845450186189, 4.930225283852, CO C 5.099225207454, 5.295524997221, 5.529124875607, 5.822400193443, CO D 5.929525199251, 6.000000000000, 9*0.0D+00/ CO - DATA K_CO/ 40422 + DATA K_CO/ 61023 1 -1.38074308D-04, 6.76218783D-02, 1.72601233D-01, 4.35110677D-01, CO 2 1.07407600D+00, 2.52441013D+00, 3.94646388D+00, 5.28640833D+00, CO 3 5.98500861D+00, 6.59943003D+00, 7.18700295D+00, 7.72772476D+00, CO @@ -9196,7 +9282,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.38733311D+01, 1.41813481D+01, 1.45036421D+01, 1.48003569D+01, CO C 1.53074653D+01, 1.57905349D+01, 1.62711375D+01, 1.67944189D+01, CO D 1.69729490D+01, 1.70880208D+01, 9*0.0D+00/ CO - DATA TK_CF/ 40422 + DATA TK_CF/ 61023 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CF 2 1.054549806722, 1.139674868302, 1.239574824259, 1.358950119179, CF 3 1.504950123316, 1.662724925522, 1.825974837580, 1.994799890332, CF @@ -9210,7 +9296,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.106574874670, 5.282125176081, 5.503874873582, 5.655449820273, CF C 5.825874990256, 5.930350242459, 5.972874918654, 6.000000000000, CF D 11*0.0D+00/ CF - DATA K_CF/ 40422 + DATA K_CF/ 61023 1 -3.56314295D-05, 5.69683130D-02, 1.43492115D-01, 3.62373681D-01, CF 2 8.97167689D-01, 2.12436640D+00, 3.33951490D+00, 4.53523031D+00, CF 3 5.70133115D+00, 6.68311620D+00, 7.47463147D+00, 8.12133596D+00, CF @@ -9224,7 +9310,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50320405D+01, 1.55858172D+01, 1.61524388D+01, 1.64826070D+01, CF C 1.68173759D+01, 1.70089759D+01, 1.70846717D+01, 1.71323538D+01, CF D 11*0.0D+00/ CF - DATA TK_SiC/ 40422 + DATA TK_SiC/ 61023 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022300015272, SiC 2 1.056999881087, 1.146525019356, 1.245974899658, 1.367299827334, SiC 3 1.468325061822, 1.571525195335, 1.680424845788, 1.795725086985, SiC @@ -9237,7 +9323,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 5.069749734183, 5.201900231515, 5.334825073299, 5.469550161383, SiC B 5.680075300316, 5.843474933734, 5.940449676178, 6.000000000000, SiC C 15*0.0D+00/ SiC - DATA K_SiC/ 40422 + DATA K_SiC/ 61023 1 -6.48840532D-05, 5.45598438D-02, 1.38381468D-01, 3.49253900D-01, SiC 2 8.64323849D-01, 2.04989983D+00, 3.16252162D+00, 4.29074769D+00, SiC 3 5.08214055D+00, 5.78471888D+00, 6.43521566D+00, 7.04240091D+00, SiC @@ -9250,7 +9336,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.57134774D+01, 1.60610784D+01, 1.63700372D+01, 1.66530034D+01, SiC B 1.70534723D+01, 1.73408375D+01, 1.75047499D+01, 1.76035090D+01, SiC C 15*0.0D+00/ SiC - DATA TK_CP/ 40422 + DATA TK_CP/ 61023 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CP 2 1.054324801503, 1.139074852631, 1.238549999247, 1.358000102668, CP 3 1.505725135606, 1.666349990798, 1.830274922098, 1.997449944304, CP @@ -9264,7 +9350,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.018175061519, 5.214400012461, 5.470125230993, 5.635150210880, CP C 5.818549951480, 5.927074842403, 5.971649984224, 6.000000000000, CP D 11*0.0D+00/ CP - DATA K_CP/ 40422 + DATA K_CP/ 61023 1 1.06242097D-04, 5.83385284D-02, 1.46287781D-01, 3.68594446D-01, CP 2 9.12833664D-01, 2.16074418D+00, 3.39627418D+00, 4.61690331D+00, CP 3 5.81706239D+00, 6.82839427D+00, 7.62913560D+00, 8.27336421D+00, CP @@ -9278,7 +9364,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50115394D+01, 1.56004553D+01, 1.62192336D+01, 1.65591118D+01, CP C 1.69019357D+01, 1.70927587D+01, 1.71691739D+01, 1.72172624D+01, CP D 11*0.0D+00/ CP - DATA TK_CS/ 40422 + DATA TK_CS/ 61023 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, CS 2 1.057974907591, 1.148450062567, 1.255550129392, 1.381850159020, CS 3 1.533649830426, 1.696400218645, 1.867999847544, 2.048349833266, CS @@ -9291,7 +9377,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.685250391948, 4.780199776735, 4.877399591380, 5.071800078827, CS B 5.286350138398, 5.508399883362, 5.660224898589, 5.829225056323, CS C 5.931325083797, 6.000000000000, 13*0.0D+00/ CS - DATA K_CS/ 40422 + DATA K_CS/ 61023 1 -6.17515552D-05, 6.45614794D-02, 1.64103566D-01, 4.13746220D-01, CS 2 1.02258825D+00, 2.40721549D+00, 3.77082917D+00, 5.07462801D+00, CS 3 6.30626562D+00, 7.32240843D+00, 8.14696887D+00, 8.82321542D+00, CS @@ -9304,7 +9390,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.33412080D+01, 1.37511507D+01, 1.41286824D+01, 1.47668275D+01, CS B 1.53312233D+01, 1.58137280D+01, 1.61058715D+01, 1.64079467D+01, CS C 1.65821432D+01, 1.66966692D+01, 13*0.0D+00/ CS - DATA TK_CCl/ 40422 + DATA TK_CCl/ 61023 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, CCl 2 1.052474763338, 1.134375218385, 1.229650005349, 1.345149780763, CCl 3 1.488749991510, 1.646975013541, 1.806199871695, 1.951799836058, CCl @@ -9318,7 +9404,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.837099680865, 5.022000115257, 5.129450004535, 5.237925112167, CCl C 5.366074996452, 5.480899722071, 5.635200202111, 5.806500058290, CCl D 5.923174800481, 5.970100250058, 6.000000000000, 8*0.0D+00/ CCl - DATA K_CCl/ 40422 + DATA K_CCl/ 61023 1 9.36274801D-05, 5.66954393D-02, 1.40711456D-01, 3.54314082D-01, CCl 2 8.78472820D-01, 2.08522847D+00, 3.27671777D+00, 4.47298402D+00, CCl 3 5.66219406D+00, 6.68069499D+00, 7.47610437D+00, 8.05435789D+00, CCl @@ -9332,7 +9418,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.47541938D+01, 1.55308234D+01, 1.59007895D+01, 1.62286400D+01, CCl C 1.65700350D+01, 1.68434490D+01, 1.71750103D+01, 1.75085337D+01, CCl D 1.77208786D+01, 1.78036760D+01, 1.78557618D+01, 8*0.0D+00/ CCl - DATA TK_CSe/ 40422 + DATA TK_CSe/ 61023 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, CSe 2 1.057249889077, 1.146575020483, 1.252325062462, 1.377100051677, CSe 3 1.526950144369, 1.689750062792, 1.856725047653, 2.027900092912, CSe @@ -9345,7 +9431,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.762099865934, 4.850050373058, 5.027625124676, 5.240774927883, CSe B 5.372075335287, 5.490374845593, 5.641100161202, 5.805150282206, CSe C 5.922924747811, 6.000000000000, 13*0.0D+00/ CSe - DATA K_CSe/ 40422 + DATA K_CSe/ 61023 1 1.15538043D-04, 6.39652087D-02, 1.61662816D-01, 4.07043279D-01, CSe 2 1.00583352D+00, 2.36980655D+00, 3.71644898D+00, 5.00809846D+00, CSe 3 6.23097372D+00, 7.25489580D+00, 8.06533203D+00, 8.71749071D+00, CSe @@ -9358,7 +9444,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.41127109D+01, 1.44417698D+01, 1.50067314D+01, 1.55553802D+01, CSe B 1.58455734D+01, 1.60853633D+01, 1.63691740D+01, 1.66584622D+01, CSe C 1.68572582D+01, 1.69843553D+01, 13*0.0D+00/ CSe - DATA TK_CBr/ 40422 + DATA TK_CBr/ 61023 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, CBr 2 1.053199775406, 1.136250023053, 1.233150094532, 1.349399902010, CBr 3 1.491124801635, 1.646225003625, 1.806849891228, 1.969149937819, CBr @@ -9372,7 +9458,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.812824950739, 4.989949784924, 5.113575010421, 5.237425169709, CBr C 5.355874720257, 5.477999878576, 5.682299917988, 5.844025056444, CBr D 5.940724734240, 6.000000000000, 9*0.0D+00/ CBr - DATA K_CBr/ 40422 + DATA K_CBr/ 61023 1 -4.97172198D-05, 5.44108896D-02, 1.35871820D-01, 3.43056283D-01, CBr 2 8.50012737D-01, 2.01768615D+00, 3.17354973D+00, 4.32287043D+00, CBr 3 5.44864602D+00, 6.41532742D+00, 7.19914409D+00, 7.82816145D+00, CBr @@ -9386,33 +9472,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.44239249D+01, 1.51171924D+01, 1.55103175D+01, 1.58507154D+01, CBr C 1.61390693D+01, 1.64080347D+01, 1.68127481D+01, 1.71058209D+01, CBr D 1.72731215D+01, 1.73733972D+01, 9*0.0D+00/ CBr - DATA TK_RhC/ 40422 - 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022475018373, RhC - 2 1.057449895470, 1.147075031746, 1.253675092260, 1.379550091943, RhC - 3 1.531899906723, 1.695400194269, 1.857625070584, 2.031575067376, RhC - 4 2.197650192370, 2.361099880946, 2.502349615423, 2.647275067518, RhC - 5 2.889000138510, 3.018425118035, 3.171524827218, 3.319349802226, RhC - 6 3.469450133667, 3.660925049940, 3.754099918956, 3.851600099781, RhC - 7 3.928024897471, 4.004900078984, 4.075474896115, 4.142899998558, RhC - 8 4.259175046928, 4.312275031264, 4.364249885502, 4.415499886021, RhC - 9 4.478849744702, 4.537775342750, 4.625974829101, 4.713824910097, RhC - A 4.796974744524, 4.879400001116, 5.064124725125, 5.261824927988, RhC - B 5.467799809905, 5.634975231635, 5.825549923262, 5.929800257240, RhC + DATA TK_RhC/ 61023 + 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022500018815, RhC + 2 1.057549898176, 1.147350037941, 1.254125102472, 1.380250107068, RhC + 3 1.533174819460, 1.697100235708, 1.859625126080, 2.033875038851, RhC + 4 2.199699841232, 2.362000073447, 2.502649622747, 2.648749821887, RhC + 5 2.892174993381, 3.022050129096, 3.174225031981, 3.321725065748, RhC + 6 3.472999943461, 3.664749983757, 3.758649946382, 3.855774716912, RhC + 7 3.932724925827, 4.009800195218, 4.079674988240, 4.146600183928, RhC + 8 4.261175020853, 4.314149716261, 4.365749925131, 4.416499720920, RhC + 9 4.478774757010, 4.538850168368, 4.627349615763, 4.715150136884, RhC + A 4.798374840403, 4.881699825569, 5.066474902202, 5.262374833181, RhC + B 5.467224795382, 5.634950226082, 5.825925000563, 5.929900278327, RhC C 6.000000000000, 14*0.0D+00/ RhC - DATA K_RhC/ 40422 - 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10235475D-01, RhC - 2 1.01402477D+00, 2.38837626D+00, 3.74993634D+00, 5.05439727D+00, RhC - 3 6.29503409D+00, 7.31834355D+00, 8.10425830D+00, 8.76690204D+00, RhC - 4 9.27790258D+00, 9.70002343D+00, 1.00171810D+01, 1.03054742D+01, RhC - 5 1.07210322D+01, 1.09219043D+01, 1.11503544D+01, 1.13643176D+01, RhC - 6 1.15705521D+01, 1.18028696D+01, 1.18993988D+01, 1.19891889D+01, RhC - 7 1.20540181D+01, 1.21185291D+01, 1.21823885D+01, 1.22541996D+01, RhC - 8 1.24328979D+01, 1.25531609D+01, 1.27003284D+01, 1.28717718D+01, RhC - 9 1.31092252D+01, 1.33421509D+01, 1.36899185D+01, 1.40191308D+01, RhC - A 1.43089336D+01, 1.45748340D+01, 1.51017208D+01, 1.55806475D+01, RhC - B 1.60120352D+01, 1.63269415D+01, 1.66603683D+01, 1.68347804D+01, RhC - C 1.69498795D+01, 14*0.0D+00/ RhC - DATA TK_IrC/ 40422 + DATA K_RhC/ 61023 + 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10681919D-01, RhC + 2 1.01569314D+00, 2.39224516D+00, 3.75514068D+00, 5.06087288D+00, RhC + 3 6.30412290D+00, 7.32763259D+00, 8.11281455D+00, 8.77468777D+00, RhC + 4 9.28363395D+00, 9.70217187D+00, 1.00178145D+01, 1.03082358D+01, RhC + 5 1.07260885D+01, 1.09274044D+01, 1.11543231D+01, 1.13676883D+01, RhC + 6 1.15752216D+01, 1.18070547D+01, 1.19038228D+01, 1.19927682D+01, RhC + 7 1.20576914D+01, 1.21219522D+01, 1.21845617D+01, 1.22548654D+01, RhC + 8 1.24281359D+01, 1.25462758D+01, 1.26903034D+01, 1.28576337D+01, RhC + 9 1.30876388D+01, 1.33218796D+01, 1.36663790D+01, 1.39914353D+01, RhC + A 1.42782496D+01, 1.45441719D+01, 1.50661212D+01, 1.55374079D+01, RhC + B 1.59646516D+01, 1.62796999D+01, 1.66130987D+01, 1.67867670D+01, RhC + C 1.69015506D+01, 14*0.0D+00/ RhC + DATA TK_IrC/ 61023 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, IrC 2 1.057249889077, 1.146550019919, 1.252775071837, 1.377850065467, IrC 3 1.528425185090, 1.689225044237, 1.847224847649, 2.024449702674, IrC @@ -9425,7 +9511,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.724500283708, 4.874775044437, 5.067225064250, 5.414250096329, IrC B 5.649224736457, 5.826675155165, 5.934300264212, 6.000000000000, IrC C 15*0.0D+00/ IrC - DATA K_IrC/ 40422 + DATA K_IrC/ 61023 1 7.24630486D-05, 6.16443776D-02, 1.55862362D-01, 3.92533702D-01, IrC 2 9.70265170D-01, 2.28711050D+00, 3.59492255D+00, 4.84831559D+00, IrC 3 6.03975270D+00, 7.02408052D+00, 7.77872284D+00, 8.44648101D+00, IrC @@ -9438,7 +9524,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.38275455D+01, 1.43326040D+01, 1.48875176D+01, 1.56948525D+01, IrC B 1.61474080D+01, 1.64590787D+01, 1.66397797D+01, 1.67477898D+01, IrC C 15*0.0D+00/ IrC - DATA TK_PtC/ 40422 + DATA TK_PtC/ 61023 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, PtC 2 1.057949907037, 1.148350060330, 1.256025135494, 1.383550197158, PtC 3 1.539574960508, 1.708725009891, 1.880700148560, 2.047974750299, PtC @@ -9451,7 +9537,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.698650035649, 4.794049878715, 4.892950012122, 5.086374799490, PtC B 5.439174710582, 5.654874743883, 5.822650189541, 5.933200037109, PtC C 6.000000000000, 14*0.0D+00/ PtC - DATA K_PtC/ 40422 + DATA K_PtC/ 61023 1 8.73032691D-05, 6.57094250D-02, 1.66787855D-01, 4.20271059D-01, PtC 2 1.03797684D+00, 2.44222987D+00, 3.83228299D+00, 5.16394811D+00, PtC 3 6.43753285D+00, 7.49007542D+00, 8.30899391D+00, 8.93465485D+00, PtC @@ -9464,143 +9550,149 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.37173401D+01, 1.40526690D+01, 1.43727219D+01, 1.49242152D+01, PtC B 1.57350217D+01, 1.61481412D+01, 1.64434610D+01, 1.66296378D+01, PtC C 1.67397038D+01, 14*0.0D+00/ PtC - DATA TK_CNp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CNp - 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CNp - 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CNp - 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CNp - 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CNp - 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CNp - 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CNp - 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CNp - 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CNp - A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CNp - B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CNp - C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CNp - D 6.000000000000, 10*0.0D+00/ CNp - DATA K_CNp/ 40422 - 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CNp - 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CNp - 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CNp - 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CNp - 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CNp - 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CNp - 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CNp - 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CNp - 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CNp - A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CNp - B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CNp - C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CNp - D 1.74537982D+01, 10*0.0D+00/ CNp - DATA TK_COp/ 40422 - 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, COp - 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, COp - 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, COp - 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, COp - 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, COp - 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, COp - 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, COp - 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, COp - 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, COp - A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, COp - B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, COp - C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, COp - D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, COp - E 5.974225207412, 6.000000000000, 5*0.0D+00/ COp - DATA K_COp/ 40422 - 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, COp - 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, COp - 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, COp - 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, COp - 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, COp - 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, COp - 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, COp - 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, COp - 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, COp - A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, COp - B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, COp - C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, COp - D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, COp - E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ COp - DATA TK_CNm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, CNm - 2 1.055249825152, 1.141674907311, 1.245499889840, 1.362575168480, CNm - 3 1.442400112602, 1.522225032245, 1.595624797854, 1.674250181482, CNm - 4 1.835175061876, 2.000849857845, 2.137449808250, 2.281350027492, CNm - 5 2.420050084664, 2.571074930906, 2.696324977552, 2.808350068618, CNm - 6 2.968224886302, 3.105374615113, 3.242475295454, 3.365149781294, CNm - 7 3.559400281217, 3.676649900747, 3.816224838986, 3.939474689430, CNm - 8 4.067825051273, 4.164700012804, 4.210100025069, 4.254625052016, CNm - 9 4.337524628646, 4.410624986234, 4.488550017414, 4.540274931626, CNm - A 4.596974924245, 4.676075019073, 4.752324621302, 4.882774738768, CNm - B 5.001649728227, 5.130849975979, 5.378999910654, 5.730524663223, CNm - C 5.892925016559, 5.958200348586, 6.000000000000, 12*0.0D+00/ CNm - DATA K_CNm/ 40422 - 1 9.95657902D-05, 6.48271758D-02, 1.62956451D-01, 4.09914728D-01, CNm - 2 1.01105257D+00, 2.37513742D+00, 3.72299240D+00, 4.94165569D+00, CNm - 3 5.62739715D+00, 6.21810089D+00, 6.69114043D+00, 7.13548677D+00, CNm - 4 7.88611670D+00, 8.49469523D+00, 8.90879173D+00, 9.28424269D+00, CNm - 5 9.60332242D+00, 9.91632281D+00, 1.01552948D+01, 1.03553278D+01, CNm - 6 1.06175849D+01, 1.08183564D+01, 1.09956204D+01, 1.11364806D+01, CNm - 7 1.13418001D+01, 1.14700210D+01, 1.16402030D+01, 1.18104660D+01, CNm - 8 1.20034091D+01, 1.21520242D+01, 1.22218436D+01, 1.22921232D+01, CNm - 9 1.24395703D+01, 1.26069169D+01, 1.28344555D+01, 1.30062679D+01, CNm - A 1.32027022D+01, 1.34755361D+01, 1.37270040D+01, 1.41225084D+01, CNm - B 1.44473230D+01, 1.47687084D+01, 1.53144818D+01, 1.59737916D+01, CNm - C 1.62495243D+01, 1.63570497D+01, 1.64251112D+01, 12*0.0D+00/ CNm - DATA TK_CSm/ 40422 - 1 1.000000000000, 1.003575070730, 1.009200206450, 1.023550054575, CSm - 2 1.060249958124, 1.154175185885, 1.267799949223, 1.398100046173, CSm - 3 1.547575151439, 1.714700161041, 1.902950148441, 2.096899949508, CSm - 4 2.204450014208, 2.320099731951, 2.414849981959, 2.514100140938, CSm - 5 2.636699946332, 2.778200025549, 2.934075222032, 3.121125119382, CSm - 6 3.299099998738, 3.595875119383, 3.738624989304, 3.865674928385, CSm - 7 3.962224652136, 4.049675119532, 4.131024954862, 4.211799738597, CSm - 8 4.299275044639, 4.342374766762, 4.384250065385, 4.471924947310, CSm - 9 4.549475091949, 4.640950177780, 4.723275021477, 4.835349984631, CSm - A 4.973275018645, 5.105074551589, 5.353874720814, 5.702225293760, CSm - B 5.887749869281, 5.956025151940, 6.000000000000, 16*0.0D+00/ CSm - DATA K_CSm/ 40422 - 1 -4.41042762D-05, 6.06927785D-02, 1.55404877D-01, 3.92419937D-01, CSm - 2 9.69770017D-01, 2.27804699D+00, 3.58855473D+00, 4.80258757D+00, CSm - 3 5.90311747D+00, 6.85662963D+00, 7.67912586D+00, 8.33580546D+00, CSm - 4 8.64267555D+00, 8.94099572D+00, 9.16713168D+00, 9.39010905D+00, CSm - 5 9.64793417D+00, 9.92023763D+00, 1.01852400D+01, 1.04529029D+01, CSm - 6 1.06610034D+01, 1.09335213D+01, 1.10449193D+01, 1.11377225D+01, CSm - 7 1.12040046D+01, 1.12604222D+01, 1.13119980D+01, 1.13720858D+01, CSm - 8 1.14718742D+01, 1.15432942D+01, 1.16285498D+01, 1.18482726D+01, CSm - 9 1.20673444D+01, 1.23290483D+01, 1.25562503D+01, 1.28476825D+01, CSm - A 1.31792983D+01, 1.34721645D+01, 1.39722817D+01, 1.45874835D+01, CSm - B 1.48902765D+01, 1.49990829D+01, 1.50685921D+01, 16*0.0D+00/ CSm - DATA TK_BN/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, BN - 2 1.051649900950, 1.132425168272, 1.228424969548, 1.338200108333, BN - 3 1.411024871867, 1.485150144421, 1.626425041687, 1.777025137407, BN - 4 1.932599886667, 2.081725297650, 2.237925112429, 2.379099930072, BN - 5 2.519025255142, 2.718975062137, 2.936300189948, 3.116275043332, BN - 6 3.301749896032, 3.552374805171, 3.660950055206, 3.773324888234, BN - 7 3.872550401719, 3.960774909291, 4.040474887193, 4.114049939897, BN - 8 4.170250045607, 4.224275219680, 4.298999981793, 4.371475192866, BN - 9 4.416424733303, 4.458200351336, 4.559025200395, 4.633349865361, BN - A 4.711699761087, 4.785324914504, 4.858299947908, 5.027325108422, BN - B 5.237825129436, 5.368700090948, 5.492425294104, 5.652425123298, BN - C 5.824624870470, 5.929700236153, 5.972649870528, 6.000000000000, BN + DATA TK_CNp/ 61023 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CN+ + 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CN+ + 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CN+ + 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CN+ + 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CN+ + 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CN+ + 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CN+ + 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CN+ + 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CN+ + A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CN+ + B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CN+ + C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CN+ + D 6.000000000000, 10*0.0D+00/ CN+ + DATA K_CNp/ 61023 + 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CN+ + 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CN+ + 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CN+ + 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CN+ + 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CN+ + 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CN+ + 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CN+ + 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CN+ + 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CN+ + A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CN+ + B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CN+ + C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CN+ + D 1.74537982D+01, 10*0.0D+00/ CN+ + DATA TK_COp/ 61023 + 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, CO+ + 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, CO+ + 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, CO+ + 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, CO+ + 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, CO+ + 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, CO+ + 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, CO+ + 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, CO+ + 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, CO+ + A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, CO+ + B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, CO+ + C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, CO+ + D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, CO+ + E 5.974225207412, 6.000000000000, 5*0.0D+00/ CO+ + DATA K_COp/ 61023 + 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, CO+ + 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, CO+ + 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, CO+ + 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, CO+ + 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, CO+ + 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, CO+ + 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, CO+ + 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, CO+ + 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, CO+ + A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, CO+ + B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, CO+ + C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, CO+ + D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, CO+ + E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ CO+ + DATA TK_CNm/ 61023 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CN- + 2 1.054324801503, 1.139124853937, 1.238075080339, 1.357975102234, CN- + 3 1.431474852900, 1.504150104618, 1.580199920692, 1.660899864290, CN- + 4 1.818675162279, 1.983975109531, 2.140375263763, 2.304950291658, CN- + 5 2.462399643477, 2.619549950321, 2.722849930039, 2.823575039284, CN- + 6 3.063024912630, 3.316324856606, 3.543474740717, 3.693075034364, CN- + 7 3.835699929057, 3.929425199347, 4.013249974075, 4.065924766105, CN- + 8 4.124775023135, 4.167124612725, 4.208025372010, 4.303499989943, CN- + 9 4.341974828804, 4.381274908403, 4.425750058244, 4.462599649043, CN- + A 4.557199923079, 4.630225091474, 4.703975097980, 4.791899642195, CN- + B 4.881199916859, 5.047999765184, 5.237275138009, 5.428875044280, CN- + C 5.600325337983, 5.802699811455, 5.922049735423, 5.969675198846, CN- + D 6.000000000000, 10*0.0D+00/ CN- + DATA K_CNm/ 61023 + 1 3.93175305D-05, 8.02352421D-02, 2.01428160D-01, 5.08153755D-01, CN- + 2 1.26156795D+00, 3.00567266D+00, 4.75039618D+00, 6.52847656D+00, CN- + 3 7.47051988D+00, 8.31000536D+00, 9.10417272D+00, 9.86613507D+00, CN- + 4 1.11614999D+01, 1.23096930D+01, 1.32563838D+01, 1.41498213D+01, CN- + 5 1.49354475D+01, 1.56722265D+01, 1.61368572D+01, 1.65767260D+01, CN- + 6 1.75695847D+01, 1.85353871D+01, 1.93380367D+01, 1.98484596D+01, CN- + 7 2.03380771D+01, 2.06694307D+01, 2.09751140D+01, 2.11720764D+01, CN- + 8 2.13976078D+01, 2.15654072D+01, 2.17348908D+01, 2.21854769D+01, CN- + 9 2.24012053D+01, 2.26472933D+01, 2.29572357D+01, 2.32360068D+01, CN- + A 2.40054626D+01, 2.46095539D+01, 2.51996943D+01, 2.58633456D+01, CN- + B 2.64909910D+01, 2.75537337D+01, 2.86256395D+01, 2.96065740D+01, CN- + C 3.04209139D+01, 3.13288553D+01, 3.18454443D+01, 3.20486729D+01, CN- + D 3.21773387D+01, 10*0.0D+00/ CN- + DATA TK_CSm/ 61023 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, CS- + 2 1.054474804982, 1.139449862425, 1.239549828527, 1.359300125262, CS- + 3 1.502650069558, 1.657324805217, 1.821275222224, 1.989724816924, CS- + 4 2.117025188635, 2.242000198539, 2.364274898456, 2.476275161912, CS- + 5 2.603049864432, 2.757549692971, 2.898249909413, 3.105574659384, CS- + 6 3.320399783233, 3.582725432193, 3.719175077909, 3.842049799300, CS- + 7 3.934225266311, 4.019875446058, 4.097249886205, 4.173324833045, CS- + 8 4.224675305521, 4.272625030059, 4.317775074192, 4.363325042589, CS- + 9 4.407725242627, 4.450049811919, 4.525574753201, 4.569499770400, CS- + A 4.611625016031, 4.695549810100, 4.769725387012, 4.839975169555, CS- + B 5.030399828456, 5.213149740998, 5.456275192892, 5.626149799599, CS- + C 5.818200010852, 5.926774891931, 5.971550001374, 6.000000000000, CS- + D 11*0.0D+00/ CS- + DATA K_CSm/ 61023 + 1 -9.92662176D-05, 7.49885684D-02, 1.89040509D-01, 4.76895954D-01, CS- + 2 1.18522249D+00, 2.82653275D+00, 4.48838685D+00, 6.16694356D+00, CS- + 3 7.83136321D+00, 9.30845702D+00, 1.06090179D+01, 1.17426992D+01, CS- + 4 1.25032549D+01, 1.31938441D+01, 1.38318264D+01, 1.43923778D+01, CS- + 5 1.50038983D+01, 1.57157418D+01, 1.63288043D+01, 1.71686991D+01, CS- + 6 1.79677305D+01, 1.88783575D+01, 1.93412194D+01, 1.97571130D+01, CS- + 7 2.00680906D+01, 2.03558378D+01, 2.06181065D+01, 2.08916393D+01, CS- + 8 2.11000690D+01, 2.13256548D+01, 2.15743830D+01, 2.18642173D+01, CS- + 9 2.21805983D+01, 2.25052752D+01, 2.31122146D+01, 2.34674899D+01, CS- + A 2.38032817D+01, 2.44479890D+01, 2.49860532D+01, 2.54680876D+01, CS- + B 2.66568126D+01, 2.76697367D+01, 2.88811170D+01, 2.96640208D+01, CS- + C 3.05082166D+01, 3.09721709D+01, 3.11613965D+01, 3.12810809D+01, CS- + D 11*0.0D+00/ CS- + DATA TK_BN/ 61023 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, BN + 2 1.051999842569, 1.133375192426, 1.230150019793, 1.340625173166, BN + 3 1.413774926822, 1.488375054237, 1.630425121375, 1.782549787652, BN + 4 1.939750037004, 2.089700075817, 2.247125329623, 2.383399891494, BN + 5 2.527950061405, 2.697300194340, 2.935925253840, 3.104274652648, BN + 6 3.309725350593, 3.560875260839, 3.671649778881, 3.787725356133, BN + 7 3.887249845023, 3.974175208139, 4.054250143566, 4.130625022563, BN + 8 4.189999584387, 4.249875041236, 4.320774863937, 4.383774967032, BN + 9 4.458525296949, 4.509400103958, 4.565449682232, 4.643325090474, BN + A 4.731549875827, 4.804650236983, 4.874750048768, 5.040224934503, BN + B 5.241625118772, 5.371975312965, 5.494799906024, 5.654849748045, BN + C 5.827625305742, 5.930725181435, 5.973049956086, 6.000000000000, BN D 11*0.0D+00/ BN - DATA K_BN/ 40422 - 1 1.78491598D-05, 5.46845237D-02, 1.35817336D-01, 3.42359572D-01, BN - 2 8.47637125D-01, 2.01124589D+00, 3.17604377D+00, 4.27124733D+00, BN - 3 4.88372142D+00, 5.42954709D+00, 6.29362714D+00, 7.01954543D+00, BN - 4 7.61765879D+00, 8.08812119D+00, 8.50470007D+00, 8.83338058D+00, BN - 5 9.12653044D+00, 9.50098716D+00, 9.85011938D+00, 1.00906733D+01, BN - 6 1.02947382D+01, 1.05112035D+01, 1.05887577D+01, 1.06638655D+01, BN - 7 1.07310146D+01, 1.07967275D+01, 1.08691371D+01, 1.09621722D+01, BN - 8 1.10641347D+01, 1.11968667D+01, 1.14425211D+01, 1.17479625D+01, BN - 9 1.19682296D+01, 1.21907253D+01, 1.27671476D+01, 1.31928212D+01, BN - A 1.36172809D+01, 1.39854147D+01, 1.43197021D+01, 1.49873375D+01, BN - B 1.56517465D+01, 1.59958459D+01, 1.62856224D+01, 1.66225622D+01, BN - C 1.69520398D+01, 1.71415386D+01, 1.72171109D+01, 1.72647460D+01, BN + DATA K_BN/ 61023 + 1 1.78491598D-05, 5.51136095D-02, 1.36667293D-01, 3.44432727D-01, BN + 2 8.53088153D-01, 2.02386525D+00, 3.19507123D+00, 4.29299049D+00, BN + 3 4.90529345D+00, 5.45170256D+00, 6.31523365D+00, 7.04312008D+00, BN + 4 7.64223474D+00, 8.11105514D+00, 8.52733294D+00, 8.84282591D+00, BN + 5 9.14430907D+00, 9.46278785D+00, 9.84957199D+00, 1.00759898D+01, BN + 6 1.03026044D+01, 1.05175573D+01, 1.05960500D+01, 1.06734193D+01, BN + 7 1.07413008D+01, 1.08068370D+01, 1.08795442D+01, 1.09734586D+01, BN + 8 1.10763075D+01, 1.12176060D+01, 1.14428602D+01, 1.16990926D+01, BN + 9 1.20663351D+01, 1.23443097D+01, 1.26619003D+01, 1.30994048D+01, BN + A 1.35660693D+01, 1.39211973D+01, 1.42340452D+01, 1.48745973D+01, BN + B 1.55038992D+01, 1.58455466D+01, 1.61326800D+01, 1.64693533D+01, BN + C 1.67995585D+01, 1.69852970D+01, 1.70597058D+01, 1.71066042D+01, BN D 11*0.0D+00/ BN - DATA TK_NO/ 40422 + DATA TK_NO/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, NO 2 1.051974846739, 1.133150186585, 1.230800038054, 1.341125180328, NO 3 1.412849909346, 1.484400128021, 1.616274816656, 1.767099918016, NO @@ -9615,7 +9707,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.173399852039, 5.285975056492, 5.400999831213, 5.517524943067, NO D 5.661900263792, 5.818000044779, 5.927799835500, 5.971874945635, NO E 6.000000000000, 6*0.0D+00/ NO - DATA K_NO/ 40422 + DATA K_NO/ 61023 1 -4.11980532D-05, 6.06062339D-02, 1.50336241D-01, 3.78251988D-01, NO 2 9.35971748D-01, 2.20857043D+00, 3.48277411D+00, 4.65169773D+00, NO 3 5.28725253D+00, 5.84064862D+00, 6.68785587D+00, 7.44366042D+00, NO @@ -9630,7 +9722,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.53803065D+01, 1.56879476D+01, 1.59678801D+01, 1.62247957D+01, NO D 1.65158777D+01, 1.68066532D+01, 1.70006348D+01, 1.70766087D+01, NO E 1.71245987D+01, 6*0.0D+00/ NO - DATA TK_NF/ 40422 + DATA TK_NF/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NF 2 1.050525088603, 1.129525108271, 1.223899867736, 1.330699948855, NF 3 1.401350121420, 1.472899854407, 1.609950138490, 1.762649823520, NF @@ -9644,7 +9736,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.113025102514, 5.287350356816, 5.398249910132, 5.505375050575, NF C 5.657350230672, 5.829450021249, 5.931550047183, 5.973350020254, NF D 6.000000000000, 10*0.0D+00/ NF - DATA K_NF/ 40422 + DATA K_NF/ 61023 1 -4.97622946D-05, 5.65324696D-02, 1.39585882D-01, 3.51769452D-01, NF 2 8.70596777D-01, 2.06061178D+00, 3.25121214D+00, 4.35363765D+00, NF 3 4.96701478D+00, 5.51060914D+00, 6.37540242D+00, 7.13111992D+00, NF @@ -9658,7 +9750,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.53247095D+01, 1.59423310D+01, 1.62719649D+01, 1.65551115D+01, NF C 1.69115537D+01, 1.72690071D+01, 1.74645353D+01, 1.75418387D+01, NF D 1.75903986D+01, 10*0.0D+00/ NF - DATA TK_AlN/ 40422 + DATA TK_AlN/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, AlN 2 1.052574760908, 1.134875231365, 1.230600032435, 1.339400145586, AlN 3 1.432099868720, 1.524425085139, 1.623949976108, 1.717350201666, AlN @@ -9672,7 +9764,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.778050051562, 4.849100183111, 4.994849900931, 5.194424797417, AlN C 5.316424875150, 5.436575167880, 5.646275234188, 5.812999914674, AlN D 5.929775251969, 5.972499838444, 6.000000000000, 8*0.0D+00/ AlN - DATA K_AlN/ 40422 + DATA K_AlN/ 61023 1 -4.79451814D-05, 5.21400412D-02, 1.29959733D-01, 3.26933531D-01, AlN 2 8.08491615D-01, 1.91078547D+00, 2.98245294D+00, 3.98012213D+00, AlN 3 4.68392266D+00, 5.28031945D+00, 5.83289330D+00, 6.28676651D+00, AlN @@ -9686,7 +9778,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.38405536D+01, 1.41580454D+01, 1.47262315D+01, 1.53577130D+01, AlN C 1.56815320D+01, 1.59666073D+01, 1.64063055D+01, 1.67199622D+01, AlN D 1.69268829D+01, 1.70005728D+01, 1.70475127D+01, 8*0.0D+00/ AlN - DATA TK_SiN/ 40422 + DATA TK_SiN/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, SiN 2 1.054024794544, 1.138899848061, 1.232150075980, 1.346724833336, SiN 3 1.438700027800, 1.536199871667, 1.635200208744, 1.737525190722, SiN @@ -9699,7 +9791,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.687599995582, 4.768825199410, 4.850900229743, 5.016999994886, SiN B 5.242700280388, 5.469525156362, 5.629750054156, 5.813924764957, SiN C 5.926224982731, 5.971275048538, 6.000000000000, 12*0.0D+00/ SiN - DATA K_SiN/ 40422 + DATA K_SiN/ 61023 1 3.98013935D-06, 5.51906732D-02, 1.38711506D-01, 3.49795718D-01, SiN 2 8.63769192D-01, 2.04030752D+00, 3.12074799D+00, 4.20853887D+00, SiN 3 4.93486268D+00, 5.59771182D+00, 6.18486771D+00, 6.72143322D+00, SiN @@ -9712,7 +9804,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.42223188D+01, 1.46340120D+01, 1.50120946D+01, 1.56708711D+01, SiN B 1.63850256D+01, 1.69557551D+01, 1.72996820D+01, 1.76552097D+01, SiN C 1.78573833D+01, 1.79361355D+01, 1.79857461D+01, 12*0.0D+00/ SiN - DATA TK_PN/ 40422 + DATA TK_PN/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PN 2 1.051424938481, 1.131875157713, 1.227724949090, 1.336850077094, PN 3 1.410299856696, 1.484125122147, 1.625375016196, 1.775050093035, PN @@ -9726,7 +9818,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.029774779424, 5.237325148576, 5.455650064361, 5.622100339319, PN C 5.813899769004, 5.925875040513, 5.971150069976, 6.000000000000, PN D 11*0.0D+00/ PN - DATA K_PN/ 40422 + DATA K_PN/ 61023 1 8.60934651D-05, 6.05521534D-02, 1.49779917D-01, 3.76534851D-01, PN 2 9.31123242D-01, 2.20045086D+00, 3.46201827D+00, 4.63140107D+00, PN 3 5.28937101D+00, 5.86483680D+00, 6.77306614D+00, 7.52572715D+00, PN @@ -9740,7 +9832,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.55942560D+01, 1.62311749D+01, 1.67757322D+01, 1.71315030D+01, PN C 1.74991512D+01, 1.76992562D+01, 1.77778828D+01, 1.78273972D+01, PN D 11*0.0D+00/ PN - DATA TK_NS/ 40422 + DATA TK_NS/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, NS 2 1.052299792529, 1.134150212544, 1.231800066147, 1.341975192505, NS 3 1.417275000134, 1.493274846540, 1.640874886661, 1.798000144057, NS @@ -9754,7 +9846,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.054950304532, 5.253974892835, 5.376849701228, 5.492925235770, NS C 5.647699992038, 5.818949883627, 5.927749824957, 5.971874945635, NS D 6.000000000000, 10*0.0D+00/ NS - DATA K_NS/ 40422 + DATA K_NS/ 61023 1 -1.50012615D-05, 5.94137728D-02, 1.48257325D-01, 3.73358926D-01, NS 2 9.22653378D-01, 2.17859841D+00, 3.42530143D+00, 4.56835507D+00, NS 3 5.22032994D+00, 5.79141244D+00, 6.70147754D+00, 7.45358002D+00, NS @@ -9768,7 +9860,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.48625719D+01, 1.54548460D+01, 1.57643583D+01, 1.60281360D+01, NS C 1.63475943D+01, 1.66703480D+01, 1.68635057D+01, 1.69398159D+01, NS D 1.69879276D+01, 10*0.0D+00/ NS - DATA TK_NCl/ 40422 + DATA TK_NCl/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, NCl 2 1.049625167812, 1.127225046402, 1.219424894299, 1.324299934730, NCl 3 1.394574963099, 1.466400177966, 1.603149972199, 1.749324977386, NCl @@ -9782,7 +9874,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.050500116031, 5.149899619862, 5.255100102086, 5.377524598688, NCl C 5.490299829184, 5.645300400242, 5.818250002371, 5.927374792876, NCl D 5.971724971361, 6.000000000000, 9*0.0D+00/ NCl - DATA K_NCl/ 40422 + DATA K_NCl/ 61023 1 5.92570243D-05, 5.52991719D-02, 1.35280428D-01, 3.40298388D-01, NCl 2 8.42466129D-01, 1.99694470D+00, 3.15017280D+00, 4.22809733D+00, NCl 3 4.83706408D+00, 5.38181009D+00, 6.24329492D+00, 6.96938971D+00, NCl @@ -9796,7 +9888,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.53423754D+01, 1.57176081D+01, 1.60661003D+01, 1.64212579D+01, NCl C 1.67108349D+01, 1.70647902D+01, 1.74166417D+01, 1.76220596D+01, NCl D 1.77027240D+01, 1.77534146D+01, 9*0.0D+00/ NCl - DATA TK_TiN/ 40422 + DATA TK_TiN/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, TiN 2 1.051649900950, 1.132325166352, 1.229049987814, 1.338325112213, TiN 3 1.414024931546, 1.488275070964, 1.623699968731, 1.792150021663, TiN @@ -9810,7 +9902,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.980799712026, 5.202400342374, 5.424525092800, 5.651624952832, TiN C 5.822075127369, 5.932724939042, 5.973625079076, 6.000000000000, TiN D 11*0.0D+00/ TiN - DATA K_TiN/ 40422 + DATA K_TiN/ 61023 1 -9.66896314D-05, 5.87001971D-02, 1.45923398D-01, 3.67311637D-01, TiN 2 9.09102969D-01, 2.14660677D+00, 3.38369786D+00, 4.52138049D+00, TiN 3 5.17939919D+00, 5.74024794D+00, 6.59052250D+00, 7.42021477D+00, TiN @@ -9824,7 +9916,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.61362600D+01, 1.68036140D+01, 1.73447714D+01, 1.78110822D+01, TiN C 1.81245590D+01, 1.83169999D+01, 1.83864558D+01, 1.84308321D+01, TiN D 11*0.0D+00/ TiN - DATA TK_AsN/ 40422 + DATA TK_AsN/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, AsN 2 1.052299792529, 1.134125211895, 1.232025072468, 1.342450199309, AsN 3 1.417224999031, 1.492324822133, 1.636250032323, 1.791250001159, AsN @@ -9838,7 +9930,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.064674636108, 5.240974972798, 5.441749940314, 5.616400074930, AsN C 5.817000021869, 5.926274974477, 5.971325039963, 6.000000000000, AsN D 11*0.0D+00/ AsN - DATA K_AsN/ 40422 + DATA K_AsN/ 61023 1 8.15273861D-05, 6.08214480D-02, 1.51623434D-01, 3.81677967D-01, AsN 2 9.43000402D-01, 2.22572845D+00, 3.50175354D+00, 4.67000455D+00, AsN 3 5.32992171D+00, 5.90552306D+00, 6.81318144D+00, 7.57413000D+00, AsN @@ -9852,7 +9944,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.52399133D+01, 1.57700728D+01, 1.62750112D+01, 1.66527714D+01, AsN C 1.70392151D+01, 1.72350102D+01, 1.73134690D+01, 1.73628176D+01, AsN D 11*0.0D+00/ AsN - DATA TK_SeN/ 40422 + DATA TK_SeN/ 61023 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeN 2 1.052174813379, 1.133825204108, 1.230900040863, 1.340475171017, SeN 3 1.414624942882, 1.489499866055, 1.632075161019, 1.785724854013, SeN @@ -9866,7 +9958,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.246450189822, 5.372700396392, 5.491925184711, 5.648749816064, SeN C 5.821124934229, 5.928449972566, 5.972149898471, 6.000000000000, SeN D 11*0.0D+00/ SeN - DATA K_SeN/ 40422 + DATA K_SeN/ 61023 1 4.77973695D-05, 5.69486157D-02, 1.41577183D-01, 3.56709653D-01, SeN 2 8.81645654D-01, 2.08273526D+00, 3.27288151D+00, 4.36718612D+00, SeN 3 4.98700366D+00, 5.53192525D+00, 6.38919881D+00, 7.11303944D+00, SeN @@ -9880,7 +9972,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.49811059D+01, 1.53057072D+01, 1.55805255D+01, 1.59071514D+01, SeN C 1.62337423D+01, 1.64249805D+01, 1.65008054D+01, 1.65485955D+01, SeN D 11*0.0D+00/ SeN - DATA TK_ZrN/ 40422 + DATA TK_ZrN/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, ZrN 2 1.050700059412, 1.130000121715, 1.224874897040, 1.332924995805, ZrN 3 1.404350182791, 1.476574929038, 1.614049940653, 1.760775109399, ZrN @@ -9894,7 +9986,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.959750089408, 5.063999745356, 5.173724917109, 5.304250147452, ZrN C 5.423724921905, 5.600075380675, 5.789125099551, 5.915299903674, ZrN D 5.966974827580, 6.000000000000, 9*0.0D+00/ ZrN - DATA K_ZrN/ 40422 + DATA K_ZrN/ 61023 1 1.08132253D-05, 5.80935644D-02, 1.42669422D-01, 3.59623577D-01, ZrN 2 8.89514242D-01, 2.10482591D+00, 3.32113568D+00, 4.45209341D+00, ZrN 3 5.07938203D+00, 5.63352912D+00, 6.50831451D+00, 7.24313456D+00, ZrN @@ -9908,65 +10000,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.58451737D+01, 1.61491280D+01, 1.64346944D+01, 1.67391277D+01, ZrN C 1.69924492D+01, 1.73346595D+01, 1.76726943D+01, 1.78870509D+01, ZrN D 1.79729019D+01, 1.80272694D+01, 9*0.0D+00/ ZrN - DATA TK_NOp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NOp - 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NOp - 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NOp - 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NOp - 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NOp - 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NOp - 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NOp - 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NOp - 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NOp - A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NOp - B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NOp - C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NOp - D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NOp - E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NOp - DATA K_NOp/ 40422 - 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NOp - 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NOp - 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NOp - 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NOp - 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NOp - 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NOp - 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NOp - 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NOp - 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NOp - A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NOp - B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NOp - C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NOp - D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NOp - E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NOp - DATA TK_NSp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NSp - 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NSp - 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NSp - 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NSp - 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NSp - 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NSp - 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NSp - 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NSp - 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NSp - A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NSp - B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NSp - C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NSp - D 11*0.0D+00/ NSp - DATA K_NSp/ 40422 - 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NSp - 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NSp - 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NSp - 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NSp - 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NSp - 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NSp - 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NSp - 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NSp - 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NSp - A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NSp - B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NSp - C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NSp - D 11*0.0D+00/ NSp - DATA TK_LiO/ 40422 + DATA TK_NOp/ 61023 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NO+ + 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NO+ + 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NO+ + 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NO+ + 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NO+ + 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NO+ + 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NO+ + 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NO+ + 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NO+ + A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NO+ + B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NO+ + C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NO+ + D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NO+ + E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NO+ + DATA K_NOp/ 61023 + 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NO+ + 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NO+ + 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NO+ + 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NO+ + 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NO+ + 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NO+ + 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NO+ + 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NO+ + 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NO+ + A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NO+ + B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NO+ + C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NO+ + D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NO+ + E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NO+ + DATA TK_NSp/ 61023 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NS+ + 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NS+ + 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NS+ + 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NS+ + 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NS+ + 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NS+ + 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NS+ + 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NS+ + 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NS+ + A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NS+ + B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NS+ + C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NS+ + D 11*0.0D+00/ NS+ + DATA K_NSp/ 61023 + 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NS+ + 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NS+ + 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NS+ + 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NS+ + 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NS+ + 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NS+ + 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NS+ + 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NS+ + 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NS+ + A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NS+ + B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NS+ + C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NS+ + D 11*0.0D+00/ NS+ + DATA TK_LiO/ 61023 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, LiO 2 1.050200142813, 1.128650083505, 1.222074821311, 1.328499894538, LiO 3 1.402700148499, 1.476099918431, 1.611325164016, 1.776925135160, LiO @@ -9981,7 +10073,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.776950022875, 4.846749960593, 4.980749700933, 5.196124942553, LiO D 5.313924754189, 5.433025003050, 5.598325036242, 5.794224909280, LiO E 5.917224581953, 5.967749793933, 6.000000000000, 4*0.0D+00/ LiO - DATA K_LiO/ 40422 + DATA K_LiO/ 61023 1 -1.64009527D-05, 5.18207385D-02, 1.27096074D-01, 3.20353663D-01, LiO 2 7.93109617D-01, 1.87899336D+00, 2.96578426D+00, 3.98273609D+00, LiO 3 4.57896821D+00, 5.09388642D+00, 5.88572736D+00, 6.64967916D+00, LiO @@ -9996,7 +10088,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.38039940D+01, 1.41191348D+01, 1.46498612D+01, 1.53417620D+01, LiO D 1.56618287D+01, 1.59581325D+01, 1.63376253D+01, 1.67518909D+01, LiO E 1.69955634D+01, 1.70923767D+01, 1.71532413D+01, 4*0.0D+00/ LiO - DATA TK_BeO/ 40422 + DATA TK_BeO/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, BeO 2 1.051874863420, 1.133025183340, 1.230275023304, 1.339925161884, BeO 3 1.417099996275, 1.495224897742, 1.648200042184, 1.804224816630, BeO @@ -10010,7 +10102,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.730599661762, 4.804700247757, 4.880450053794, 5.020800329653, BeO C 5.217299768958, 5.337899713179, 5.459125192083, 5.667524537377, BeO D 5.848825125929, 5.941849971767, 6.000000000000, 8*0.0D+00/ BeO - DATA K_BeO/ 40422 + DATA K_BeO/ 61023 1 8.91372697D-05, 5.72183804D-02, 1.41305586D-01, 3.56034027D-01, BeO 2 8.80383464D-01, 2.08012162D+00, 3.27866444D+00, 4.37898539D+00, BeO 3 5.02526082D+00, 5.59168417D+00, 6.49908102D+00, 7.22278155D+00, BeO @@ -10024,35 +10116,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35295115D+01, 1.39002882D+01, 1.42429985D+01, 1.47912426D+01, BeO C 1.54106318D+01, 1.57289184D+01, 1.60154247D+01, 1.64548946D+01, BeO D 1.68032167D+01, 1.69739482D+01, 1.70784843D+01, 8*0.0D+00/ BeO - DATA TK_BO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021374998886, BO - 2 1.054624808462, 1.140124879068, 1.241699789868, 1.357200085566, BO - 3 1.438575026378, 1.520049967908, 1.669325053474, 1.757525174850, BO - 4 1.843725007847, 1.999274984138, 2.130200059210, 2.264300190946, BO - 5 2.398624839901, 2.544925044840, 2.652900082518, 2.755000120271, BO - 6 2.998025335898, 3.163150264980, 3.334950053438, 3.604474625844, BO - 7 3.712399648560, 3.834100195184, 3.911925267421, 4.000049991427, BO - 8 4.072875170240, 4.173449860061, 4.246550240092, 4.302874859362, BO - 9 4.369324991633, 4.419299919316, 4.456525256419, 4.493600118780, BO - A 4.540099963568, 4.591299936836, 4.662500372469, 4.736499974317, BO - B 4.808675131721, 4.880949962504, 5.048724924680, 5.259575151440, BO - C 5.503524799287, 5.657100176673, 5.822250162947, 5.929200130718, BO - D 6.000000000000, 10*0.0D+00/ BO - DATA K_BO/ 40422 - 1 -2.24461174D-04, 6.19403233D-02, 1.55550557D-01, 3.92164858D-01, BO - 2 9.69847937D-01, 2.29027427D+00, 3.59528266D+00, 4.79922924D+00, BO - 3 5.50337836D+00, 6.11115410D+00, 7.02444560D+00, 7.46920157D+00, BO - 4 7.85193339D+00, 8.44429027D+00, 8.87068567D+00, 9.25713220D+00, BO - 5 9.60404778D+00, 9.94501713D+00, 1.01759496D+01, 1.03796193D+01, BO - 6 1.08061817D+01, 1.10467690D+01, 1.12562642D+01, 1.15149951D+01, BO - 7 1.15995355D+01, 1.16823640D+01, 1.17272830D+01, 1.17718328D+01, BO - 8 1.18114553D+01, 1.19038968D+01, 1.20262963D+01, 1.21598837D+01, BO - 9 1.23642331D+01, 1.25538092D+01, 1.27148124D+01, 1.28893673D+01, BO - A 1.31220435D+01, 1.33858436D+01, 1.37480955D+01, 1.41040672D+01, BO - B 1.44247789D+01, 1.47190827D+01, 1.53096404D+01, 1.59088522D+01, BO - C 1.64699456D+01, 1.67767245D+01, 1.70813756D+01, 1.72691082D+01, BO - D 1.73903720D+01, 10*0.0D+00/ BO - DATA TK_FO/ 40422 + DATA TK_BO/ 61023 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, BO + 2 1.055799842731, 1.143049936128, 1.247874944625, 1.366324808667, BO + 3 1.448700034160, 1.530350172409, 1.679049808869, 1.766299899461, BO + 4 1.852149934321, 2.007849776821, 2.137749851568, 2.272175086428, BO + 5 2.405599851170, 2.549650110184, 2.659199989818, 2.760225194180, BO + 6 3.007249732135, 3.177624784667, 3.353174850975, 3.617050194395, BO + 7 3.726150186174, 3.851175171427, 3.931025139415, 4.020525385551, BO + 8 4.097249886205, 4.201975230205, 4.326175054262, 4.374949995240, BO + 9 4.426949861006, 4.483199970459, 4.539225107537, 4.593124875029, BO + A 4.669499977001, 4.751224801543, 4.826225052048, 4.900024603817, BO + B 5.079050079698, 5.279174872066, 5.510400141544, 5.661750231087, BO + C 5.827375299461, 5.930975140753, 6.000000000000, 12*0.0D+00/ BO + DATA K_BO/ 61023 + 1 -2.24461174D-04, 6.28719213D-02, 1.58777373D-01, 4.00244716D-01, BO + 2 9.89564377D-01, 2.33160230D+00, 3.66660567D+00, 4.88358609D+00, BO + 3 5.58384652D+00, 6.18190849D+00, 7.07650426D+00, 7.51031673D+00, BO + 4 7.88699167D+00, 8.47397819D+00, 8.89367343D+00, 9.27849429D+00, BO + 5 9.62111600D+00, 9.95547046D+00, 1.01889244D+01, 1.03896634D+01, BO + 6 1.08206837D+01, 1.10659688D+01, 1.12762511D+01, 1.15253545D+01, BO + 7 1.16095910D+01, 1.16927511D+01, 1.17370427D+01, 1.17797758D+01, BO + 8 1.18187532D+01, 1.19087465D+01, 1.21388097D+01, 1.22798543D+01, BO + 9 1.24665958D+01, 1.27082381D+01, 1.29781200D+01, 1.32500091D+01, BO + A 1.36321254D+01, 1.40174860D+01, 1.43425401D+01, 1.46352013D+01, BO + B 1.52460591D+01, 1.57998724D+01, 1.63260967D+01, 1.66275631D+01, BO + C 1.69325219D+01, 1.71141180D+01, 1.72322302D+01, 12*0.0D+00/ BO + DATA TK_FO/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, FO 2 1.050475096943, 1.129425105441, 1.223574857968, 1.330124937405, FO 3 1.401475123912, 1.473874872728, 1.614949798654, 1.768824949142, FO @@ -10066,7 +10156,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.951775181735, 5.112575177863, 5.285574969124, 5.395800329637, FO C 5.500749889157, 5.651950022084, 5.824549882587, 5.929825262512, FO D 5.972674875875, 6.000000000000, 9*0.0D+00/ FO - DATA K_FO/ 40422 + DATA K_FO/ 61023 1 -1.16004974D-05, 5.62988576D-02, 1.38954013D-01, 3.49690174D-01, FO 2 8.65681236D-01, 2.04961955D+00, 3.23258182D+00, 4.32869989D+00, FO 3 4.94592603D+00, 5.49336735D+00, 6.37674744D+00, 7.13366807D+00, FO @@ -10080,39 +10170,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.49144297D+01, 1.56654135D+01, 1.63057824D+01, 1.66471548D+01, FO C 1.69359420D+01, 1.73045326D+01, 1.76754410D+01, 1.78828576D+01, FO D 1.79641004D+01, 1.80150696D+01, 9*0.0D+00/ FO - DATA TK_NaO/ 40422 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, NaO - 2 1.048750148300, 1.124900007433, 1.215575152811, 1.318775138488, NaO - 3 1.456999966483, 1.593300071739, 1.743074851849, 1.891874908146, NaO - 4 1.984275116814, 2.077500338066, 2.252424605461, 2.444924687241, NaO - 5 2.636175037748, 2.846799951540, 3.043374749170, 3.279299857752, NaO - 6 3.497475405677, 3.593274903885, 3.639750274853, 3.685850287772, NaO - 7 3.729074705138, 3.768725185458, 3.850750243073, 3.894200294587, NaO - 8 3.938099916861, 4.002799634809, 4.036625198466, 4.072275189677, NaO - 9 4.120249924767, 4.168149690789, 4.209675096239, 4.252924664801, NaO - A 4.299325056065, 4.358874835777, 4.397175084997, 4.438774787890, NaO - B 4.497225364634, 4.564724636179, 4.615949975758, 4.675200171957, NaO - C 4.735924846663, 4.798699909864, 4.919599988972, 5.026199874896, NaO - D 5.133624934342, 5.242725276028, 5.344675200463, 5.549024968425, NaO - E 5.727599963919, 5.895425376804, 5.959150189276, 6.000000000000, NaO - F 3*0.0D+00/ NaO - DATA K_NaO/ 40422 - 1 -4.19919111D-05, 5.04464275D-02, 1.23528879D-01, 3.10469358D-01, NaO - 2 7.69649316D-01, 1.82693126D+00, 2.89016255D+00, 3.88961000D+00, NaO - 3 4.95541999D+00, 5.77757665D+00, 6.49406653D+00, 7.07174973D+00, NaO - 4 7.38307494D+00, 7.66935113D+00, 8.14504569D+00, 8.58533417D+00, NaO - 5 8.93970756D+00, 9.24075410D+00, 9.44959499D+00, 9.63494167D+00, NaO - 6 9.77109785D+00, 9.82765137D+00, 9.85644372D+00, 9.88771159D+00, NaO - 7 9.92206965D+00, 9.96166168D+00, 1.00932055D+01, 1.02056650D+01, NaO - 8 1.03543387D+01, 1.06235037D+01, 1.07771134D+01, 1.09414563D+01, NaO - 9 1.11597769D+01, 1.13697544D+01, 1.15441851D+01, 1.17196799D+01, NaO - A 1.19049259D+01, 1.21488084D+01, 1.23162490D+01, 1.25117288D+01, NaO - B 1.28100711D+01, 1.31754006D+01, 1.34537850D+01, 1.37655071D+01, NaO - C 1.40670228D+01, 1.43569752D+01, 1.48556211D+01, 1.52407830D+01, NaO - D 1.55908938D+01, 1.59184381D+01, 1.62051040D+01, 1.67322783D+01, NaO - E 1.71453429D+01, 1.74980276D+01, 1.76242681D+01, 1.77032503D+01, NaO - F 3*0.0D+00/ NaO - DATA TK_MgO/ 40422 + DATA TK_NaO/ 61023 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019224962591, NaO + 2 1.049125156662, 1.125925024870, 1.217450208233, 1.321325188826, NaO + 3 1.391449898000, 1.462025087260, 1.600699908897, 1.751275028087, NaO + 4 1.900125084344, 1.990474784128, 2.080825107882, 2.249050156790, NaO + 5 2.447550210152, 2.641600079140, 2.852599931434, 3.049325039254, NaO + 6 3.283475113719, 3.398024937819, 3.508374886750, 3.604874555337, NaO + 7 3.698275112509, 3.741650132852, 3.780249794840, 3.866825173103, NaO + 8 3.908125162806, 3.948300085344, 4.020825335818, 4.063699802178, NaO + 9 4.116325049581, 4.171024910974, 4.215050164832, 4.259200052009, NaO + A 4.359124795073, 4.395950296874, 4.436075242520, 4.501899688599, NaO + B 4.568724900379, 4.623150308833, 4.679950295394, 4.742500299463, NaO + C 4.806824998103, 4.931175117158, 5.035424949222, 5.141200143671, NaO + D 5.250899839002, 5.350575285165, 5.528549978013, 5.731299818325, NaO + E 5.896700175042, 5.959375151545, 6.000000000000, 4*0.0D+00/ NaO + DATA K_NaO/ 61023 + 1 -4.19919111D-05, 5.08589750D-02, 1.24346206D-01, 3.12862474D-01, NaO + 2 7.75272855D-01, 1.84006884D+00, 2.91017980D+00, 3.91187066D+00, NaO + 3 4.48385147D+00, 4.98931720D+00, 5.81703395D+00, 6.52890366D+00, NaO + 4 7.10082518D+00, 7.40291795D+00, 7.67910804D+00, 8.13656405D+00, NaO + 5 8.59075208D+00, 8.94859489D+00, 9.24783238D+00, 9.45501856D+00, NaO + 6 9.63777801D+00, 9.71154230D+00, 9.77749655D+00, 9.83463111D+00, NaO + 7 9.89614134D+00, 9.93125092D+00, 9.96996069D+00, 1.01062618D+01, NaO + 8 1.02080392D+01, 1.03334898D+01, 1.06128056D+01, 1.07954284D+01, NaO + 9 1.10226559D+01, 1.12533162D+01, 1.14323219D+01, 1.16069271D+01, NaO + A 1.20062174D+01, 1.21656164D+01, 1.23521754D+01, 1.26867776D+01, NaO + B 1.30478516D+01, 1.33421600D+01, 1.36388345D+01, 1.39468419D+01, NaO + C 1.42407673D+01, 1.47468421D+01, 1.51189211D+01, 1.54606767D+01, NaO + D 1.57874736D+01, 1.60655475D+01, 1.65241612D+01, 1.69927654D+01, NaO + E 1.73380817D+01, 1.74616258D+01, 1.75398309D+01, 4*0.0D+00/ NaO + DATA TK_MgO/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020149977184, MgO 2 1.051474930141, 1.132075161552, 1.227949955666, 1.336450071243, MgO 3 1.413549922571, 1.492424823841, 1.568325126950, 1.648925064660, MgO @@ -10128,7 +10216,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.067300080455, 5.176924847976, 5.304225141976, 5.425850043757, MgO E 5.602200017791, 5.793549768398, 5.916774657161, 5.967599762382, MgO F 6.000000000000, 2*0.0D+00/ MgO - DATA K_MgO/ 40422 + DATA K_MgO/ 61023 1 4.29487145D-05, 5.58352481D-02, 1.38171098D-01, 3.47861385D-01, MgO 2 8.60225596D-01, 2.03506615D+00, 3.20265104D+00, 4.28160009D+00, MgO 3 4.92239003D+00, 5.48975588D+00, 5.96544040D+00, 6.40798371D+00, MgO @@ -10144,7 +10232,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.47239570D+01, 1.50535037D+01, 1.53911482D+01, 1.56797945D+01, MgO E 1.60563991D+01, 1.64263343D+01, 1.66496016D+01, 1.67390391D+01, MgO F 1.67953510D+01, 2*0.0D+00/ MgO - DATA TK_AlO/ 40422 + DATA TK_AlO/ 61023 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020799988699, AlO 2 1.053149774246, 1.135500149987, 1.243199827897, 1.363600005671, AlO 3 1.446825225286, 1.535099862431, 1.612150178895, 1.690250075472, AlO @@ -10159,7 +10247,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.887824876664, 5.039999971822, 5.250774860175, 5.373875198036, AlO D 5.493525130251, 5.649099757406, 5.820174741089, 5.928099898761, AlO E 5.972024919909, 6.000000000000, 5*0.0D+00/ AlO - DATA K_AlO/ 40422 + DATA K_AlO/ 61023 1 7.28646460D-05, 5.77288051D-02, 1.43906620D-01, 3.62318915D-01, AlO 2 8.95217182D-01, 2.10061430D+00, 3.40028431D+00, 4.56064718D+00, AlO 3 5.22188221D+00, 5.82501685D+00, 6.28572236D+00, 6.70363306D+00, AlO @@ -10174,7 +10262,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.42168539D+01, 1.47629019D+01, 1.53779866D+01, 1.56813463D+01, AlO D 1.59476736D+01, 1.62627804D+01, 1.65804651D+01, 1.67699196D+01, AlO E 1.68451626D+01, 1.68925976D+01, 5*0.0D+00/ AlO - DATA TK_SiO/ 40422 + DATA TK_SiO/ 61023 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022450017930, SiO 2 1.057349892274, 1.146400016540, 1.260575125387, 1.391299893611, SiO 3 1.480625032643, 1.571725198202, 1.662074906573, 1.754475099963, SiO @@ -10188,7 +10276,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.897550022603, 5.074874834897, 5.288300248894, 5.513024909220, SiO C 5.663750172580, 5.813124894442, 5.926100003368, 5.971375031388, SiO D 6.000000000000, 10*0.0D+00/ SiO - DATA K_SiO/ 40422 + DATA K_SiO/ 61023 1 1.25012257D-04, 6.18267547D-02, 1.56178447D-01, 3.93689484D-01, SiO 2 9.69865653D-01, 2.26429485D+00, 3.61683503D+00, 4.84313648D+00, SiO 3 5.53453106D+00, 6.14875422D+00, 6.68765690D+00, 7.18208187D+00, SiO @@ -10202,7 +10290,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.44504496D+01, 1.50121824D+01, 1.55612319D+01, 1.60428251D+01, SiO C 1.63306562D+01, 1.65975718D+01, 1.67907354D+01, 1.68665067D+01, SiO D 1.69139968D+01, 10*0.0D+00/ SiO - DATA TK_PO/ 40422 + DATA TK_PO/ 61023 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020699986928, PO 2 1.052874767867, 1.135650124600, 1.234275109623, 1.345574794949, PO 3 1.421850113011, 1.499274975139, 1.651150115950, 1.810274949707, PO @@ -10216,7 +10304,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.060000432772, 5.253324749686, 5.489149910489, 5.645175421530, PO C 5.819274828495, 5.927824840772, 5.971899941347, 6.000000000000, PO D 11*0.0D+00/ PO - DATA K_PO/ 40422 + DATA K_PO/ 61023 1 -6.00600824D-05, 5.78182313D-02, 1.44558198D-01, 3.64662974D-01, PO 2 9.01007305D-01, 2.12663770D+00, 3.34030476D+00, 4.45232103D+00, PO 3 5.08789405D+00, 5.64738576D+00, 6.54686822D+00, 7.28313394D+00, PO @@ -10230,7 +10318,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.49652359D+01, 1.55369317D+01, 1.61033086D+01, 1.64260243D+01, PO C 1.67542989D+01, 1.69469280D+01, 1.70231146D+01, 1.70711589D+01, PO D 11*0.0D+00/ PO - DATA TK_SO/ 40422 + DATA TK_SO/ 61023 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, SO 2 1.053474781785, 1.137174866501, 1.237075168446, 1.349424902573, SO 3 1.426749888726, 1.504675116888, 1.658424796237, 1.824224961564, SO @@ -10244,7 +10332,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.905799896632, 5.068100019805, 5.268875215324, 5.393025040278, SO C 5.507824766410, 5.656375020073, 5.816950011097, 5.927249813512, SO D 5.971674979936, 6.000000000000, 9*0.0D+00/ SO - DATA K_SO/ 40422 + DATA K_SO/ 61023 1 6.72389247D-05, 6.05122417D-02, 1.50619005D-01, 3.79137532D-01, SO 2 9.36575674D-01, 2.20766478D+00, 3.46499123D+00, 4.60956054D+00, SO 3 5.26477427D+00, 5.83626304D+00, 6.75786668D+00, 7.52893387D+00, SO @@ -10258,7 +10346,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43527284D+01, 1.49527778D+01, 1.55450055D+01, 1.58526545D+01, SO C 1.61089262D+01, 1.64110063D+01, 1.67109114D+01, 1.69055696D+01, SO D 1.69819648D+01, 1.70301563D+01, 9*0.0D+00/ SO - DATA TK_ClO/ 40422 + DATA TK_ClO/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, ClO 2 1.052249800869, 1.134150212544, 1.231000043672, 1.340450170659, ClO 3 1.418975049482, 1.499024969266, 1.576174837381, 1.660199839100, ClO @@ -10273,7 +10361,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.146975135969, 5.267474933613, 5.385075221754, 5.505724992884, ClO D 5.701900221280, 5.857500074623, 5.945599821164, 6.000000000000, ClO E 7*0.0D+00/ ClO - DATA K_ClO/ 40422 + DATA K_ClO/ 61023 1 -4.80467445D-05, 5.92845032D-02, 1.47984243D-01, 3.72276282D-01, ClO 2 9.20296072D-01, 2.17505827D+00, 3.41055641D+00, 4.54690270D+00, ClO 3 5.22576164D+00, 5.82250522D+00, 6.32185473D+00, 6.79583548D+00, ClO @@ -10288,37 +10376,39 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.53567841D+01, 1.57000360D+01, 1.59924288D+01, 1.62609503D+01, ClO D 1.66513277D+01, 1.69339874D+01, 1.70868249D+01, 1.71791827D+01, ClO E 7*0.0D+00/ ClO - DATA TK_KO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, KO - 2 1.050175146983, 1.128775087043, 1.221374814150, 1.326899857840, KO - 3 1.400700108464, 1.476574929038, 1.551574931472, 1.631000135190, KO - 4 1.784599827991, 1.926374959408, 2.059325285098, 2.220575154147, KO - 5 2.352974877959, 2.541699678177, 2.690199627120, 2.861950058378, KO - 6 3.031124983017, 3.252724632247, 3.348525080870, 3.446575020666, KO - 7 3.542724579855, 3.634750160639, 3.679825259104, 3.718875014934, KO - 8 3.800800053087, 3.849850338247, 3.897100096082, 3.956450245974, KO - 9 4.003674819882, 4.058150015781, 4.113475037690, 4.181849993845, KO - A 4.246300186553, 4.295749939596, 4.352874916305, 4.393025038843, KO - B 4.436875114586, 4.504600023877, 4.572350185614, 4.627174642915, KO - C 4.684025219426, 4.748275287404, 4.813249878408, 4.947725196678, KO - D 5.129975122719, 5.369100023614, 5.580124965813, 5.770650331812, KO - E 5.909649915946, 5.964750098411, 6.000000000000, 4*0.0D+00/ KO - DATA K_KO/ 40422 - 1 4.75750096D-05, 5.59895962D-02, 1.37220533D-01, 3.45739016D-01, KO - 2 8.55235605D-01, 2.02739959D+00, 3.18668940D+00, 4.27116026D+00, KO - 3 4.90813091D+00, 5.47747265D+00, 5.96866905D+00, 6.42415981D+00, KO - 4 7.15767468D+00, 7.70779009D+00, 8.14150204D+00, 8.57338793D+00, KO - 5 8.85337750D+00, 9.15304994D+00, 9.32947615D+00, 9.49251218D+00, KO - 6 9.62610256D+00, 9.77677176D+00, 9.83658363D+00, 9.89650240D+00, KO - 7 9.95725986D+00, 1.00246146D+01, 1.00659129D+01, 1.01101464D+01, KO - 8 1.02469003D+01, 1.03692299D+01, 1.05183186D+01, 1.07393981D+01, KO - 9 1.09299589D+01, 1.11529863D+01, 1.13740943D+01, 1.16337986D+01, KO - A 1.18662664D+01, 1.20422914D+01, 1.22540395D+01, 1.24154725D+01, KO - B 1.26084973D+01, 1.29404037D+01, 1.32970294D+01, 1.35872846D+01, KO - C 1.38792587D+01, 1.41918958D+01, 1.44871214D+01, 1.50349682D+01, KO - D 1.56668655D+01, 1.63542119D+01, 1.68623822D+01, 1.72640606D+01, KO - E 1.75322494D+01, 1.76340446D+01, 1.76980166D+01, 4*0.0D+00/ KO - DATA TK_CaO/ 40422 + DATA TK_KO/ 61023 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, KO + 2 1.050275130303, 1.129075095534, 1.221874819265, 1.327599870311, KO + 3 1.402200138363, 1.479049989797, 1.553349792476, 1.633125189010, KO + 4 1.782699790603, 1.929399813751, 2.056475061795, 2.187150038006, KO + 5 2.270200419686, 2.353649763216, 2.533075174269, 2.690474685669, KO + 6 2.863974940757, 3.031600083397, 3.251324781487, 3.348150002496, KO + 7 3.446975106199, 3.543049649562, 3.634825175938, 3.679900275454, KO + 8 3.719175077909, 3.799900166605, 3.849775322617, 3.897874964956, KO + 9 3.956125175563, 4.003374756428, 4.057674916303, 4.112775156743, KO + A 4.181450060706, 4.246300186553, 4.295674952479, 4.352574967176, KO + B 4.392674963998, 4.436525170557, 4.504174935470, 4.572525213242, KO + C 4.626999670068, 4.683550114831, 4.747550407244, 4.812475010126, KO + D 4.944799740981, 5.136424988360, 5.381949789754, 5.585349976780, KO + E 5.776324893924, 5.911450159666, 5.965525065745, 6.000000000000, KO + F 3*0.0D+00/ KO + DATA K_KO/ 61023 + 1 4.75750096D-05, 5.59895962D-02, 1.37662285D-01, 3.46169791D-01, KO + 2 8.56851508D-01, 2.03151919D+00, 3.19237979D+00, 4.27763369D+00, KO + 3 4.92017814D+00, 5.49474865D+00, 5.97952988D+00, 6.43554248D+00, KO + 4 7.14957591D+00, 7.71847687D+00, 8.13295079D+00, 8.49222049D+00, KO + 5 8.68595361D+00, 8.85464277D+00, 9.14143984D+00, 9.32976740D+00, KO + 6 9.49424385D+00, 9.62645061D+00, 9.77587995D+00, 9.83635323D+00, KO + 7 9.89674781D+00, 9.95747540D+00, 1.00246771D+01, 1.00659891D+01, KO + 8 1.01105268D+01, 1.02449692D+01, 1.03690169D+01, 1.05209936D+01, KO + 9 1.07381165D+01, 1.09287305D+01, 1.11510543D+01, 1.13713540D+01, KO + A 1.16323244D+01, 1.18662663D+01, 1.20420214D+01, 1.22528783D+01, KO + B 1.24139985D+01, 1.26068663D+01, 1.29381554D+01, 1.32977697D+01, KO + C 1.35859542D+01, 1.38760372D+01, 1.41868131D+01, 1.44806794D+01, KO + D 1.50158944D+01, 1.56673350D+01, 1.63493230D+01, 1.68233416D+01, KO + E 1.72161325D+01, 1.74719852D+01, 1.75703943D+01, 1.76321159D+01, KO + F 3*0.0D+00/ KO + DATA TK_CaO/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CaO 2 1.050600076092, 1.129700113224, 1.224149875250, 1.330999954829, CaO 3 1.404125178115, 1.478124965865, 1.624349987912, 1.781624938192, CaO @@ -10334,7 +10424,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 4.826475105612, 4.963424818386, 5.169124880020, 5.297374685700, CaO E 5.419950062831, 5.599325249520, 5.793974857101, 5.917149594488, CaO F 5.967749793933, 6.000000000000, 1*0.0D+00/ CaO - DATA K_CaO/ 40422 + DATA K_CaO/ 61023 1 1.04525359D-05, 5.53726964D-02, 1.35990068D-01, 3.41960371D-01, CaO 2 8.46453554D-01, 2.00341226D+00, 3.16094011D+00, 4.23321901D+00, CaO 3 4.84959331D+00, 5.39353757D+00, 6.28003203D+00, 7.02664924D+00, CaO @@ -10350,7 +10440,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.44346918D+01, 1.49827377D+01, 1.56499090D+01, 1.59963060D+01, CaO E 1.62914657D+01, 1.66770772D+01, 1.70521565D+01, 1.72734473D+01, CaO F 1.73616339D+01, 1.74171337D+01, 1*0.0D+00/ CaO - DATA TK_ScO/ 40422 + DATA TK_ScO/ 61023 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022200013501, ScO 2 1.056724872297, 1.145700000772, 1.251575049025, 1.370249888353, ScO 3 1.463200114928, 1.557074873254, 1.645349992055, 1.734525127089, ScO @@ -10364,7 +10454,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.849000161069, 4.944799740981, 5.113025102514, 5.304775262457, ScO C 5.491450080787, 5.646550187352, 5.827850270667, 5.931050128548, ScO D 5.973149977475, 6.000000000000, 9*0.0D+00/ ScO - DATA K_ScO/ 40422 + DATA K_ScO/ 61023 1 8.76196546D-05, 6.28119424D-02, 1.59231276D-01, 4.01595101D-01, ScO 2 9.89889474D-01, 2.32452766D+00, 3.62627481D+00, 4.79420735D+00, ScO 3 5.54078703D+00, 6.17696506D+00, 6.68920814D+00, 7.14060957D+00, ScO @@ -10378,7 +10468,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.46872757D+01, 1.50424652D+01, 1.55826958D+01, 1.60955288D+01, ScO C 1.65191518D+01, 1.68318454D+01, 1.71667856D+01, 1.73470259D+01, ScO D 1.74188914D+01, 1.74642873D+01, 9*0.0D+00/ ScO - DATA TK_TiO/ 40422 + DATA TK_TiO/ 61023 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, TiO 2 1.053499782365, 1.136824925737, 1.235525131770, 1.351874958946, TiO 3 1.484500130156, 1.639299850977, 1.798575153889, 1.953724883041, TiO @@ -10392,7 +10482,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.844550169137, 4.928875071732, 5.120525004293, 5.297799726051, TiO C 5.479749571726, 5.640750222372, 5.827825274564, 5.931025132616, TiO D 5.973149977475, 6.000000000000, 9*0.0D+00/ TiO - DATA K_TiO/ 40422 + DATA K_TiO/ 61023 1 3.18791576D-05, 6.12421516D-02, 1.52489182D-01, 3.83896507D-01, TiO 2 9.48779757D-01, 2.23039118D+00, 3.49011515D+00, 4.68797429D+00, TiO 3 5.76080398D+00, 6.71965406D+00, 7.47378100D+00, 8.06307062D+00, TiO @@ -10406,7 +10496,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.46247194D+01, 1.49332451D+01, 1.55393361D+01, 1.60063916D+01, TiO C 1.64182821D+01, 1.67424461D+01, 1.70868127D+01, 1.72663351D+01, TiO D 1.73379862D+01, 1.73832280D+01, 9*0.0D+00/ TiO - DATA TK_VO/ 40422 + DATA TK_VO/ 61023 1 1.000000000000, 1.003500068803, 1.008950204268, 1.022850030735, VO 2 1.058374916452, 1.150025097841, 1.258925189980, 1.380525115998, VO 3 1.475424903357, 1.572575197676, 1.660899864290, 1.747749954526, VO @@ -10420,7 +10510,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.922949750782, 5.112150114863, 5.304725251504, 5.495725026663, VO C 5.648749816064, 5.826925206699, 5.930950144821, 6.000000000000, VO D 11*0.0D+00/ VO - DATA K_VO/ 40422 + DATA K_VO/ 61023 1 6.54564387D-05, 6.26040767D-02, 1.59064179D-01, 4.00127125D-01, VO 2 9.85224808D-01, 2.30970877D+00, 3.59355061D+00, 4.73627760D+00, VO 3 5.46269756D+00, 6.08999561D+00, 6.58052051D+00, 7.00618070D+00, VO @@ -10434,7 +10524,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.51166496D+01, 1.57073810D+01, 1.62045997D+01, 1.66253048D+01, VO C 1.69266578D+01, 1.72505340D+01, 1.74300925D+01, 1.75463625D+01, VO D 11*0.0D+00/ VO - DATA TK_CrO/ 40422 + DATA TK_CrO/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CrO 2 1.050575080262, 1.129675112516, 1.224199876752, 1.331074956322, CrO 3 1.402475143844, 1.474849891048, 1.615274796349, 1.766199897142, CrO @@ -10449,7 +10539,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.004349967038, 5.196775080746, 5.320774865842, 5.438299866181, CrO D 5.611975074365, 5.803474978461, 5.920999915439, 5.969275114709, CrO E 6.000000000000, 6*0.0D+00/ CrO - DATA K_CrO/ 40422 + DATA K_CrO/ 61023 1 -3.22929855D-05, 5.50632345D-02, 1.35292601D-01, 3.40273664D-01, CrO 2 8.41962585D-01, 1.99353477D+00, 3.14664172D+00, 4.21428900D+00, CrO 3 4.81441683D+00, 5.34658700D+00, 6.20339847D+00, 6.93046905D+00, CrO @@ -10464,7 +10554,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.54523424D+01, 1.60571446D+01, 1.63862242D+01, 1.66659625D+01, CrO D 1.70369343D+01, 1.74047820D+01, 1.76156838D+01, 1.76998333D+01, CrO E 1.77527435D+01, 6*0.0D+00/ CrO - DATA TK_MnO/ 40422 + DATA TK_MnO/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MnO 2 1.050425105283, 1.129200099072, 1.223174845946, 1.329799929532, MnO 3 1.403700169282, 1.476599929596, 1.610400147334, 1.774725087413, MnO @@ -10479,7 +10569,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.842449744496, 4.993725087596, 5.191199840615, 5.314499657260, MnO D 5.434475323374, 5.647425038330, 5.809550336930, 5.928725030555, MnO E 5.972074911334, 6.000000000000, 5*0.0D+00/ MnO - DATA K_MnO/ 40422 + DATA K_MnO/ 61023 1 -2.28676108D-05, 5.52093665D-02, 1.36282716D-01, 3.42565461D-01, MnO 2 8.48353128D-01, 2.00769343D+00, 3.16730414D+00, 4.24519000D+00, MnO 3 4.87221314D+00, 5.41163268D+00, 6.23697959D+00, 7.03306944D+00, MnO @@ -10494,7 +10584,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.48853138D+01, 1.54904166D+01, 1.61273803D+01, 1.64607013D+01, MnO D 1.67504494D+01, 1.72043497D+01, 1.75140242D+01, 1.77281187D+01, MnO E 1.78037834D+01, 1.78519857D+01, 5*0.0D+00/ MnO - DATA TK_FeO/ 40422 + DATA TK_FeO/ 61023 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, FeO 2 1.051324955161, 1.131525150993, 1.227899954204, 1.336700074900, FeO 3 1.409249829071, 1.481875069175, 1.622599936272, 1.776150117749, FeO @@ -10509,7 +10599,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.237325148576, 5.366725131697, 5.498625233888, 5.641275130617, FeO D 5.809050228514, 5.924400058561, 5.970575168592, 6.000000000000, FeO E 7*0.0D+00/ FeO - DATA K_FeO/ 40422 + DATA K_FeO/ 61023 1 1.03126664D-04, 5.62908003D-02, 1.38773404D-01, 3.49108486D-01, FeO 2 8.63979801D-01, 2.04203810D+00, 3.22457854D+00, 4.31362633D+00, FeO 3 4.92280981D+00, 5.45562861D+00, 6.31213660D+00, 7.04887493D+00, FeO @@ -10524,7 +10614,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.61630840D+01, 1.64770797D+01, 1.67642570D+01, 1.70476889D+01, FeO D 1.73557175D+01, 1.75562758D+01, 1.76346109D+01, 1.76840325D+01, FeO E 7*0.0D+00/ FeO - DATA TK_NiO/ 40422 + DATA TK_NiO/ 61023 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, NiO 2 1.055049818759, 1.141199898656, 1.244849875204, 1.360900152895, NiO 3 1.443025129018, 1.525850118500, 1.605300027865, 1.689625058374, NiO @@ -10538,7 +10628,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.808925184884, 4.887249847757, 5.069974695235, 5.260400173624, NiO C 5.383274862985, 5.498425264866, 5.660624985802, 5.813849777096, NiO D 5.926124999240, 5.971375031388, 6.000000000000, 8*0.0D+00/ NiO - DATA K_NiO/ 40422 + DATA K_NiO/ 61023 1 2.75411358D-05, 6.65540111D-02, 1.67675889D-01, 4.22926318D-01, NiO 2 1.04312525D+00, 2.45122602D+00, 3.84424323D+00, 5.09491443D+00, NiO 3 5.82370960D+00, 6.45330626D+00, 6.97518768D+00, 7.45722743D+00, NiO @@ -10552,7 +10642,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50997301D+01, 1.54195830D+01, 1.60551944D+01, 1.65911871D+01, NiO C 1.68885772D+01, 1.71421509D+01, 1.74686865D+01, 1.77533017D+01, NiO D 1.79512501D+01, 1.80290372D+01, 1.80777336D+01, 8*0.0D+00/ NiO - DATA TK_CuO/ 40422 + DATA TK_CuO/ 61023 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, CuO 2 1.050225138643, 1.128850089166, 1.221824818753, 1.327699873002, CuO 3 1.401800130390, 1.477699954869, 1.628025076895, 1.775450102022, CuO @@ -10566,7 +10656,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.116950181148, 5.225825244788, 5.356674891008, 5.481999959403, CuO C 5.639125159297, 5.806725020971, 5.923299826816, 5.970125245770, CuO D 6.000000000000, 10*0.0D+00/ CuO - DATA K_CuO/ 40422 + DATA K_CuO/ 61023 1 -4.63628251D-05, 5.32215039D-02, 1.30572392D-01, 3.29147244D-01, CuO 2 8.15222791D-01, 1.93260924D+00, 3.04259397D+00, 4.08095690D+00, CuO 3 4.69187824D+00, 5.23654990D+00, 6.12303097D+00, 6.80769008D+00, CuO @@ -10580,7 +10670,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.51933469D+01, 1.55358069D+01, 1.58962865D+01, 1.62013795D+01, CuO C 1.65431211D+01, 1.68721466D+01, 1.70856889D+01, 1.71687457D+01, CuO D 1.72210375D+01, 10*0.0D+00/ CuO - DATA TK_GaO/ 40422 + DATA TK_GaO/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, GaO 2 1.051149984351, 1.131100142834, 1.227024934588, 1.335550058079, GaO 3 1.409599839033, 1.483850116274, 1.628650087740, 1.779850215302, GaO @@ -10594,7 +10684,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.653425007093, 4.718499934570, 4.780549849331, 4.838349803111, GaO C 5.012074880478, 5.168874828493, 5.337574646676, 5.686650148799, GaO D 5.884075028790, 5.954300045749, 6.000000000000, 8*0.0D+00/ GaO - DATA K_GaO/ 40422 + DATA K_GaO/ 61023 1 -1.94709335D-05, 5.58261895D-02, 1.38459200D-01, 3.48749177D-01, GaO 2 8.62570506D-01, 2.03963736D+00, 3.22004018D+00, 4.31008219D+00, GaO 3 4.93321830D+00, 5.47754126D+00, 6.35404103D+00, 7.07484623D+00, GaO @@ -10608,7 +10698,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.37587566D+01, 1.40816525D+01, 1.43688713D+01, 1.46182946D+01, GaO C 1.52773408D+01, 1.57814311D+01, 1.62518007D+01, 1.70492032D+01, GaO D 1.74274058D+01, 1.75536370D+01, 1.76339583D+01, 8*0.0D+00/ GaO - DATA TK_GeO/ 40422 + DATA TK_GeO/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, GeO 2 1.051949850910, 1.133150186585, 1.230975042970, 1.341050179254, GeO 3 1.414899948077, 1.489724828419, 1.635900091130, 1.792650031889, GeO @@ -10622,7 +10712,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.797724701481, 4.876074819983, 5.047149713587, 5.246250146978, GeO C 5.373275299324, 5.492575297323, 5.655999939073, 5.810850285277, GeO D 5.924975179701, 5.970925108565, 6.000000000000, 8*0.0D+00/ GeO - DATA K_GeO/ 40422 + DATA K_GeO/ 61023 1 7.25266627D-05, 5.72367251D-02, 1.41816026D-01, 3.56664706D-01, GeO 2 8.82111799D-01, 2.08308043D+00, 3.28846767D+00, 4.39176531D+00, GeO 3 5.01113275D+00, 5.55771830D+00, 6.43821149D+00, 7.17868709D+00, GeO @@ -10636,7 +10726,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.45138716D+01, 1.48411296D+01, 1.54538963D+01, 1.60304070D+01, GeO C 1.63432929D+01, 1.66089745D+01, 1.69401789D+01, 1.72288736D+01, GeO D 1.74304383D+01, 1.75094989D+01, 1.75589890D+01, 8*0.0D+00/ GeO - DATA TK_AsO/ 40422 + DATA TK_AsO/ 61023 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, AsO 2 1.055724840334, 1.142999934875, 1.247324927563, 1.364074930224, AsO 3 1.444675171442, 1.525875119088, 1.602649958288, 1.684524919748, AsO @@ -10650,7 +10740,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.774774642934, 4.855399629374, 4.936550156068, 5.101550110298, AsO C 5.302599786011, 5.500774884765, 5.650999819655, 5.825950005716, AsO D 5.930950144821, 5.973099966781, 6.000000000000, 8*0.0D+00/ AsO - DATA K_AsO/ 40422 + DATA K_AsO/ 61023 1 2.05017059D-05, 6.21866442D-02, 1.57350296D-01, 3.96758969D-01, AsO 2 9.79035750D-01, 2.30066971D+00, 3.59958066D+00, 4.76652222D+00, AsO 3 5.43217125D+00, 6.00968599D+00, 6.48445031D+00, 6.92778265D+00, AsO @@ -10664,7 +10754,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.33150826D+01, 1.36652398D+01, 1.39856897D+01, 1.45490551D+01, AsO C 1.51101606D+01, 1.55699678D+01, 1.58771494D+01, 1.62047519D+01, AsO D 1.63902678D+01, 1.64629329D+01, 1.65088373D+01, 8*0.0D+00/ AsO - DATA TK_SeO/ 40422 + DATA TK_SeO/ 61023 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeO 2 1.052199809209, 1.133875205406, 1.231000043672, 1.341325183193, SeO 3 1.415624963749, 1.490624793095, 1.632950184032, 1.788049914782, SeO @@ -10678,7 +10768,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.063999745356, 5.261574971082, 5.493700099475, 5.646125259735, SeO C 5.817975049020, 5.927399788748, 5.971749967073, 6.000000000000, SeO D 11*0.0D+00/ SeO - DATA K_SeO/ 40422 + DATA K_SeO/ 61023 1 3.33692606D-06, 5.87300880D-02, 1.46072144D-01, 3.68090352D-01, SeO 2 9.10162304D-01, 2.14931313D+00, 3.37647185D+00, 4.51000393D+00, SeO 3 5.14777922D+00, 5.70765255D+00, 6.58407632D+00, 7.32877324D+00, SeO @@ -10692,7 +10782,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.46170115D+01, 1.52134992D+01, 1.57787855D+01, 1.60981231D+01, SeO C 1.64260457D+01, 1.66222158D+01, 1.66995668D+01, 1.67482761D+01, SeO D 11*0.0D+00/ SeO - DATA TK_BrO/ 40422 + DATA TK_BrO/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, BrO 2 1.051149984351, 1.131200144754, 1.225699912478, 1.332949996459, BrO 3 1.406774900203, 1.481150047986, 1.626225036832, 1.779450203860, BrO @@ -10707,7 +10797,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.253774848789, 5.377599614551, 5.490649905759, 5.643825199972, BrO D 5.814099736632, 5.925925032259, 5.971150069976, 6.000000000000, BrO E 7*0.0D+00/ BrO - DATA K_BrO/ 40422 + DATA K_BrO/ 61023 1 -4.94384444D-05, 5.59126248D-02, 1.38717795D-01, 3.49445452D-01, BrO 2 8.64333231D-01, 2.04517939D+00, 3.21178101D+00, 4.29523928D+00, BrO 3 4.92086755D+00, 5.46988314D+00, 6.35347146D+00, 7.08671629D+00, BrO @@ -10722,7 +10812,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.57584317D+01, 1.61076244D+01, 1.63907331D+01, 1.67337996D+01, BrO D 1.70758742D+01, 1.72844944D+01, 1.73660820D+01, 1.74174049D+01, BrO E 7*0.0D+00/ BrO - DATA TK_RbO/ 40422 + DATA TK_RbO/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, RbO 2 1.050725055242, 1.130175125075, 1.224074872996, 1.330524945370, RbO 3 1.404975195781, 1.480850039218, 1.630525123778, 1.784699829958, RbO @@ -10738,7 +10828,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.151975023489, 5.283900024529, 5.409749883318, 5.593774996289, RbO E 5.791099776283, 5.915899803397, 5.967249782410, 6.000000000000, RbO F 3*0.0D+00/ RbO - DATA K_RbO/ 40422 + DATA K_RbO/ 61023 1 2.08854408D-06, 5.60337400D-02, 1.37625136D-01, 3.46935692D-01, RbO 2 8.58636961D-01, 2.03378565D+00, 3.19742950D+00, 4.27827131D+00, RbO 3 4.91243082D+00, 5.47420919D+00, 6.38380941D+00, 7.11700012D+00, RbO @@ -10754,7 +10844,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.56283158D+01, 1.59814444D+01, 1.62812804D+01, 1.66723799D+01, RbO E 1.70485840D+01, 1.72707779D+01, 1.73595474D+01, 1.74154748D+01, RbO F 3*0.0D+00/ RbO - DATA TK_SrO/ 40422 + DATA TK_SrO/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SrO 2 1.051674896780, 1.132525170361, 1.228899983430, 1.337850097467, SrO 3 1.415674964851, 1.494624883848, 1.647325018169, 1.805499850659, SrO @@ -10769,7 +10859,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.843024846707, 4.986224905698, 5.188599825295, 5.316824959971, SrO D 5.438149892855, 5.611399956792, 5.800100176096, 5.919625004249, SrO E 5.968750004278, 6.000000000000, 5*0.0D+00/ SrO - DATA K_SrO/ 40422 + DATA K_SrO/ 61023 1 5.10648529D-05, 5.57715859D-02, 1.38434519D-01, 3.48688520D-01, SrO 2 8.62292896D-01, 2.03851223D+00, 3.20910835D+00, 4.28877980D+00, SrO 3 4.93272341D+00, 5.49777699D+00, 6.39214651D+00, 7.11661476D+00, SrO @@ -10784,35 +10874,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.41311132D+01, 1.46749669D+01, 1.52993999D+01, 1.56311422D+01, SrO D 1.59121968D+01, 1.62730685D+01, 1.66284715D+01, 1.68396320D+01, SrO E 1.69240590D+01, 1.69771547D+01, 5*0.0D+00/ SrO - DATA TK_YO/ 40422 + DATA TK_YO/ 61023 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021224996228, YO - 2 1.054224799183, 1.139049851978, 1.240799769663, 1.354950022862, YO - 3 1.431899863658, 1.508775195714, 1.659324816617, 1.820550205317, YO - 4 1.978124960474, 2.102599946633, 2.225200358078, 2.333725252997, YO - 5 2.436500149370, 2.547849742910, 2.727774911710, 2.874925021710, YO - 6 3.032925199813, 3.214074955239, 3.355424624611, 3.483624894986, YO - 7 3.624850007616, 3.686025257641, 3.749650047148, 3.816324859551, YO - 8 3.878074699490, 4.002499571355, 4.072125158219, 4.136774932311, YO - 9 4.197300192363, 4.257249749584, 4.348300021305, 4.385050212354, YO - A 4.425850041807, 4.490899958490, 4.555050297252, 4.615649912058, YO - B 4.693549944341, 4.777300097904, 4.863050107414, 4.947625213704, YO - C 5.156425037977, 5.346749981471, 5.521975115159, 5.720175259184, YO - D 5.868675110711, 5.949674870307, 6.000000000000, 8*0.0D+00/ YO - DATA K_YO/ 40422 + 2 1.054224799183, 1.139074852631, 1.240824770224, 1.355000023871, YO + 3 1.431949864923, 1.508825197003, 1.659399818316, 1.820650207649, YO + 4 1.978249963517, 2.102749921375, 2.225275344527, 2.333775244137, YO + 5 2.436525145082, 2.547849742910, 2.727749915683, 2.874850033723, YO + 6 3.032850212833, 3.214024944823, 3.355399618921, 3.483599899312, YO + 7 3.624825012155, 3.686000261946, 3.749625051431, 3.816299854410, YO + 8 3.878024688589, 4.002474575641, 4.072100152976, 4.136724940942, YO + 9 4.197225176418, 4.257174762512, 4.348325026436, 4.385100204028, YO + A 4.425900033589, 4.490899958490, 4.555075292901, 4.615674917366, YO + B 4.693624931485, 4.777375113982, 4.863150089977, 4.947725196678, YO + C 5.156625078863, 5.346874960746, 5.522075097929, 5.720150263800, YO + D 5.868550131038, 5.949624878514, 6.000000000000, 8*0.0D+00/ YO + DATA K_YO/ 61023 1 -5.05871344D-05, 6.06045761D-02, 1.51696837D-01, 3.82760867D-01, YO - 2 9.44988759D-01, 2.22454526D+00, 3.49299798D+00, 4.64112214D+00, YO - 3 5.28423909D+00, 5.84129880D+00, 6.73675040D+00, 7.48561716D+00, YO - 4 8.07753937D+00, 8.47970863D+00, 8.83748200D+00, 9.13232766D+00, YO - 5 9.39770367D+00, 9.67115885D+00, 1.00751342D+01, 1.03619147D+01, YO - 6 1.06226519D+01, 1.08665879D+01, 1.10242629D+01, 1.11542890D+01, YO - 7 1.13103389D+01, 1.13918160D+01, 1.14885446D+01, 1.16019038D+01, YO - 8 1.17144173D+01, 1.19459825D+01, 1.20700339D+01, 1.21788528D+01, YO - 9 1.22760619D+01, 1.23723634D+01, 1.25421884D+01, 1.26293403D+01, YO - A 1.27444216D+01, 1.29692980D+01, 1.32288875D+01, 1.34896206D+01, YO - B 1.38238368D+01, 1.41656377D+01, 1.44901663D+01, 1.47846322D+01, YO - C 1.54152641D+01, 1.58940864D+01, 1.62757084D+01, 1.66598954D+01, YO - D 1.69253146D+01, 1.70643546D+01, 1.71491235D+01, 8*0.0D+00/ YO - DATA TK_ZrO/ 40422 + 2 9.44988759D-01, 2.22489029D+00, 3.49327877D+00, 4.64157126D+00, YO + 3 5.28462751D+00, 5.84163651D+00, 6.73714292D+00, 7.48603043D+00, YO + 4 8.07796808D+00, 8.48016664D+00, 8.83769189D+00, 9.13245978D+00, YO + 5 9.39776673D+00, 9.67115885D+00, 1.00750820D+01, 1.03617794D+01, YO + 6 1.06225394D+01, 1.08665276D+01, 1.10242368D+01, 1.11542636D+01, YO + 7 1.13103077D+01, 1.13917802D+01, 1.14885030D+01, 1.16018540D+01, YO + 8 1.17143080D+01, 1.19458539D+01, 1.20698315D+01, 1.21785144D+01, YO + 9 1.22755752D+01, 1.23717487D+01, 1.25415537D+01, 1.26286994D+01, YO + A 1.27437183D+01, 1.29683079D+01, 1.32278809D+01, 1.34885111D+01, YO + B 1.38228131D+01, 1.41644808D+01, 1.44889786D+01, 1.47833339D+01, YO + C 1.54140300D+01, 1.58925088D+01, 1.62739924D+01, 1.66578888D+01, YO + D 1.69231169D+01, 1.70622811D+01, 1.71471304D+01, 8*0.0D+00/ YO + DATA TK_ZrO/ 61023 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, ZrO 2 1.056299858713, 1.144324968085, 1.250275025735, 1.368799857013, ZrO 3 1.451124831212, 1.532099872441, 1.605575031711, 1.679974836832, ZrO @@ -10826,7 +10916,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.687999928338, 4.769725387012, 4.852075031631, 4.932349910983, ZrO C 5.153300011100, 5.327550336073, 5.513399995448, 5.662700359085, ZrO D 5.843149861223, 5.937000077389, 6.000000000000, 8*0.0D+00/ ZrO - DATA K_ZrO/ 40422 + DATA K_ZrO/ 61023 1 5.20902245D-05, 6.59484242D-02, 1.66284940D-01, 4.18580276D-01, ZrO 2 1.03231990D+00, 2.42067755D+00, 3.79003349D+00, 5.01419195D+00, ZrO 3 5.71355628D+00, 6.30453847D+00, 6.77171493D+00, 7.18904961D+00, ZrO @@ -10840,7 +10930,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35210401D+01, 1.38319663D+01, 1.41236148D+01, 1.43866501D+01, ZrO C 1.50166995D+01, 1.54366698D+01, 1.58301578D+01, 1.61165309D+01, ZrO D 1.64380424D+01, 1.65975967D+01, 1.67024765D+01, 8*0.0D+00/ ZrO - DATA TK_NbO/ 40422 + DATA TK_NbO/ 61023 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023050037546, NbO 2 1.058924928636, 1.151475133127, 1.262049890916, 1.384800217435, NbO 3 1.483200102391, 1.584875046960, 1.675575097244, 1.765474880327, NbO @@ -10854,7 +10944,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.827550317634, 4.903624961918, 5.000549909409, 5.120074906776, NbO C 5.298299828383, 5.478624768987, 5.649574677799, 5.818574947239, NbO D 5.928274935664, 5.972149898471, 6.000000000000, 8*0.0D+00/ NbO - DATA K_NbO/ 40422 + DATA K_NbO/ 61023 1 -8.56402403D-05, 6.02340793D-02, 1.53455714D-01, 3.86360685D-01, NbO 2 9.51987387D-01, 2.23154660D+00, 3.47698354D+00, 4.57791471D+00, NbO 3 5.29512996D+00, 5.91735475D+00, 6.39387335D+00, 6.81166426D+00, NbO @@ -10868,37 +10958,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.47309684D+01, 1.49879997D+01, 1.52885067D+01, 1.56236806D+01, NbO C 1.60654884D+01, 1.64582105D+01, 1.67932310D+01, 1.70988953D+01, NbO D 1.72875144D+01, 1.73612826D+01, 1.74076804D+01, 8*0.0D+00/ NbO - DATA TK_InO/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, InO - 2 1.051774880100, 1.132775176851, 1.229249993659, 1.338900130064, InO - 3 1.415374958236, 1.492999838940, 1.641799912593, 1.786924884056, InO - 4 1.945625178587, 2.104499626704, 2.254124943116, 2.480299589565, InO - 5 2.633599943036, 2.777825088227, 2.950524924154, 3.111775033493, InO - 6 3.276800003067, 3.436450174788, 3.550175167703, 3.659524929423, InO - 7 3.748275282728, 3.838949928404, 3.909549920683, 3.965400092408, InO - 8 4.016375119568, 4.061475175652, 4.104799582017, 4.166124777685, InO - 9 4.231249804282, 4.306600033745, 4.351400151627, 4.397475033109, InO - A 4.439849596710, 4.481249822800, 4.538075294085, 4.604299652243, InO - B 4.658950028694, 4.715725034432, 4.785399930545, 4.856074775518, InO - C 5.011774929871, 5.114624834606, 5.224625294791, 5.357400045752, InO - D 5.480974738253, 5.647724987848, 5.804175129305, 5.922499658273, InO - E 5.969975261950, 6.000000000000, 5*0.0D+00/ InO - DATA K_InO/ 40422 - 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55093403D-01, InO - 2 8.78701616D-01, 2.07667610D+00, 3.26720719D+00, 4.36978945D+00, InO - 3 5.01189144D+00, 5.57674641D+00, 6.46575236D+00, 7.15054868D+00, InO - 4 7.75960217D+00, 8.27138653D+00, 8.68977917D+00, 9.22648755D+00, InO - 5 9.52842504D+00, 9.77199417D+00, 1.00292196D+01, 1.02555206D+01, InO - 6 1.04792935D+01, 1.06799771D+01, 1.08088036D+01, 1.09205120D+01, InO - 7 1.10031373D+01, 1.10838842D+01, 1.11521193D+01, 1.12184711D+01, InO - 8 1.12962027D+01, 1.13826862D+01, 1.14820895D+01, 1.16460122D+01, InO - 9 1.18408709D+01, 1.20869595D+01, 1.22477939D+01, 1.24305284D+01, InO - A 1.26173177D+01, 1.28166820D+01, 1.31098938D+01, 1.34618267D+01, InO - B 1.37467592D+01, 1.40295365D+01, 1.43533489D+01, 1.46545416D+01, InO - C 1.52297561D+01, 1.55541091D+01, 1.58626876D+01, 1.61938491D+01, InO - D 1.64710171D+01, 1.68103573D+01, 1.71028274D+01, 1.73121428D+01, InO - E 1.73938873D+01, 1.74450157D+01, 5*0.0D+00/ InO - DATA TK_SnO/ 40422 + DATA TK_InO/ 61023 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, InO + 2 1.051824871760, 1.132900180096, 1.229475000235, 1.339200139377, InO + 3 1.415799967608, 1.493499852758, 1.642524932770, 1.787974912556, InO + 4 1.946675212516, 2.105124568109, 2.254600045402, 2.480024531421, InO + 5 2.632749761311, 2.777525138370, 2.950474913333, 3.113125086976, InO + 6 3.280124770587, 3.439549661296, 3.553750048217, 3.662475376429, InO + 7 3.751474745547, 3.841974811931, 3.911175102538, 3.969300114394, InO + 8 4.020700356540, 4.065349643518, 4.108349923519, 4.168749819950, InO + 9 4.232850023475, 4.307549892535, 4.351425147724, 4.396850141210, InO + A 4.439299694523, 4.480974764100, 4.537825334639, 4.604199669234, InO + B 4.658925032606, 4.715800021069, 4.785825021444, 4.856774927074, InO + C 5.013500020907, 5.115699918755, 5.225625276419, 5.358049974280, InO + D 5.481449840737, 5.648149916620, 5.804475193952, 5.922599679341, InO + E 5.970000267208, 6.000000000000, 5*0.0D+00/ InO + DATA K_InO/ 61023 + 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55522509D-01, InO + 2 8.79504820D-01, 2.07837454D+00, 3.26972238D+00, 4.37249503D+00, InO + 3 5.01520832D+00, 5.58013361D+00, 6.46956542D+00, 7.15499655D+00, InO + 4 7.76326361D+00, 8.27325038D+00, 8.69102377D+00, 9.22590174D+00, InO + 5 9.52688122D+00, 9.77152114D+00, 1.00291482D+01, 1.02573891D+01, InO + 6 1.04836683D+01, 1.06836560D+01, 1.08126436D+01, 1.09233616D+01, InO + 7 1.10059668D+01, 1.10863084D+01, 1.11527638D+01, 1.12212306D+01, InO + 8 1.12991237D+01, 1.13839539D+01, 1.14813902D+01, 1.16406149D+01, InO + 9 1.18300853D+01, 1.20722036D+01, 1.22289909D+01, 1.24083748D+01, InO + A 1.25948179D+01, 1.27950601D+01, 1.30880659D+01, 1.34406246D+01, InO + B 1.37258923D+01, 1.40091339D+01, 1.43344818D+01, 1.46366602D+01, InO + C 1.52148927D+01, 1.55367375D+01, 1.58448381D+01, 1.61749468D+01, InO + D 1.64516559D+01, 1.67908550D+01, 1.70830789D+01, 1.72920457D+01, InO + E 1.73736663D+01, 1.74247559D+01, 5*0.0D+00/ InO + DATA TK_SnO/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, SnO 2 1.052274796699, 1.134075210598, 1.232425083706, 1.343225076987, SnO 3 1.417375002339, 1.491924815300, 1.636949914709, 1.791525007424, SnO @@ -10913,7 +11003,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.058175023571, 5.260675126220, 5.494324989559, 5.648074929190, SnO D 5.819724752160, 5.928024882946, 5.971999924197, 6.000000000000, SnO E 7*0.0D+00/ SnO - DATA K_SnO/ 40422 + DATA K_SnO/ 61023 1 -1.00408683D-04, 5.64198857D-02, 1.40918484D-01, 3.54603959D-01, SnO 2 8.77213394D-01, 2.07216862D+00, 3.26809151D+00, 4.36319180D+00, SnO 3 4.97611183D+00, 5.51307575D+00, 6.37614768D+00, 7.10024854D+00, SnO @@ -10928,37 +11018,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.52188958D+01, 1.57941135D+01, 1.63358899D+01, 1.66461869D+01, SnO D 1.69644919D+01, 1.71544727D+01, 1.72297676D+01, 1.72772286D+01, SnO E 7*0.0D+00/ SnO - DATA TK_SbO/ 40422 + DATA TK_SbO/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, SbO - 2 1.053949792804, 1.138449836308, 1.238899939495, 1.351949960683, SbO - 3 1.431524854166, 1.512249868005, 1.589750160313, 1.672650147571, SbO - 4 1.751925048940, 1.838225096291, 1.920275082256, 2.002124644612, SbO - 5 2.110824845939, 2.219975244087, 2.323550065287, 2.426025034460, SbO - 6 2.665824826955, 2.845900103365, 3.025524736961, 3.208825221727, SbO - 7 3.336749750103, 3.460649929362, 3.564249694108, 3.639550232183, SbO - 8 3.711949721091, 3.863924962230, 3.942000029412, 4.021700190763, SbO - 9 4.096450016033, 4.192375075522, 4.325074819961, 4.373375265577, SbO - A 4.425500099335, 4.482150014912, 4.541449717164, 4.597349860193, SbO - B 4.676974861820, 4.762099865934, 4.833450314974, 4.902700117076, SbO - C 5.064149721079, 5.258474915563, 5.380275075279, 5.496700236204, SbO - D 5.651099840963, 5.822350183278, 5.929000088544, 5.972374859882, SbO + 2 1.053974793384, 1.138524838266, 1.238999922423, 1.352099964156, SbO + 3 1.431724859228, 1.512499828083, 1.589950166664, 1.673075156579, SbO + 4 1.752250059367, 1.838750111695, 1.920725093042, 2.002674619824, SbO + 5 2.111124907051, 2.220225212068, 2.323550065287, 2.425775076160, SbO + 6 2.665849822849, 2.846300035887, 3.025899817790, 3.209225153840, SbO + 7 3.336449800731, 3.460924884495, 3.564674621600, 3.640225292010, SbO + 8 3.712499632443, 3.864799817767, 3.943000046704, 4.022725019952, SbO + 9 4.097474849691, 4.193499942172, 4.325824979712, 4.374025154010, SbO + A 4.425925029480, 4.482100004239, 4.541624685223, 4.597599857269, SbO + B 4.677374791931, 4.762549808519, 4.833950228009, 4.903250024820, SbO + C 5.064674636108, 5.258724969171, 5.380400053971, 5.496775252322, SbO + D 5.651174856945, 5.822425198526, 5.929025093816, 5.972374859882, SbO E 6.000000000000, 6*0.0D+00/ SbO - DATA K_SbO/ 40422 + DATA K_SbO/ 61023 1 -1.09978781D-04, 6.00260149D-02, 1.51030547D-01, 3.80551091D-01, SbO - 2 9.39453251D-01, 2.21398914D+00, 3.46814559D+00, 4.60957033D+00, SbO - 3 5.27620985D+00, 5.85908507D+00, 6.34517781D+00, 6.79940333D+00, SbO - 4 7.18163431D+00, 7.55092961D+00, 7.86566602D+00, 8.15127742D+00, SbO - 5 8.49554989D+00, 8.80863952D+00, 9.08016578D+00, 9.32643590D+00, SbO - 6 9.81828330D+00, 1.01092736D+01, 1.03314973D+01, 1.04926915D+01, SbO - 7 1.05760084D+01, 1.06466849D+01, 1.07080183D+01, 1.07577252D+01, SbO - 8 1.08101995D+01, 1.09252599D+01, 1.09777856D+01, 1.10242022D+01, SbO - 9 1.10689378D+01, 1.11556093D+01, 1.14024552D+01, 1.15457166D+01, SbO - A 1.17387571D+01, 1.19914085D+01, 1.22900581D+01, 1.25856646D+01, SbO - B 1.30025606D+01, 1.34207727D+01, 1.37425783D+01, 1.40294401D+01, SbO - C 1.46105632D+01, 1.51803485D+01, 1.54844313D+01, 1.57470722D+01, SbO - D 1.60638357D+01, 1.63851617D+01, 1.65739506D+01, 1.66488150D+01, SbO - E 1.66959949D+01, 6*0.0D+00/ SbO - DATA TK_TeO/ 40422 + 2 9.39864437D-01, 2.21502444D+00, 3.46927167D+00, 4.61092413D+00, SbO + 3 5.27776305D+00, 5.86076122D+00, 6.34635030D+00, 6.80157890D+00, SbO + 4 7.18311025D+00, 7.55304756D+00, 7.86730825D+00, 8.15311340D+00, SbO + 5 8.49645235D+00, 8.80932349D+00, 9.08016578D+00, 9.32586156D+00, SbO + 6 9.81832839D+00, 1.01098440D+01, 1.03318911D+01, 1.04929820D+01, SbO + 7 1.05758307D+01, 1.06468409D+01, 1.07082846D+01, 1.07581942D+01, SbO + 8 1.08106126D+01, 1.09258875D+01, 1.09783902D+01, 1.10246848D+01, SbO + 9 1.10692917D+01, 1.11557913D+01, 1.14010790D+01, 1.15436728D+01, SbO + A 1.17354625D+01, 1.19853681D+01, 1.22845068D+01, 1.25800265D+01, SbO + B 1.29970832D+01, 1.34149279D+01, 1.37364994D+01, 1.40231667D+01, SbO + C 1.46034628D+01, 1.51719360D+01, 1.54755460D+01, 1.57379775D+01, SbO + D 1.60546535D+01, 1.63759137D+01, 1.65645865D+01, 1.66393992D+01, SbO + E 1.66865743D+01, 6*0.0D+00/ SbO + DATA TK_TeO/ 61023 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021049993128, TeO 2 1.053774788744, 1.138024825208, 1.237900110214, 1.350399924790, TeO 3 1.429249799996, 1.509350210542, 1.585225054598, 1.666724998666, TeO @@ -10972,7 +11062,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.902125067774, 5.068374972202, 5.247500414753, 5.482325029524, TeO C 5.643850205320, 5.825424897495, 5.929725241425, 5.972674875875, TeO D 6.000000000000, 10*0.0D+00/ TeO - DATA K_TeO/ 40422 + DATA K_TeO/ 61023 1 2.66093730D-05, 6.31542766D-02, 1.58207401D-01, 3.98205390D-01, TeO 2 9.83082491D-01, 2.31665379D+00, 3.62491954D+00, 4.81612406D+00, TeO 3 5.50855417D+00, 6.11458351D+00, 6.61328202D+00, 7.08135142D+00, TeO @@ -10986,35 +11076,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.45081508D+01, 1.51340493D+01, 1.56866889D+01, 1.62757144D+01, TeO C 1.66202787D+01, 1.69692475D+01, 1.71567973D+01, 1.72319376D+01, TeO D 1.72791924D+01, 10*0.0D+00/ TeO - DATA TK_IO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, IO - 2 1.051149984351, 1.131225145233, 1.225874915398, 1.333325006259, IO - 3 1.408749814840, 1.485000140835, 1.635725120534, 1.791950017106, IO - 4 1.948025147598, 2.058300067163, 2.170325004050, 2.283100169194, IO - 5 2.387024885242, 2.731099783481, 2.966449912193, 3.117225234726, IO - 6 3.263224966159, 3.402325127683, 3.536550175392, 3.673174784178, IO - 7 3.826375093982, 3.916424733235, 4.010200205095, 4.052699803360, IO - 8 4.094925235596, 4.176000028740, 4.222624865585, 4.270225413364, IO - 9 4.320924894099, 4.387649837586, 4.430075296123, 4.470250237233, IO - A 4.558300043735, 4.631874794431, 4.707000345097, 4.789450061049, IO - B 4.873425278332, 5.034749900797, 5.140550244430, 5.248950169233, IO - C 5.378399783753, 5.499075164190, 5.660875040310, 5.812649971324, IO - D 5.925700069404, 5.971200061401, 6.000000000000, 8*0.0D+00/ IO - DATA K_IO/ 40422 - 1 5.43079989D-05, 5.55856645D-02, 1.37754004D-01, 3.46863610D-01, IO - 2 8.57814617D-01, 2.03007486D+00, 3.18966182D+00, 4.26678678D+00, IO - 3 4.90016170D+00, 5.45630319D+00, 6.35838341D+00, 7.08966628D+00, IO - 4 7.68103833D+00, 8.04114648D+00, 8.37056851D+00, 8.67127309D+00, IO - 5 8.92325151D+00, 9.59082244D+00, 9.90268597D+00, 1.00415900D+01, IO - 6 1.01376438D+01, 1.02059803D+01, 1.02622095D+01, 1.03172245D+01, IO - 7 1.03768900D+01, 1.04091141D+01, 1.04422908D+01, 1.04602364D+01, IO - 8 1.04837084D+01, 1.05648314D+01, 1.06496812D+01, 1.07766616D+01, IO - 9 1.09604297D+01, 1.12742722D+01, 1.15111603D+01, 1.17569681D+01, IO - A 1.23373653D+01, 1.28256496D+01, 1.32970733D+01, 1.37693158D+01, IO - B 1.41995795D+01, 1.48976055D+01, 1.52795921D+01, 1.56221841D+01, IO - C 1.59804210D+01, 1.62759946D+01, 1.66296348D+01, 1.69294898D+01, IO - D 1.71384832D+01, 1.72198951D+01, 1.72707348D+01, 8*0.0D+00/ IO - DATA TK_BaO/ 40422 + DATA TK_IO/ 61023 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020049975413, IO + 2 1.051199976011, 1.131350147633, 1.226074918735, 1.333625014099, IO + 3 1.409174826937, 1.485600155179, 1.636599973516, 1.792850034891, IO + 4 1.949049968807, 2.059100237259, 2.171149870200, 2.283875040286, IO + 5 2.387549817258, 2.731024768118, 2.965275116932, 3.116825154139, IO + 6 3.263500023892, 3.402650139880, 3.537050277241, 3.673674895081, IO + 7 3.827175267397, 3.917174612799, 4.010975074912, 4.053499978950, IO + 8 4.095800121519, 4.176999862418, 4.223700096283, 4.271600194597, IO + 9 4.323525044012, 4.388800092113, 4.431150112012, 4.471200072799, IO + A 4.558775146375, 4.632724730473, 4.708250330022, 4.790999798028, IO + B 4.874975009785, 5.035524970414, 5.135825096399, 5.242925241142, IO + C 5.369374977321, 5.486725030904, 5.641000178679, 5.812425008769, IO + D 5.925275139568, 5.970900112853, 6.000000000000, 8*0.0D+00/ IO + DATA K_IO/ 61023 + 1 5.43079989D-05, 5.60249406D-02, 1.38188914D-01, 3.47287531D-01, IO + 2 8.58608842D-01, 2.03175785D+00, 3.19188588D+00, 4.26949010D+00, IO + 3 4.90348236D+00, 5.46038178D+00, 6.36298343D+00, 7.09342022D+00, IO + 4 7.68457622D+00, 8.04361993D+00, 8.37287551D+00, 8.67323959D+00, IO + 5 8.92446445D+00, 9.59070436D+00, 9.90142141D+00, 1.00412798D+01, IO + 6 1.01377968D+01, 1.02061238D+01, 1.02624123D+01, 1.03174247D+01, IO + 7 1.03771871D+01, 1.04093721D+01, 1.04425581D+01, 1.04605242D+01, IO + 8 1.04840397D+01, 1.05651120D+01, 1.06497175D+01, 1.07769142D+01, IO + 9 1.09649611D+01, 1.12715674D+01, 1.15073235D+01, 1.17517082D+01, IO + A 1.23274198D+01, 1.28168950D+01, 1.32894228D+01, 1.37617568D+01, IO + B 1.41904709D+01, 1.48831277D+01, 1.52457374D+01, 1.55860490D+01, IO + C 1.59384456D+01, 1.62284332D+01, 1.65694033D+01, 1.69099735D+01, IO + D 1.71185527D+01, 1.72001745D+01, 1.72515319D+01, 8*0.0D+00/ IO + DATA TK_BaO/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, BaO 2 1.052349784189, 1.134275215789, 1.231375054207, 1.341725188923, BaO 3 1.417174997929, 1.492849834795, 1.638999846197, 1.787949911813, BaO @@ -11029,7 +11119,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.880150108568, 5.037625368096, 5.242325275974, 5.372350396672, BaO D 5.493975051112, 5.646125259735, 5.813424845885, 5.925850044640, BaO E 5.971150069976, 6.000000000000, 5*0.0D+00/ BaO - DATA K_BaO/ 40422 + DATA K_BaO/ 61023 1 -1.09506415D-04, 5.60790447D-02, 1.40082075D-01, 3.52938358D-01, BaO 2 8.73263860D-01, 2.06282408D+00, 3.23785845D+00, 4.32525940D+00, BaO 3 4.94666381D+00, 5.48862142D+00, 6.35208267D+00, 7.04741544D+00, BaO @@ -11044,33 +11134,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.45484159D+01, 1.50934543D+01, 1.56733532D+01, 1.59868303D+01, BaO D 1.62522745D+01, 1.65563153D+01, 1.68648636D+01, 1.70613703D+01, BaO E 1.71386475D+01, 1.71873710D+01, 5*0.0D+00/ BaO - DATA TK_LaO/ 40422 + DATA TK_LaO/ 61023 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, LaO - 2 1.054899814841, 1.140749890456, 1.243799845100, 1.359925136124, LaO - 3 1.439075032064, 1.519499955070, 1.673225159758, 1.825324833607, LaO - 4 1.986825163577, 2.157325251862, 2.325324886143, 2.709475137967, LaO - 5 2.842874809743, 2.997675395424, 3.106224803265, 3.220925107134, LaO - 6 3.371975300191, 3.474575289851, 3.560300355728, 3.640175300050, LaO - 7 3.812924934824, 3.911775234444, 4.016175151123, 4.104449640224, LaO - 8 4.198974981193, 4.278849933028, 4.361349938855, 4.396600184450, LaO - 9 4.433775152953, 4.491850164263, 4.554050103313, 4.611349956152, LaO - A 4.690174629372, 4.772150086249, 4.851725090643, 4.926949862108, LaO - B 5.162500370248, 5.342974828247, 5.525749792744, 5.842474720399, LaO - C 5.936875098098, 6.000000000000, 13*0.0D+00/ LaO - DATA K_LaO/ 40422 + 2 1.054899814841, 1.140774890912, 1.243849846533, 1.360000137427, LaO + 3 1.439200033485, 1.519624957909, 1.673400163467, 1.825524834830, LaO + 4 1.987050167173, 2.157475284407, 2.325399901629, 2.711099865147, LaO + 5 2.843474935516, 2.998150314638, 3.106574880739, 3.221150070609, LaO + 6 3.371950295115, 3.474400251363, 3.560175376356, 3.640075316130, LaO + 7 3.812774959963, 3.911675212460, 4.016175151123, 4.104424644381, LaO + 8 4.198949985493, 4.278849933028, 4.361324933554, 4.396600184450, LaO + 9 4.433825163626, 4.491825158848, 4.554075108645, 4.611399967039, LaO + A 4.690249645338, 4.772250069594, 4.851775082213, 4.926874875456, LaO + B 5.162725333098, 5.343299899406, 5.525899824653, 5.842399732992, LaO + C 5.936850102240, 6.000000000000, 13*0.0D+00/ LaO + DATA K_LaO/ 61023 1 1.16672090D-04, 6.11923204D-02, 1.53582226D-01, 3.87099203D-01, LaO - 2 9.55672838D-01, 2.24677670D+00, 3.52465468D+00, 4.68300467D+00, LaO - 3 5.33665952D+00, 5.90979862D+00, 6.80501094D+00, 7.50127973D+00, LaO - 4 8.10276627D+00, 8.63566242D+00, 9.08828063D+00, 9.93226949D+00, LaO - 5 1.01843608D+01, 1.04638308D+01, 1.06574230D+01, 1.08626887D+01, LaO - 6 1.11296819D+01, 1.13026482D+01, 1.14390341D+01, 1.15596567D+01, LaO - 7 1.18122408D+01, 1.19617937D+01, 1.21249182D+01, 1.22611167D+01, LaO - 8 1.23997536D+01, 1.25168719D+01, 1.26631464D+01, 1.27432177D+01, LaO - 9 1.28430353D+01, 1.30305775D+01, 1.32635723D+01, 1.34918844D+01, LaO - A 1.38054780D+01, 1.41158271D+01, 1.43962727D+01, 1.46424297D+01, LaO - B 1.53107695D+01, 1.57401216D+01, 1.61221485D+01, 1.67023885D+01, LaO - C 1.68625262D+01, 1.69674130D+01, 13*0.0D+00/ LaO - DATA TK_TbO/ 40422 + 2 9.55672838D-01, 2.24712032D+00, 3.52521259D+00, 4.68367158D+00, LaO + 3 5.33761716D+00, 5.91062648D+00, 6.80590639D+00, 7.50210064D+00, LaO + 4 8.10352971D+00, 8.63609561D+00, 9.08846928D+00, 9.93543129D+00, LaO + 5 1.01854651D+01, 1.04646782D+01, 1.06580483D+01, 1.08630912D+01, LaO + 6 1.11296386D+01, 1.13023617D+01, 1.14388408D+01, 1.15595088D+01, LaO + 7 1.18120164D+01, 1.19616237D+01, 1.21248491D+01, 1.22609042D+01, LaO + 8 1.23993503D+01, 1.25162795D+01, 1.26622228D+01, 1.27422167D+01, LaO + 9 1.28420388D+01, 1.30291227D+01, 1.32620608D+01, 1.34902563D+01, LaO + A 1.38036519D+01, 1.41137934D+01, 1.43937957D+01, 1.46393365D+01, LaO + B 1.53079726D+01, 1.57372039D+01, 1.61186175D+01, 1.66982387D+01, LaO + C 1.68584275D+01, 1.69633359D+01, 13*0.0D+00/ LaO + DATA TK_TbO/ 61023 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, TbO 2 1.053224775986, 1.136399997666, 1.231425055612, 1.349049894125, TbO 3 1.485325148605, 1.632500171230, 1.790174976667, 1.949999803099, TbO @@ -11084,7 +11174,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.818599939745, 4.889350205470, 5.063024903159, 5.269875423181, TbO C 5.508774959634, 5.814799623333, 5.926549929076, 6.000000000000, TbO D 11*0.0D+00/ TbO - DATA K_TbO/ 40422 + DATA K_TbO/ 61023 1 -5.44220075D-06, 6.65055628D-02, 1.65908350D-01, 4.18271558D-01, TbO 2 1.03331822D+00, 2.43271723D+00, 3.76193223D+00, 5.08952090D+00, TbO 3 6.29074597D+00, 7.28992292D+00, 8.11906354D+00, 8.79005710D+00, TbO @@ -11098,37 +11188,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.63551377D+01, 1.66099153D+01, 1.71510386D+01, 1.76785988D+01, TbO C 1.81873956D+01, 1.87498853D+01, 1.89404107D+01, 1.90627216D+01, TbO D 11*0.0D+00/ TbO - DATA TK_LuO/ 40422 + DATA TK_LuO/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, LuO - 2 1.053924792224, 1.138274831737, 1.239099905351, 1.353199987545, LuO - 3 1.431674857962, 1.510500147459, 1.662899928364, 1.815425074418, LuO - 4 1.972799867309, 2.115024761292, 2.255100113773, 2.365124808793, LuO - 5 2.513475010776, 2.633524927002, 2.773299916599, 2.914175089488, LuO - 6 3.020575361669, 3.126099823240, 3.334025201434, 3.525049618944, LuO - 7 3.654574805196, 3.746675238248, 3.832325424061, 3.887274840630, LuO - 8 3.945424776977, 4.005724982731, 4.078275212702, 4.126999664670, LuO - 9 4.180400236215, 4.230349603536, 4.276875027235, 4.352749937501, LuO - A 4.385750095792, 4.420424991508, 4.460999881082, 4.499550084735, LuO - B 4.548674923465, 4.604549609764, 4.678099898736, 4.752149649977, LuO - C 4.827850272072, 4.903949907403, 5.097199896773, 5.270750321682, LuO - D 5.478474795288, 5.640050344713, 5.824749850276, 5.930125279073, LuO - E 5.972799902612, 6.000000000000, 5*0.0D+00/ LuO - DATA K_LuO/ 40422 + 2 1.053924792224, 1.138299832390, 1.239149896815, 1.353299989563, LuO + 3 1.431799861126, 1.510675119514, 1.663124932019, 1.815725083247, LuO + 4 1.973124872821, 2.115424846760, 2.255575029395, 2.633049825449, LuO + 5 2.773199934099, 2.914749991690, 3.021450223702, 3.126899682321, LuO + 6 3.329500005098, 3.426599932213, 3.524699660494, 3.603149859400, LuO + 7 3.680150271907, 3.852949877240, 3.946725045931, 4.018825223242, LuO + 8 4.082700420893, 4.131774827922, 4.180675190248, 4.230374609112, LuO + 9 4.277000054082, 4.353499810324, 4.386125033348, 4.420374999646, LuO + A 4.460899897985, 4.499525088876, 4.548674923465, 4.604574605517, LuO + B 4.678174914817, 4.752249633591, 4.828050241698, 4.904274852888, LuO + C 5.097824913802, 5.271125257942, 5.478499790904, 5.640075340344, LuO + D 5.824799842198, 5.930150275005, 5.972799902612, 6.000000000000, LuO + E 7*0.0D+00/ LuO + DATA K_LuO/ 61023 1 2.17245974D-05, 6.03374781D-02, 1.51613786D-01, 3.81376520D-01, LuO - 2 9.41964989D-01, 2.21821442D+00, 3.48062408D+00, 4.63422904D+00, LuO - 3 5.29250082D+00, 5.86391152D+00, 6.76783063D+00, 7.47779676D+00, LuO - 4 8.07320553D+00, 8.53023920D+00, 8.92606773D+00, 9.20605016D+00, LuO - 5 9.54432985D+00, 9.78627474D+00, 1.00355609D+01, 1.02601795D+01, LuO - 6 1.04188658D+01, 1.05704357D+01, 1.08536389D+01, 1.10917315D+01, LuO - 7 1.12430593D+01, 1.13524321D+01, 1.14642549D+01, 1.15454373D+01, LuO - 8 1.16415905D+01, 1.17521641D+01, 1.18957092D+01, 1.19951828D+01, LuO - 9 1.21049093D+01, 1.22084855D+01, 1.23084291D+01, 1.24926046D+01, LuO - A 1.25873894D+01, 1.26999111D+01, 1.28492809D+01, 1.30070580D+01, LuO - B 1.32239882D+01, 1.34806785D+01, 1.38160037D+01, 1.41369444D+01, LuO - C 1.44419002D+01, 1.47243037D+01, 1.53450559D+01, 1.58088012D+01, LuO - D 1.62812254D+01, 1.66053528D+01, 1.69448403D+01, 1.71280658D+01, LuO - E 1.72006139D+01, 1.72464224D+01, 5*0.0D+00/ LuO - DATA TK_HfO/ 40422 + 2 9.41964989D-01, 2.21856066D+00, 3.48118851D+00, 4.63513187D+00, LuO + 3 5.29347388D+00, 5.86509149D+00, 6.76900314D+00, 7.47904651D+00, LuO + 4 8.07432638D+00, 8.53143967D+00, 8.92733182D+00, 9.78537099D+00, LuO + 5 1.00353933D+01, 1.02610572D+01, 1.04201437D+01, 1.05715656D+01, LuO + 6 1.08477257D+01, 1.09718354D+01, 1.10913150D+01, 1.11833925D+01, LuO + 7 1.12728770D+01, 1.14934884D+01, 1.16431545D+01, 1.17760374D+01, LuO + 8 1.19026045D+01, 1.20023446D+01, 1.21023299D+01, 1.22049335D+01, LuO + 9 1.23047347D+01, 1.24901912D+01, 1.25839249D+01, 1.26949858D+01, LuO + A 1.28439917D+01, 1.30019366D+01, 1.32188521D+01, 1.34755488D+01, LuO + B 1.38109862D+01, 1.41319320D+01, 1.44371842D+01, 1.47199274D+01, LuO + C 1.53412706D+01, 1.58040995D+01, 1.62756330D+01, 1.65997476D+01, LuO + D 1.69392700D+01, 1.71224477D+01, 1.71949523D+01, 1.72407604D+01, LuO + E 7*0.0D+00/ LuO + DATA TK_HfO/ 61023 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, HfO 2 1.055724840334, 1.142899932369, 1.247499931181, 1.365199787128, HfO 3 1.446275211577, 1.527750164814, 1.604275003499, 1.685449937708, HfO @@ -11142,7 +11232,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.926724902153, 5.031099977491, 5.163200254669, 5.517199988947, HfO C 5.767224965056, 5.911675206509, 5.965350094489, 6.000000000000, HfO D 11*0.0D+00/ HfO - DATA K_HfO/ 40422 + DATA K_HfO/ 61023 1 -9.07281938D-05, 6.49240214D-02, 1.64444723D-01, 4.14795111D-01, HfO 2 1.02355854D+00, 2.40308586D+00, 3.76239469D+00, 4.98710974D+00, HfO 3 5.68217531D+00, 6.28249619D+00, 6.77202801D+00, 7.22635123D+00, HfO @@ -11156,7 +11246,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.48108953D+01, 1.51267317D+01, 1.54883508D+01, 1.62965798D+01, HfO C 1.67707591D+01, 1.70226173D+01, 1.71133141D+01, 1.71711783D+01, HfO D 11*0.0D+00/ HfO - DATA TK_TaO/ 40422 + DATA TK_TaO/ 61023 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, TaO 2 1.054824813101, 1.140624888178, 1.243374832914, 1.359225123958, TaO 3 1.438725028084, 1.519749960749, 1.595449794365, 1.675950031939, TaO @@ -11169,7 +11259,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.687275050349, 4.766600072827, 4.865899963081, 5.016000165698, TaO B 5.155899930651, 5.412975313517, 5.724675328947, 5.892424941760, TaO C 5.957950390509, 6.000000000000, 13*0.0D+00/ TaO - DATA K_TaO/ 40422 + DATA K_TaO/ 61023 1 1.92152675D-04, 5.95246854D-02, 1.49280090D-01, 3.75723170D-01, TaO 2 9.27426978D-01, 2.18199561D+00, 3.42212439D+00, 4.54856986D+00, TaO 3 5.18914218D+00, 5.75253923D+00, 6.21108769D+00, 6.63928831D+00, TaO @@ -11182,7 +11272,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.34716462D+01, 1.37732123D+01, 1.41208878D+01, 1.45880160D+01, TaO B 1.49718638D+01, 1.55792629D+01, 1.61946152D+01, 1.64904740D+01, TaO C 1.66016111D+01, 1.66718868D+01, 13*0.0D+00/ TaO - DATA TK_WO/ 40422 + DATA TK_WO/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, WO 2 1.050450101113, 1.129250100487, 1.219299914780, 1.331099956820, WO 3 1.458299993012, 1.598849865520, 1.747074941200, 1.895399986873, WO @@ -11197,7 +11287,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.996725245386, 5.196024921292, 5.321249967502, 5.437500008443, WO D 5.610574788100, 5.800325137870, 5.919599998740, 5.968750004278, WO E 6.000000000000, 6*0.0D+00/ WO - DATA K_WO/ 40422 + DATA K_WO/ 61023 1 7.87313775D-05, 5.58763475D-02, 1.37778966D-01, 3.46597830D-01, WO 2 8.57501224D-01, 2.02876979D+00, 3.15506509D+00, 4.29916494D+00, WO 3 5.33440403D+00, 6.23201274D+00, 6.97723159D+00, 7.57974411D+00, WO @@ -11212,7 +11302,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.63151036D+01, 1.68782288D+01, 1.71799420D+01, 1.74343284D+01, WO D 1.77795814D+01, 1.81260774D+01, 1.83320928D+01, 1.84149916D+01, WO E 1.84671814D+01, 6*0.0D+00/ WO - DATA TK_PtO/ 40422 + DATA TK_PtO/ 61023 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, PtO 2 1.055024817960, 1.141074896378, 1.245099881572, 1.361425161918, PtO 3 1.440450055711, 1.519774961317, 1.594349894877, 1.675025193024, PtO @@ -11226,7 +11316,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.798849941923, 4.877074647453, 4.956225202026, 5.121800280593, PtO C 5.302399780594, 5.486900068122, 5.647275063876, 5.832475445121, PtO D 5.932499892590, 5.973725100465, 6.000000000000, 8*0.0D+00/ PtO - DATA K_PtO/ 40422 + DATA K_PtO/ 61023 1 2.85343308D-05, 6.56664119D-02, 1.65438600D-01, 4.16814507D-01, PtO 2 1.02881592D+00, 2.41704939D+00, 3.79701557D+00, 5.03413013D+00, PtO 3 5.72828192D+00, 6.32893711D+00, 6.82041518D+00, 7.28584611D+00, PtO @@ -11240,7 +11330,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.44264406D+01, 1.47451003D+01, 1.50416380D+01, 1.55857063D+01, PtO C 1.60824095D+01, 1.65128941D+01, 1.68427143D+01, 1.71889710D+01, PtO D 1.73651403D+01, 1.74360577D+01, 1.74808078D+01, 8*0.0D+00/ PtO - DATA TK_PbO/ 40422 + DATA TK_PbO/ 61023 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020899990471, PbO 2 1.053399780046, 1.137049887656, 1.236275149517, 1.348124873285, PbO 3 1.426799880389, 1.506500147494, 1.581499946440, 1.661874899376, PbO @@ -11254,7 +11344,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.751524752387, 4.821124936717, 4.891000172016, 5.049225034677, PbO C 5.257224751818, 5.494874892834, 5.647724987848, 5.817100043415, PbO D 5.927049846531, 5.971599992799, 6.000000000000, 8*0.0D+00/ PbO - DATA K_PbO/ 40422 + DATA K_PbO/ 61023 1 -5.58271313D-05, 5.75613202D-02, 1.43455814D-01, 3.60887278D-01, PbO 2 8.91664539D-01, 2.10394619D+00, 3.29784756D+00, 4.39005591D+00, PbO 3 5.02954977D+00, 5.58946929D+00, 6.04903255D+00, 6.48146090D+00, PbO @@ -11268,7 +11358,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.33214606D+01, 1.36327275D+01, 1.39194973D+01, 1.44833681D+01, PbO C 1.50833377D+01, 1.56377505D+01, 1.59470885D+01, 1.62619963D+01, PbO D 1.64552741D+01, 1.65316642D+01, 1.65798614D+01, 8*0.0D+00/ PbO - DATA TK_BiO/ 40422 + DATA TK_BiO/ 61023 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021199995786, BiO 2 1.054199798603, 1.139099853284, 1.240174755632, 1.354025004194, BiO 3 1.437500014154, 1.523050053168, 1.604450008368, 1.689775063675, BiO @@ -11282,7 +11372,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.915799833599, 5.074224942945, 5.263349990872, 5.497825357797, BiO C 5.651524931524, 5.822825161268, 5.929200130718, 5.972449847019, BiO D 6.000000000000, 10*0.0D+00/ BiO - DATA K_BiO/ 40422 + DATA K_BiO/ 61023 1 3.44630587D-05, 5.80474413D-02, 1.45174816D-01, 3.65777136D-01, BiO 2 9.03715150D-01, 2.12967833D+00, 3.33782360D+00, 4.43837810D+00, BiO 3 5.10609423D+00, 5.69230222D+00, 6.17430171D+00, 6.61479868D+00, BiO @@ -11296,7 +11386,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.34797199D+01, 1.40391050D+01, 1.45873824D+01, 1.51428669D+01, BiO C 1.54579588D+01, 1.57794353D+01, 1.59678400D+01, 1.60425400D+01, BiO D 1.60896263D+01, 10*0.0D+00/ BiO - DATA TK_ThO/ 40422 + DATA TK_ThO/ 61023 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022775028181, ThO 2 1.058199912575, 1.149325082136, 1.259250198086, 1.381450146032, ThO 3 1.466650183092, 1.552999789222, 1.634925240214, 1.723474871883, ThO @@ -11310,7 +11400,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.615324843050, 4.694399798635, 4.769375314055, 4.846350030007, ThO C 4.921124881384, 5.120274950117, 5.491775151893, 5.771450200415, ThO D 5.912625357044, 5.965750028788, 6.000000000000, 8*0.0D+00/ ThO - DATA K_ThO/ 40422 + DATA K_ThO/ 61023 1 -2.14854282D-04, 6.67984625D-02, 1.70425241D-01, 4.30101364D-01, ThO 2 1.05958513D+00, 2.47982698D+00, 3.87416079D+00, 5.10434967D+00, ThO 3 5.80612416D+00, 6.41339665D+00, 6.91031136D+00, 7.37693830D+00, ThO @@ -11324,195 +11414,199 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.27324040D+01, 1.30024090D+01, 1.32499961D+01, 1.34905166D+01, ThO C 1.37102787D+01, 1.42362068D+01, 1.50434696D+01, 1.55530439D+01, ThO D 1.57913766D+01, 1.58788370D+01, 1.59346934D+01, 8*0.0D+00/ ThO - DATA TK_BOp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BOp - 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BOp - 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BOp - 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BOp - 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BOp - 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BOp - 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BOp - 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BOp - 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BOp - A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BOp - B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BOp - C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BOp - DATA K_BOp/ 40422 - 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BOp - 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BOp - 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BOp - 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BOp - 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BOp - 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BOp - 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BOp - 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BOp - 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BOp - A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BOp - B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BOp - C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BOp - DATA TK_SiOp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiOp - 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiOp - 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiOp - 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiOp - 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiOp - 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiOp - 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiOp - 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiOp - 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiOp - A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiOp - B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiOp - C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiOp - DATA K_SiOp/ 40422 - 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiOp - 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiOp - 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiOp - 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiOp - 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiOp - 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiOp - 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiOp - 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiOp - 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiOp - A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiOp - B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiOp - C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiOp - DATA TK_POp/ 40422 - 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, POp - 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, POp - 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, POp - 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, POp - 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, POp - 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, POp - 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, POp - 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, POp - 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, POp - A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, POp - B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, POp - C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, POp - D 5.972999945391, 6.000000000000, 9*0.0D+00/ POp - DATA K_POp/ 40422 - 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, POp - 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, POp - 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, POp - 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, POp - 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, POp - 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, POp - 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, POp - 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, POp - 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, POp - A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, POp - B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, POp - C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, POp - D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ POp - DATA TK_SOp/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SOp - 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SOp - 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SOp - 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SOp - 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SOp - 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SOp - 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SOp - 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SOp - 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SOp - A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SOp - B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SOp - C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SOp - D 11*0.0D+00/ SOp - DATA K_SOp/ 40422 - 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SOp - 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SOp - 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SOp - 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SOp - 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SOp - 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SOp - 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SOp - 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SOp - 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SOp - A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SOp - B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SOp - C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SOp - D 11*0.0D+00/ SOp - DATA TK_AsOp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsOp - 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsOp - 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsOp - 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsOp - 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsOp - 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsOp - 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsOp - 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsOp - 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsOp - A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsOp - B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsOp - C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsOp - D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsOp - DATA K_AsOp/ 40422 - 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsOp - 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsOp - 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsOp - 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsOp - 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsOp - 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsOp - 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsOp - 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsOp - 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsOp - A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsOp - B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsOp - C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsOp - D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsOp - DATA TK_TaOp/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaOp - 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaOp - 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaOp - 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaOp - 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaOp - 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaOp - 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaOp - 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaOp - 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaOp - A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaOp - B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaOp - C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaOp - DATA K_TaOp/ 40422 - 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaOp - 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaOp - 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaOp - 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaOp - 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaOp - 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaOp - 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaOp - 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaOp - 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaOp - A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaOp - B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaOp - C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaOp - DATA TK_FeOm/ 40422 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022175013058, FeOm - 2 1.056674870699, 1.145299991761, 1.252400063806, 1.371874936966, FeOm - 3 1.451849845604, 1.531549966717, 1.686424959378, 1.862825125086, FeOm - 4 2.040874821506, 2.150274681810, 2.260750102168, 2.355274593759, FeOm - 5 2.450975006996, 2.571299979065, 2.742900244892, 2.848400031825, FeOm - 6 2.979149685700, 3.096774974246, 3.215475066578, 3.453350192142, FeOm - 7 3.560300355728, 3.662925306529, 3.842024803510, 3.969175086457, FeOm - 8 4.026925033363, 4.087249664612, 4.162250323063, 4.269150275600, FeOm - 9 4.351350159433, 4.440849750782, 4.524424720902, 4.610624798288, FeOm - A 4.772724989877, 4.901574946262, 5.038900155359, 5.181225106762, FeOm - B 5.325724966425, 5.580475038235, 5.860399736412, 6.000000000000, FeOm - C 15*0.0D+00/ FeOm - DATA K_FeOm/ 40422 - 1 -5.20198985D-05, 6.65525982D-02, 1.68931798D-01, 4.25780981D-01, FeOm - 2 1.04980002D+00, 2.46040091D+00, 3.85453377D+00, 5.09447036D+00, FeOm - 3 5.77783041D+00, 6.36462998D+00, 7.29360865D+00, 8.10563979D+00, FeOm - 4 8.75215017D+00, 9.09302923D+00, 9.40770558D+00, 9.65925395D+00, FeOm - 5 9.90030150D+00, 1.01851041D+01, 1.05531430D+01, 1.07545010D+01, FeOm - 6 1.09763823D+01, 1.11508571D+01, 1.13058747D+01, 1.15764909D+01, FeOm - 7 1.16946002D+01, 1.18149817D+01, 1.20681827D+01, 1.23083677D+01, FeOm - 8 1.24397040D+01, 1.25921669D+01, 1.28000723D+01, 1.31151728D+01, FeOm - 9 1.33564704D+01, 1.36062831D+01, 1.38229965D+01, 1.40293781D+01, FeOm - A 1.43772662D+01, 1.46257487D+01, 1.48721898D+01, 1.51141634D+01, FeOm - B 1.53505850D+01, 1.57536374D+01, 1.61853694D+01, 1.63982742D+01, FeOm - C 15*0.0D+00/ FeOm - DATA TK_LiF/ 40422 + DATA TK_BOp/ 61023 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BO+ + 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BO+ + 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BO+ + 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BO+ + 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BO+ + 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BO+ + 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BO+ + 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BO+ + 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BO+ + A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BO+ + B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BO+ + C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BO+ + DATA K_BOp/ 61023 + 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BO+ + 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BO+ + 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BO+ + 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BO+ + 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BO+ + 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BO+ + 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BO+ + 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BO+ + 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BO+ + A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BO+ + B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BO+ + C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BO+ + DATA TK_SiOp/ 61023 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiO+ + 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiO+ + 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiO+ + 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiO+ + 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiO+ + 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiO+ + 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiO+ + 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiO+ + 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiO+ + A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiO+ + B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiO+ + C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiO+ + DATA K_SiOp/ 61023 + 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiO+ + 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiO+ + 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiO+ + 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiO+ + 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiO+ + 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiO+ + 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiO+ + 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiO+ + 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiO+ + A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiO+ + B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiO+ + C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiO+ + DATA TK_POp/ 61023 + 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, PO+ + 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, PO+ + 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, PO+ + 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, PO+ + 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, PO+ + 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, PO+ + 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, PO+ + 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, PO+ + 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, PO+ + A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, PO+ + B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, PO+ + C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, PO+ + D 5.972999945391, 6.000000000000, 9*0.0D+00/ PO+ + DATA K_POp/ 61023 + 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, PO+ + 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, PO+ + 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, PO+ + 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, PO+ + 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, PO+ + 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, PO+ + 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, PO+ + 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, PO+ + 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, PO+ + A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, PO+ + B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, PO+ + C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, PO+ + D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ PO+ + DATA TK_SOp/ 61023 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SO+ + 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SO+ + 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SO+ + 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SO+ + 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SO+ + 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SO+ + 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SO+ + 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SO+ + 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SO+ + A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SO+ + B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SO+ + C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SO+ + D 11*0.0D+00/ SO+ + DATA K_SOp/ 61023 + 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SO+ + 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SO+ + 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SO+ + 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SO+ + 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SO+ + 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SO+ + 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SO+ + 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SO+ + 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SO+ + A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SO+ + B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SO+ + C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SO+ + D 11*0.0D+00/ SO+ + DATA TK_AsOp/ 61023 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsO+ + 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsO+ + 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsO+ + 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsO+ + 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsO+ + 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsO+ + 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsO+ + 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsO+ + 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsO+ + A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsO+ + B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsO+ + C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsO+ + D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsO+ + DATA K_AsOp/ 61023 + 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsO+ + 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsO+ + 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsO+ + 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsO+ + 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsO+ + 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsO+ + 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsO+ + 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsO+ + 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsO+ + A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsO+ + B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsO+ + C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsO+ + D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsO+ + DATA TK_TaOp/ 61023 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaO+ + 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaO+ + 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaO+ + 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaO+ + 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaO+ + 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaO+ + 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaO+ + 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaO+ + 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaO+ + A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaO+ + B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaO+ + C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaO+ + DATA K_TaOp/ 61023 + 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaO+ + 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaO+ + 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaO+ + 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaO+ + 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaO+ + 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaO+ + 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaO+ + 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaO+ + 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaO+ + A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaO+ + B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaO+ + C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaO+ + DATA TK_FeOm/ 61023 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, FeO- + 2 1.052099825889, 1.133575197618, 1.231500057719, 1.341775189640, FeO- + 3 1.415349957685, 1.489974786600, 1.558524907703, 1.633650203944, FeO- + 4 1.709075020792, 1.789199948927, 1.866324814046, 1.945650179395, FeO- + 5 2.075549935302, 2.214024940244, 2.333025377045, 2.453050237363, FeO- + 6 2.776524938401, 2.910074847474, 3.063199883790, 3.168249692874, FeO- + 7 3.276524945234, 3.520850317206, 3.612425159948, 3.697225189486, FeO- + 8 3.908825043868, 3.984649706698, 4.053900066745, 4.191699935936, FeO- + 9 4.244325020697, 4.293324703272, 4.390375293036, 4.436200222530, FeO- + A 4.477874904707, 4.543974863299, 4.597649868618, 4.650049632718, FeO- + B 4.699124961403, 4.772075098741, 4.836424798032, 4.989924788978, FeO- + C 5.083500293750, 5.188349867336, 5.314624636189, 5.433600130075, FeO- + D 5.610074685863, 5.804000091594, 5.920949924011, 5.969325125226, FeO- + E 6.000000000000, 6*0.0D+00/ FeO- + DATA K_FeOm/ 61023 + 1 8.54312420D-05, 8.12171601D-02, 2.01966856D-01, 5.08762733D-01, FeO- + 2 1.26064893D+00, 2.99863932D+00, 4.77171294D+00, 6.43755624D+00, FeO- + 3 7.39215855D+00, 8.25544783D+00, 8.96976362D+00, 9.67970321D+00, FeO- + 4 1.03281665D+01, 1.09587202D+01, 1.15191389D+01, 1.20568494D+01, FeO- + 5 1.28715550D+01, 1.36739733D+01, 1.43246903D+01, 1.49529968D+01, FeO- + 6 1.65187835D+01, 1.71070268D+01, 1.77393556D+01, 1.81497837D+01, FeO- + 7 1.85568471D+01, 1.94453052D+01, 1.97802554D+01, 2.00986785D+01, FeO- + 8 2.09700074D+01, 2.13238924D+01, 2.16706755D+01, 2.24215318D+01, FeO- + 9 2.27255061D+01, 2.30178756D+01, 2.36420193D+01, 2.39672337D+01, FeO- + A 2.42808767D+01, 2.48025034D+01, 2.52332964D+01, 2.56484242D+01, FeO- + B 2.60264474D+01, 2.65636261D+01, 2.70114621D+01, 2.79888563D+01, FeO- + C 2.85316306D+01, 2.91020857D+01, 2.97472087D+01, 3.03227340D+01, FeO- + D 3.11343086D+01, 3.19859829D+01, 3.24856555D+01, 3.26900292D+01, FeO- + E 3.28190218D+01, 6*0.0D+00/ FeO- + DATA TK_LiF/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, LiF 2 1.051649900950, 1.132425168272, 1.229124990006, 1.338250109885, LiF 3 1.412199896455, 1.486950187453, 1.630500123177, 1.788799937051, LiF @@ -11528,7 +11622,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.260600139149, 5.319124841071, 5.461924730581, 5.534499920546, LiF E 5.611324941456, 5.732750016141, 5.848875135988, 5.944374796927, LiF F 5.978124862469, 6.000000000000, 1*0.0D+00/ LiF - DATA K_LiF/ 40422 + DATA K_LiF/ 61023 1 4.62128764D-06, 5.69246609D-02, 1.41365666D-01, 3.56134289D-01, LiF 2 8.80312583D-01, 2.08039049D+00, 3.27900795D+00, 4.38131061D+00, LiF 3 5.00667893D+00, 5.55699996D+00, 6.42897369D+00, 7.17844954D+00, LiF @@ -11544,7 +11638,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.59186531D+01, 1.60310501D+01, 1.62276115D+01, 1.63028927D+01, LiF E 1.63768991D+01, 1.64956490D+01, 1.66189372D+01, 1.67286299D+01, LiF F 1.67690613D+01, 1.67956946D+01, 1*0.0D+00/ LiF - DATA TK_BeF/ 40422 + DATA TK_BeF/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BeF 2 1.050450101113, 1.129275101195, 1.223874866984, 1.330824951344, BeF 3 1.401000114444, 1.471824828889, 1.606550045345, 1.756925159117, BeF @@ -11558,7 +11652,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.846574990962, 4.916049793454, 5.072500229685, 5.275899823587, BeF C 5.407700227515, 5.532300219621, 5.678349950043, 5.833100348333, BeF D 5.932824959688, 5.973850127202, 6.000000000000, 8*0.0D+00/ BeF - DATA K_BeF/ 40422 + DATA K_BeF/ 61023 1 -7.65531786D-05, 5.28167527D-02, 1.30459456D-01, 3.28434682D-01, BeF 2 8.12920348D-01, 1.92465898D+00, 3.04365769D+00, 4.08045182D+00, BeF 3 4.65398477D+00, 5.16201425D+00, 5.96908191D+00, 6.68142540D+00, BeF @@ -11572,67 +11666,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.38297552D+01, 1.41490826D+01, 1.47681106D+01, 1.54096894D+01, BeF C 1.57554305D+01, 1.60472855D+01, 1.63590047D+01, 1.66649968D+01, BeF D 1.68527576D+01, 1.69282639D+01, 1.69759144D+01, 8*0.0D+00/ BeF - DATA TK_BF/ 40422 - 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022100011729, BF - 2 1.056474864306, 1.144824980617, 1.250925037380, 1.371399922756, BF - 3 1.450374816324, 1.530200198120, 1.680899854952, 1.847599854476, BF - 4 2.020525372945, 2.142424951661, 2.273149925751, 2.386999889383, BF - 5 2.503649827437, 2.639900319003, 2.794274911512, 2.962824696471, BF - 6 3.177924848381, 3.370825066731, 3.518100051645, 3.655724880133, BF - 7 3.755375050770, 3.857974999556, 3.931824995870, 4.012049894336, BF - 8 4.071725074331, 4.127699628042, 4.166324744693, 4.206600267572, BF - 9 4.286300118377, 4.348650093136, 4.394875434456, 4.436200222530, BF - A 4.500924853626, 4.555800166726, 4.620574996773, 4.679000091705, BF - B 4.751524752387, 4.824224930577, 4.941374872232, 5.108374925790, BF - C 5.311625137745, 5.532775215987, 5.829050083604, 5.931949982091, BF + DATA TK_BF/ 61023 + 1 1.000000000000, 1.003425066876, 1.008700202085, 1.022225013944, BF + 2 1.056824875493, 1.145750001898, 1.252575067299, 1.373749981780, BF + 3 1.453649888118, 1.533849835043, 1.685749944376, 1.854124981380, BF + 4 2.028599970847, 2.149524699613, 2.278649970942, 2.390750217672, BF + 5 2.505849962782, 2.642900017889, 2.795250021683, 2.977324995297, BF + 6 3.198100130082, 3.400774794263, 3.545524982999, 3.681849984646, BF + 7 3.797324690057, 3.890475276136, 3.955124958913, 4.026099862126, BF + 8 4.093599957327, 4.157475264136, 4.201900214054, 4.246375202615, BF + 9 4.296774763530, 4.353124873913, 4.437300046621, 4.468649990722, BF + A 4.503524800260, 4.555450227638, 4.618525126202, 4.674550108730, BF + B 4.750574908049, 4.826400089543, 4.945924903177, 5.119524967678, BF + C 5.319249820915, 5.533250134634, 5.832675420537, 5.933400078401, BF D 6.000000000000, 10*0.0D+00/ BF - DATA K_BF/ 40422 - 1 -4.26380930D-05, 6.48934243D-02, 1.64276827D-01, 4.14101385D-01, BF - 2 1.02253508D+00, 2.40671195D+00, 3.77903470D+00, 5.03134247D+00, BF - 3 5.71086690D+00, 6.30499115D+00, 7.22363260D+00, 8.00855977D+00, BF - 4 8.64546373D+00, 9.01962166D+00, 9.37374880D+00, 9.65390039D+00, BF - 5 9.92058242D+00, 1.02095714D+01, 1.05066218D+01, 1.07895673D+01, BF - 6 1.10856640D+01, 1.12954332D+01, 1.14260271D+01, 1.15281049D+01, BF - 7 1.15898968D+01, 1.16399478D+01, 1.16645967D+01, 1.16802445D+01, BF - 8 1.16892541D+01, 1.17044323D+01, 1.17240140D+01, 1.17557117D+01, BF - 9 1.18554713D+01, 1.19640744D+01, 1.20613755D+01, 1.21636565D+01, BF - A 1.23621907D+01, 1.25699982D+01, 1.28485301D+01, 1.31104417D+01, BF - B 1.34268415D+01, 1.37216655D+01, 1.41429053D+01, 1.46453409D+01, BF - C 1.51479463D+01, 1.56088375D+01, 1.61462208D+01, 1.63205947D+01, BF - D 1.64337465D+01, 10*0.0D+00/ BF - DATA TK_NaF/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, NaF - 2 1.048700147185, 1.124800005315, 1.215650155028, 1.319075144396, NaF - 3 1.387524800329, 1.456874963758, 1.589400149200, 1.733450103434, NaF - 4 1.882400190206, 2.010375165481, 2.144975436765, 2.268100060047, NaF - 5 2.383824978934, 2.740449871320, 3.111950070582, 3.402875101709, NaF - 6 3.521925140738, 3.610449750325, 3.655849905917, 3.700324876025, NaF - 7 3.739874785158, 3.777025064595, 3.822725180814, 3.867200252902, NaF - 8 3.905974944210, 3.944324809758, 3.997025318161, 4.058600110023, NaF - 9 4.112875139736, 4.168824836096, 4.244125054043, 4.317775074192, NaF - A 4.374949995240, 4.424875155132, 4.464400036300, 4.504750055079, NaF - B 4.537975310307, 4.569574757822, 4.635225184823, 4.688899777038, NaF - C 4.745074894469, 4.806700019631, 4.869524981655, 4.992700257669, NaF - D 5.082300423786, 5.176849860615, 5.286975274910, 5.384100040744, NaF - E 5.751674703730, 5.904249862178, 5.962424629225, 6.000000000000, NaF - F 3*0.0D+00/ NaF - DATA K_NaF/ 40422 - 1 -9.15424876D-05, 5.44476899D-02, 1.32947575D-01, 3.34859681D-01, NaF - 2 8.30242631D-01, 1.97013665D+00, 3.11738622D+00, 4.19325612D+00, NaF - 3 4.79523061D+00, 5.33091934D+00, 6.18535620D+00, 6.92009363D+00, NaF - 4 7.52642520D+00, 7.95755496D+00, 8.34606514D+00, 8.65733998D+00, NaF - 5 8.91858914D+00, 9.55937452D+00, 1.00031020D+01, 1.02345370D+01, NaF - 6 1.03064991D+01, 1.03534817D+01, 1.03767558D+01, 1.04008445D+01, NaF - 7 1.04258424D+01, 1.04559530D+01, 1.05091584D+01, 1.05878064D+01, NaF - 8 1.06841651D+01, 1.08054244D+01, 1.10050334D+01, 1.12630870D+01, NaF - 9 1.14935715D+01, 1.17235882D+01, 1.20151961D+01, 1.22836754D+01, NaF - A 1.24899439D+01, 1.26796197D+01, 1.28436657D+01, 1.30285601D+01, NaF - B 1.31947514D+01, 1.33629594D+01, 1.37317040D+01, 1.40370889D+01, NaF - C 1.43475360D+01, 1.46696275D+01, 1.49750590D+01, 1.55093922D+01, NaF - D 1.58527788D+01, 1.61832880D+01, 1.65363406D+01, 1.68246634D+01, NaF - E 1.77586546D+01, 1.80866036D+01, 1.82044843D+01, 1.82787880D+01, NaF - F 3*0.0D+00/ NaF - DATA TK_MgF/ 40422 + DATA K_BF/ 61023 + 1 -4.26380930D-05, 6.53692177D-02, 1.65218256D-01, 4.16391425D-01, BF + 2 1.02851579D+00, 2.41995508D+00, 3.79821311D+00, 5.05303702D+00, BF + 3 5.73696633D+00, 6.33017968D+00, 7.24950352D+00, 8.03543602D+00, BF + 4 8.67187471D+00, 9.03995815D+00, 9.38781359D+00, 9.66277033D+00, BF + 5 9.92543822D+00, 1.02156618D+01, 1.05083870D+01, 1.08117914D+01, BF + 6 1.11099037D+01, 1.13239014D+01, 1.14478547D+01, 1.15453562D+01, BF + 7 1.16122887D+01, 1.16519950D+01, 1.16696345D+01, 1.16796370D+01, BF + 8 1.16850301D+01, 1.16966562D+01, 1.17150608D+01, 1.17457044D+01, BF + 9 1.17970127D+01, 1.18760681D+01, 1.20451317D+01, 1.21285745D+01, BF + A 1.22368700D+01, 1.24271598D+01, 1.26920359D+01, 1.29395639D+01, BF + B 1.32686351D+01, 1.35739555D+01, 1.40002838D+01, 1.45171365D+01, BF + C 1.50066595D+01, 1.54515804D+01, 1.59944461D+01, 1.61649628D+01, BF + D 1.62756047D+01, 10*0.0D+00/ BF + DATA TK_NaF/ 61023 + 1 1.000000000000, 1.003075057884, 1.007525191828, 1.019174961821, NaF + 2 1.049025154432, 1.125675020730, 1.217250202321, 1.321225186847, NaF + 3 1.390524870935, 1.460225033002, 1.593725000152, 1.738974950343, NaF + 4 1.889049837585, 2.017149985607, 2.151174876813, 2.274799657086, NaF + 5 2.389350202421, 2.747600407479, 3.121975306882, 3.397325051157, NaF + 6 3.535124885120, 3.624350098410, 3.714600085491, 3.789300094386, NaF + 7 3.838824902674, 3.885575139331, 3.925125168764, 3.963174754966, NaF + 8 4.016900036735, 4.077825284850, 4.124600052639, 4.171074902288, NaF + 9 4.242425309017, 4.315724731449, 4.373825188338, 4.424925165686, NaF + A 4.464074966379, 4.504374977073, 4.538150281919, 4.570149718399, NaF + B 4.638400002836, 4.692825068620, 4.749625064253, 4.812649980523, NaF + C 4.876949669019, 5.003624818583, 5.090875004591, 5.184400285197, NaF + D 5.294599997057, 5.390750209015, 5.755874961148, 5.905699883016, NaF + E 5.962999723445, 6.000000000000, 5*0.0D+00/ NaF + DATA K_NaF/ 61023 + 1 -9.15424876D-05, 5.48933267D-02, 1.33830453D-01, 3.37013512D-01, NaF + 2 8.35504126D-01, 1.98222940D+00, 3.13576452D+00, 4.21339106D+00, NaF + 3 4.81986546D+00, 5.35510195D+00, 6.21005009D+00, 6.94504997D+00, NaF + 4 7.55062604D+00, 7.97853676D+00, 8.36265435D+00, 8.67324773D+00, NaF + 5 8.93036749D+00, 9.56987690D+00, 1.00125474D+01, 1.02308866D+01, NaF + 6 1.03137867D+01, 1.03604920D+01, 1.04081009D+01, 1.04616266D+01, NaF + 7 1.05180566D+01, 1.05985576D+01, 1.06927771D+01, 1.08061688D+01, NaF + 8 1.09962048D+01, 1.12346407D+01, 1.14214547D+01, 1.16038623D+01, NaF + 9 1.18723202D+01, 1.21347854D+01, 1.23415565D+01, 1.25337447D+01, NaF + A 1.26950571D+01, 1.28785905D+01, 1.30467975D+01, 1.32166567D+01, NaF + B 1.35993695D+01, 1.39080779D+01, 1.42203738D+01, 1.45474058D+01, NaF + C 1.48570691D+01, 1.53999723D+01, 1.57304828D+01, 1.60544498D+01, NaF + D 1.64046901D+01, 1.66875618D+01, 1.76070889D+01, 1.79269907D+01, NaF + E 1.80425196D+01, 1.81153685D+01, 5*0.0D+00/ NaF + DATA TK_MgF/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MgF 2 1.050400109453, 1.129225099780, 1.223599858719, 1.330374942383, MgF 3 1.401525124909, 1.473824871788, 1.612300181600, 1.765249875109, MgF @@ -11647,7 +11739,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.882799744155, 5.010725102746, 5.208300316761, 5.329624987655, MgF D 5.443849869475, 5.610624798324, 5.797149707211, 5.918599778384, MgF E 5.968324914881, 6.000000000000, 5*0.0D+00/ MgF - DATA K_MgF/ 40422 + DATA K_MgF/ 61023 1 3.37711394D-05, 5.22476873D-02, 1.28893947D-01, 3.23930904D-01, MgF 2 8.01887392D-01, 1.89974850D+00, 3.00271888D+00, 4.02622456D+00, MgF 3 4.60102542D+00, 5.11271535D+00, 5.92820085D+00, 6.63802053D+00, MgF @@ -11662,7 +11754,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.39049743D+01, 1.43886922D+01, 1.50013749D+01, 1.53192816D+01, MgF D 1.55898030D+01, 1.59479543D+01, 1.63116210D+01, 1.65333760D+01, MgF E 1.66214893D+01, 1.66769095D+01, 5*0.0D+00/ MgF - DATA TK_AlF/ 40422 + DATA TK_AlF/ 61023 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022725026478, AlF 2 1.058099910360, 1.149150078222, 1.255400127465, 1.376125031350, AlF 3 1.476924936854, 1.576599843150, 1.679824832297, 1.775625105954, AlF @@ -11677,7 +11769,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.888825092274, 4.965924993482, 5.140650228928, 5.324549888156, AlF D 5.508599924040, 5.657350230672, 5.831125167152, 5.932924980334, AlF E 6.000000000000, 6*0.0D+00/ AlF - DATA K_AlF/ 40422 + DATA K_AlF/ 61023 1 -7.20928028D-06, 6.32783629D-02, 1.61145345D-01, 4.05542362D-01, AlF 2 9.99515052D-01, 2.34161307D+00, 3.62273817D+00, 4.78678246D+00, AlF 3 5.57577539D+00, 6.23151519D+00, 6.81191457D+00, 7.28281064D+00, AlF @@ -11692,7 +11784,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.38145965D+01, 1.40851087D+01, 1.46176796D+01, 1.50853221D+01, AlF D 1.54872930D+01, 1.57790525D+01, 1.60944610D+01, 1.62701459D+01, AlF E 1.63831289D+01, 6*0.0D+00/ AlF - DATA TK_SiF/ 40422 + DATA TK_SiF/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, SiF 2 1.052674763228, 1.134500221630, 1.238924935227, 1.358875117875, SiF 3 1.433824907033, 1.514324846002, 1.596099807326, 1.683599904252, SiF @@ -11707,7 +11799,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.915249921919, 5.072400208134, 5.252099635748, 5.367575280327, SiF D 5.477524961863, 5.639950342357, 5.817475124210, 5.926524933204, SiF E 5.971425022812, 6.000000000000, 5*0.0D+00/ SiF - DATA K_SiF/ 40422 + DATA K_SiF/ 61023 1 7.93366867D-05, 5.23856689D-02, 1.30381954D-01, 3.28193363D-01, SiF 2 8.11925704D-01, 1.91085257D+00, 3.07527084D+00, 4.15627037D+00, SiF 3 4.72512404D+00, 5.26603476D+00, 5.75637091D+00, 6.22830760D+00, SiF @@ -11722,7 +11814,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.43070268D+01, 1.48871578D+01, 1.54249553D+01, 1.57193507D+01, SiF D 1.59724459D+01, 1.63104729D+01, 1.66456297D+01, 1.68391772D+01, SiF E 1.69167924D+01, 1.69656440D+01, 5*0.0D+00/ SiF - DATA TK_PF/ 40422 + DATA TK_PF/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, PF 2 1.051849867590, 1.133000182692, 1.229900012656, 1.339225140153, PF 3 1.412974911707, 1.487375197613, 1.629875108995, 1.786524874042, PF @@ -11736,7 +11828,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.942000008076, 5.089099960164, 5.281700086770, 5.499175148701, PF C 5.650324675824, 5.823025128958, 5.929250141262, 5.972449847019, PF D 6.000000000000, 10*0.0D+00/ PF - DATA K_PF/ 40422 + DATA K_PF/ 61023 1 -1.10278772D-04, 5.72368550D-02, 1.41644582D-01, 3.57190474D-01, PF 2 8.83126122D-01, 2.08743277D+00, 3.28652977D+00, 4.38865387D+00, PF 3 5.01113062D+00, 5.55813494D+00, 6.42365971D+00, 7.16685976D+00, PF @@ -11750,7 +11842,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41706972D+01, 1.47391807D+01, 1.53422008D+01, 1.58918724D+01, PF C 1.62196921D+01, 1.65581970D+01, 1.67527137D+01, 1.68295101D+01, PF D 1.68778796D+01, 10*0.0D+00/ PF - DATA TK_SF/ 40422 + DATA TK_SF/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SF 2 1.050625071922, 1.129825116762, 1.224224877504, 1.331024955327, SF 3 1.401975133878, 1.474424883062, 1.616174814625, 1.770149973468, SF @@ -11764,7 +11856,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.814249708216, 4.941574915702, 5.088074734709, 5.284199975167, SF C 5.500424946255, 5.650624739749, 5.822625193579, 5.929125114903, SF D 5.972399855594, 6.000000000000, 9*0.0D+00/ SF - DATA K_SF/ 40422 + DATA K_SF/ 61023 1 5.89403885D-05, 5.63020408D-02, 1.38201197D-01, 3.47441390D-01, SF 2 8.60314011D-01, 2.03666664D+00, 3.21104804D+00, 4.29862421D+00, SF 3 4.90641805D+00, 5.44916675D+00, 6.32760861D+00, 7.07302340D+00, SF @@ -11778,37 +11870,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.37254088D+01, 1.43725560D+01, 1.49868743D+01, 1.56437260D+01, SF C 1.62191942D+01, 1.65587009D+01, 1.69072502D+01, 1.71075656D+01, SF D 1.71863271D+01, 1.72358674D+01, 9*0.0D+00/ SF - DATA TK_KF/ 40422 - 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, KF - 2 1.049300160565, 1.126375032324, 1.218400062245, 1.322850158144, KF - 3 1.391624903121, 1.460675046566, 1.594349894877, 1.744024872578, KF - 4 1.896225004179, 2.014100145727, 2.134125049164, 2.245399964233, KF - 5 2.357375052147, 2.570449797130, 3.079525022803, 3.317275052603, KF - 6 3.486199905039, 3.567225046465, 3.648749818885, 3.709350140818, KF - 7 3.779999742290, 3.832125381280, 3.872075322230, 3.912325355358, KF - 8 3.960774909291, 4.015950186622, 4.089425040149, 4.165499880786, KF - 9 4.234849682773, 4.301474957030, 4.370700024334, 4.432799944839, KF - A 4.472724894704, 4.515050339196, 4.568050013587, 4.643700169543, KF - B 4.701825202039, 4.765225301395, 4.831175196838, 4.897250075134, KF - C 5.028499984166, 5.189524669742, 5.417974638430, 5.660925051211, KF - D 5.838499827162, 5.938299862270, 5.975775248746, 6.000000000000, KF + DATA TK_KF/ 61023 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, KF + 2 1.049425163352, 1.126650036878, 1.218824992609, 1.323525054141, KF + 3 1.392424926528, 1.462050088013, 1.596474814803, 1.746549929220, KF + 4 1.898975060962, 2.016300125348, 2.135550143604, 2.246125117803, KF + 5 2.357650053406, 2.570174738269, 3.079275063778, 3.317250047445, KF + 6 3.486124889543, 3.567325068052, 3.649049771576, 3.709350140818, KF + 7 3.780449836880, 3.831225188764, 3.871250151557, 3.911700217956, KF + 8 3.960399975796, 4.016000178733, 4.089099969570, 4.165349905530, KF + 9 4.236199915536, 4.304175130971, 4.372525411473, 4.432149940746, KF + A 4.471899951637, 4.514300197039, 4.567200043840, 4.638299981894, KF + B 4.693699918629, 4.755225080960, 4.820949897556, 4.887549817372, KF + C 5.023799817861, 5.195524814990, 5.428725012350, 5.614474866157, KF + D 5.794649997983, 5.918349723295, 5.968299909623, 6.000000000000, KF E 7*0.0D+00/ KF - DATA K_KF/ 40422 - 1 9.59330337D-05, 5.46668039D-02, 1.33886159D-01, 3.36803914D-01, KF - 2 8.33844599D-01, 1.97726243D+00, 3.12593598D+00, 4.19796932D+00, KF - 3 4.79419423D+00, 5.32017006D+00, 6.17005344D+00, 6.91976790D+00, KF - 4 7.52530498D+00, 7.91538159D+00, 8.25921574D+00, 8.53940846D+00, KF - 5 8.78992018D+00, 9.19227746D+00, 9.84014126D+00, 1.00315527D+01, KF - 6 1.01356470D+01, 1.01788726D+01, 1.02237811D+01, 1.02666028D+01, KF - 7 1.03453113D+01, 1.04379090D+01, 1.05335416D+01, 1.06504158D+01, KF - 8 1.08119227D+01, 1.10112634D+01, 1.12818185D+01, 1.15524348D+01, KF - 9 1.17858780D+01, 1.20005222D+01, 1.22235206D+01, 1.24406634D+01, KF - A 1.25985252D+01, 1.27865159D+01, 1.30509353D+01, 1.34631596D+01, KF - B 1.37850658D+01, 1.41247903D+01, 1.44577387D+01, 1.47681512D+01, KF - C 1.53198662D+01, 1.58976115D+01, 1.65746975D+01, 1.71631958D+01, KF - D 1.75346296D+01, 1.77279056D+01, 1.77981703D+01, 1.78429913D+01, KF + DATA K_KF/ 61023 + 1 9.59330337D-05, 5.51090585D-02, 1.34324191D-01, 3.37658601D-01, KF + 2 8.35851065D-01, 1.98102531D+00, 3.13076100D+00, 4.20420931D+00, KF + 3 4.80068276D+00, 5.32998083D+00, 6.18203437D+00, 6.93095452D+00, KF + 4 7.53510061D+00, 7.92212874D+00, 8.26302259D+00, 8.54112724D+00, KF + 5 8.79050004D+00, 9.19181525D+00, 9.83990910D+00, 1.00315355D+01, KF + 6 1.01356056D+01, 1.01789251D+01, 1.02239631D+01, 1.02666028D+01, KF + 7 1.03459661D+01, 1.04360051D+01, 1.05313503D+01, 1.06484629D+01, KF + 8 1.08106095D+01, 1.10114475D+01, 1.12806337D+01, 1.15519160D+01, KF + 9 1.17903035D+01, 1.20091235D+01, 1.22295629D+01, 1.24382174D+01, KF + A 1.25950445D+01, 1.27829184D+01, 1.30463053D+01, 1.34326607D+01, KF + B 1.37395050D+01, 1.40705670D+01, 1.44043482D+01, 1.47185555D+01, KF + C 1.52891322D+01, 1.58929781D+01, 1.65618887D+01, 1.70066598D+01, KF + D 1.73865979D+01, 1.76261938D+01, 1.77191107D+01, 1.77770905D+01, KF E 7*0.0D+00/ KF - DATA TK_CaF/ 40422 + DATA TK_CaF/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CaF 2 1.049650168369, 1.127275047230, 1.219999800085, 1.325424833802, CaF 3 1.395399979863, 1.466375177453, 1.602299949090, 1.751500035305, CaF @@ -11823,7 +11915,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.885150193555, 5.016950003427, 5.207825389171, 5.329400025435, CaF D 5.445799854413, 5.615949980862, 5.802624795293, 5.920849941155, CaF E 5.969225104191, 6.000000000000, 5*0.0D+00/ CaF - DATA K_CaF/ 40422 + DATA K_CaF/ 61023 1 -1.95134039D-05, 5.13371605D-02, 1.25700123D-01, 3.16339691D-01, CaF 2 7.83813513D-01, 1.85887562D+00, 2.93966549D+00, 3.95056144D+00, CaF 3 4.51740188D+00, 5.02217796D+00, 5.82896843D+00, 6.52975622D+00, CaF @@ -11838,7 +11930,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.41654637D+01, 1.46766601D+01, 1.52838010D+01, 1.56094696D+01, CaF D 1.58888482D+01, 1.62550638D+01, 1.66163155D+01, 1.68298335D+01, CaF E 1.69146052D+01, 1.69678608D+01, 5*0.0D+00/ CaF - DATA TK_ScF/ 40422 + DATA TK_ScF/ 61023 1 1.000000000000, 1.003375065592, 1.008600201212, 1.021975009515, ScF 2 1.056174854717, 1.144199964952, 1.249675009156, 1.367349828291, ScF 3 1.450949827738, 1.536274872297, 1.619549881336, 1.709900046487, ScF @@ -11852,7 +11944,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.897500031262, 4.986825035852, 5.148749825745, 5.330500028441, ScF C 5.509725152858, 5.655399809473, 5.827775282359, 5.931849998364, ScF D 5.973425036297, 6.000000000000, 9*0.0D+00/ ScF - DATA K_ScF/ 40422 + DATA K_ScF/ 61023 1 1.56915316D-05, 6.36035259D-02, 1.61146982D-01, 4.05979801D-01, ScF 2 1.00151147D+00, 2.35221519D+00, 3.67993100D+00, 4.86622830D+00, ScF 3 5.55986239D+00, 6.16569637D+00, 6.67567646D+00, 7.15598140D+00, ScF @@ -11866,7 +11958,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.44610029D+01, 1.47944373D+01, 1.53146568D+01, 1.57999699D+01, ScF C 1.62081046D+01, 1.65045703D+01, 1.68273316D+01, 1.70115526D+01, ScF D 1.70833956D+01, 1.71288603D+01, 9*0.0D+00/ ScF - DATA TK_MnF/ 40422 + DATA TK_MnF/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, MnF 2 1.050600076092, 1.129750114639, 1.224349881261, 1.331374962296, MnF 3 1.402675147980, 1.475074895541, 1.613425039264, 1.765199873949, MnF @@ -11881,7 +11973,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.829075086030, 4.898524853745, 5.037250335973, 5.224350235775, MnF D 5.344675200463, 5.457550437035, 5.623800201797, 5.806725020971, MnF E 5.922599679341, 5.969900246174, 6.000000000000, 4*0.0D+00/ MnF - DATA K_MnF/ 40422 + DATA K_MnF/ 61023 1 -4.30715818D-05, 5.47566957D-02, 1.34555634D-01, 3.38438385D-01, MnF 2 8.37840894D-01, 1.98393300D+00, 3.13171403D+00, 4.19500619D+00, MnF 3 4.79106049D+00, 5.32059280D+00, 6.16113046D+00, 6.88647383D+00, MnF @@ -11896,7 +11988,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.40593540D+01, 1.43626542D+01, 1.48922205D+01, 1.54767546D+01, MnF D 1.57947245D+01, 1.60628536D+01, 1.64183101D+01, 1.67709924D+01, MnF E 1.69798371D+01, 1.70626136D+01, 1.71146457D+01, 4*0.0D+00/ MnF - DATA TK_NiF/ 40422 + DATA TK_NiF/ 61023 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, NiF 2 1.053199775406, 1.136325010359, 1.231050045077, 1.349424902573, NiF 3 1.487400198210, 1.633825208923, 1.785824856516, 1.951549831480, NiF @@ -11909,7 +12001,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.793449746944, 4.866775153342, 4.940574698352, 5.108874841153, NiF B 5.289949958732, 5.513149937963, 5.658225143146, 5.822100132452, NiF C 5.929350162349, 5.972474842731, 6.000000000000, 12*0.0D+00/ NiF - DATA K_NiF/ 40422 + DATA K_NiF/ 61023 1 6.05121941D-05, 6.42878482D-02, 1.60279994D-01, 4.03997316D-01, NiF 2 9.97613626D-01, 2.34911223D+00, 3.63087700D+00, 4.92404221D+00, NiF 3 6.10010246D+00, 7.06172995D+00, 7.83832056D+00, 8.51036955D+00, NiF @@ -11922,7 +12014,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.50100204D+01, 1.53455717D+01, 1.56525631D+01, 1.62512646D+01, NiF B 1.67745471D+01, 1.73053215D+01, 1.76057974D+01, 1.79172728D+01, NiF C 1.81094887D+01, 1.81847511D+01, 1.82322597D+01, 12*0.0D+00/ NiF - DATA TK_CuF/ 40422 + DATA TK_CuF/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, CuF 2 1.051025005202, 1.130850138034, 1.226174920404, 1.334175028473, CuF 3 1.406175000292, 1.478924986563, 1.618174854637, 1.772025035334, CuF @@ -11937,7 +12029,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.260950078817, 5.382899782186, 5.499075164190, 5.651049830309, CuF D 5.821049918981, 5.928650014740, 5.972224885608, 6.000000000000, CuF E 7*0.0D+00/ CuF - DATA K_CuF/ 40422 + DATA K_CuF/ 61023 1 4.11958308D-06, 5.74897068D-02, 1.42097167D-01, 3.58119892D-01, CuF 2 8.85749157D-01, 2.09529996D+00, 3.30268065D+00, 4.41946007D+00, CuF 3 5.04409891D+00, 5.59511966D+00, 6.46869497D+00, 7.22401325D+00, CuF @@ -11952,7 +12044,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.58053650D+01, 1.61423801D+01, 1.64282636D+01, 1.67633609D+01, CuF D 1.71007081D+01, 1.72996166D+01, 1.73776783D+01, 1.74267861D+01, CuF E 7*0.0D+00/ CuF - DATA TK_ZnF/ 40422 + DATA TK_ZnF/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnF 2 1.049375162237, 1.126625036464, 1.218475049956, 1.322825161996, ZnF 3 1.392224920676, 1.462275094795, 1.596824821782, 1.745549906402, ZnF @@ -11966,7 +12058,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.831800330502, 4.898574845085, 5.029674795483, 5.221475018739, ZnF C 5.340600042414, 5.451975234573, 5.620324962502, 5.806850000238, ZnF D 5.922424671131, 5.969825230398, 6.000000000000, 8*0.0D+00/ ZnF - DATA K_ZnF/ 40422 + DATA K_ZnF/ 61023 1 -4.80438803D-05, 5.22860667D-02, 1.27646492D-01, 3.20695687D-01, ZnF 2 7.94430062D-01, 1.88528985D+00, 2.97776254D+00, 4.00008131D+00, ZnF 3 4.57496530D+00, 5.08476266D+00, 5.90260798D+00, 6.61756417D+00, ZnF @@ -11980,7 +12072,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.40111930D+01, 1.43358411D+01, 1.48919232D+01, 1.55506292D+01, ZnF C 1.58914456D+01, 1.61753930D+01, 1.65570795D+01, 1.69325878D+01, ZnF D 1.71477713D+01, 1.72330738D+01, 1.72866060D+01, 8*0.0D+00/ ZnF - DATA TK_GaF/ 40422 + DATA TK_GaF/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, GaF 2 1.053899791644, 1.138149828472, 1.239599819991, 1.354225008231, GaF 3 1.430349824424, 1.506150142125, 1.650025098376, 1.807174900994, GaF @@ -11995,7 +12087,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.876624725092, 4.946625050648, 5.123200308884, 5.295574988802, GaF D 5.505450038212, 5.653474976959, 5.823725015869, 5.929650225610, GaF E 5.972624865181, 6.000000000000, 5*0.0D+00/ GaF - DATA K_GaF/ 40422 + DATA K_GaF/ 61023 1 5.19123441D-05, 5.97365482D-02, 1.50058528D-01, 3.77423066D-01, GaF 2 9.31778220D-01, 2.19362399D+00, 3.45067277D+00, 4.59664328D+00, GaF 3 5.22931719D+00, 5.77644004D+00, 6.63318629D+00, 7.36437567D+00, GaF @@ -12010,7 +12102,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.38256348D+01, 1.40844894D+01, 1.46487856D+01, 1.51055369D+01, GaF D 1.55774550D+01, 1.58729006D+01, 1.61870821D+01, 1.63725464D+01, GaF E 1.64460818D+01, 1.64924754D+01, 5*0.0D+00/ GaF - DATA TK_GeF/ 40422 + DATA TK_GeF/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, GeF 2 1.050525088603, 1.129525108271, 1.224524886520, 1.331849971755, GeF 3 1.402700148499, 1.474399882592, 1.612175179346, 1.765874889605, GeF @@ -12025,7 +12117,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.914050120222, 5.069524773132, 5.246250146978, 5.472999947452, GeF D 5.636200026725, 5.818624938758, 5.926974858912, 5.971599992799, GeF E 6.000000000000, 6*0.0D+00/ GeF - DATA K_GeF/ 40422 + DATA K_GeF/ 61023 1 7.82079665D-05, 5.28145592D-02, 1.30227137D-01, 3.28023139D-01, GeF 2 8.11822096D-01, 1.92244609D+00, 3.04202782D+00, 4.07797485D+00, GeF 3 4.65405443D+00, 5.16509054D+00, 5.98279061D+00, 6.70117500D+00, GeF @@ -12040,7 +12132,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.42672548D+01, 1.48578384D+01, 1.54051274D+01, 1.59741835D+01, GeF D 1.63225348D+01, 1.66730104D+01, 1.68676506D+01, 1.69455914D+01, GeF E 1.69946111D+01, 6*0.0D+00/ GeF - DATA TK_AsF/ 40422 + DATA TK_AsF/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, AsF 2 1.052274796699, 1.134000208651, 1.231775065445, 1.342525195783, AsF 3 1.415274956031, 1.487950125328, 1.621374913860, 1.773625069414, AsF @@ -12054,7 +12146,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.898124923020, 4.963349803202, 5.117550288479, 5.291349724291, AsF C 5.507724746071, 5.657375236072, 5.826875196392, 5.930675189572, AsF D 5.973024950739, 6.000000000000, 9*0.0D+00/ AsF - DATA K_AsF/ 40422 + DATA K_AsF/ 61023 1 1.33612280D-05, 5.71635842D-02, 1.42603185D-01, 3.58664247D-01, AsF 2 8.87057314D-01, 2.09405437D+00, 3.29652884D+00, 4.40384695D+00, AsF 3 5.01258537D+00, 5.54342720D+00, 6.35378330D+00, 7.07528884D+00, AsF @@ -12068,7 +12160,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.29434517D+01, 1.32133324D+01, 1.37687196D+01, 1.42839377D+01, AsF C 1.48123832D+01, 1.51288214D+01, 1.54551573D+01, 1.56428946D+01, AsF D 1.57174332D+01, 1.57643687D+01, 9*0.0D+00/ AsF - DATA TK_SeF/ 40422 + DATA TK_SeF/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, SeF 2 1.051000009372, 1.130725135634, 1.225724912895, 1.334075025860, SeF 3 1.404550186948, 1.475324901124, 1.609350118933, 1.757850183293, SeF @@ -12082,7 +12174,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.270125427916, 5.392249966924, 5.505150087662, 5.663400234748, SeF C 5.815299655598, 5.926774891931, 5.971599992799, 6.000000000000, SeF D 11*0.0D+00/ SeF - DATA K_SeF/ 40422 + DATA K_SeF/ 61023 1 -1.62101946D-06, 5.60935142D-02, 1.38656079D-01, 3.49038098D-01, SeF 2 8.64018945D-01, 2.04356157D+00, 3.21956401D+00, 4.31535821D+00, SeF 3 4.91441962D+00, 5.44167326D+00, 6.27443639D+00, 7.00325147D+00, SeF @@ -12096,7 +12188,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.57371286D+01, 1.60640026D+01, 1.63346397D+01, 1.66761569D+01, SeF C 1.69738841D+01, 1.71788609D+01, 1.72587512D+01, 1.73087168D+01, SeF D 11*0.0D+00/ SeF - DATA TK_BrF/ 40422 + DATA TK_BrF/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, BrF 2 1.051524921800, 1.132125162512, 1.227599945437, 1.336500071975, BrF 3 1.410724865590, 1.485575154581, 1.627975076028, 1.779150195278, BrF @@ -12110,7 +12202,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.084300154815, 5.273074934367, 5.393025040278, 5.503974894809, BrF C 5.651424910215, 5.817575116874, 5.927549782783, 5.971774962785, BrF D 6.000000000000, 10*0.0D+00/ BrF - DATA K_BrF/ 40422 + DATA K_BrF/ 61023 1 -4.33771027D-05, 6.01182763D-02, 1.48897171D-01, 3.75424093D-01, BrF 2 9.28033012D-01, 2.19298610D+00, 3.44335969D+00, 4.60538547D+00, BrF 3 5.26724073D+00, 5.84712731D+00, 6.75571435D+00, 7.50898328D+00, BrF @@ -12124,7 +12216,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50583927D+01, 1.57150163D+01, 1.60615319D+01, 1.63462369D+01, BrF C 1.66844707D+01, 1.70257303D+01, 1.72348464D+01, 1.73160138D+01, BrF D 1.73670547D+01, 10*0.0D+00/ BrF - DATA TK_RbF/ 40422 + DATA TK_RbF/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, RbF 2 1.049675168927, 1.127375048886, 1.219924812374, 1.325174829727, RbF 3 1.395324978040, 1.466800186168, 1.605050024369, 1.755225114524, RbF @@ -12139,7 +12231,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.882874760318, 5.013550031427, 5.204375043507, 5.326700174083, RbF D 5.445024677411, 5.617325268292, 5.805425236593, 5.921749786856, RbF E 5.969575177812, 6.000000000000, 5*0.0D+00/ RbF - DATA K_RbF/ 40422 + DATA K_RbF/ 61023 1 -8.69112123D-05, 5.49559818D-02, 1.34652191D-01, 3.39368153D-01, RbF 2 8.40131941D-01, 1.99181668D+00, 3.14471099D+00, 4.22145290D+00, RbF 3 4.82644189D+00, 5.36626039D+00, 6.23291589D+00, 6.97230831D+00, RbF @@ -12154,7 +12246,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.46728889D+01, 1.52082966D+01, 1.58460057D+01, 1.61872495D+01, RbF D 1.64806488D+01, 1.68603965D+01, 1.72300803D+01, 1.74424896D+01, RbF E 1.75270979D+01, 1.75802139D+01, 5*0.0D+00/ RbF - DATA TK_SrF/ 40422 + DATA TK_SrF/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, SrF 2 1.050525088603, 1.129525108271, 1.223974869990, 1.330799950846, SrF 3 1.400925112949, 1.471899830890, 1.608575093670, 1.763624842518, SrF @@ -12169,7 +12261,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.825049800293, 4.892824984204, 5.027825092559, 5.216849842094, SrF D 5.337399647894, 5.452900285426, 5.621950307475, 5.805700190981, SrF E 5.921974748281, 5.969675198846, 6.000000000000, 4*0.0D+00/ SrF - DATA K_SrF/ 40422 + DATA K_SrF/ 61023 1 -9.77895502D-05, 5.16331964D-02, 1.27571127D-01, 3.21605584D-01, SrF 2 7.96244783D-01, 1.88609897D+00, 2.97943409D+00, 3.99385968D+00, SrF 3 4.55577105D+00, 5.05518687D+00, 5.85778925D+00, 6.57545477D+00, SrF @@ -12184,65 +12276,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.35893819D+01, 1.38741186D+01, 1.43723307D+01, 1.49448342D+01, SrF D 1.52539313D+01, 1.55204866D+01, 1.58723498D+01, 1.62188443D+01, SrF E 1.64247376D+01, 1.65069358D+01, 1.65586040D+01, 4*0.0D+00/ SrF - DATA TK_YF/ 40422 + DATA TK_YF/ 61023 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, YF - 2 1.054374802663, 1.139349859814, 1.241774791551, 1.357250086968, YF - 3 1.432374875681, 1.507425161684, 1.648925064660, 1.808049917852, YF - 4 1.971249828658, 2.100950228319, 2.224925377455, 2.341424914255, YF - 5 2.451800179606, 2.753774858970, 2.950649951206, 3.190274623725, YF - 6 3.309100217526, 3.421499839074, 3.626299768276, 3.698300108091, YF - 7 3.772050100922, 3.871450192932, 3.973925153770, 4.042374548677, YF - 8 4.112325165280, 4.186300210003, 4.254249966601, 4.300375145927, YF - 9 4.343524962316, 4.439699623387, 4.474300223142, 4.510825091026, YF - A 4.562849956169, 4.619424969320, 4.670150060937, 4.741475083392, YF - B 4.819724735014, 4.903325012240, 4.986399943659, 5.172299702925, YF - C 5.344000052671, 5.514300202395, 5.661550187481, 5.833825225162, YF + 2 1.054374802663, 1.139349859814, 1.241799792113, 1.357275087669, YF + 3 1.432424876947, 1.507475162451, 1.648975066210, 1.808124918819, YF + 4 1.971349831343, 2.101000219775, 2.224950383041, 2.341524896714, YF + 5 2.451775174376, 2.753924890966, 2.950950016132, 3.190649705375, YF + 6 3.309425286721, 3.421674809458, 3.625974821302, 3.698125139013, YF + 7 3.772075096470, 3.871550213620, 3.974175208139, 4.042624553703, YF + 8 4.112875139736, 4.186875114301, 4.254825097571, 4.300925051478, YF + 9 4.343825025226, 4.439299694523, 4.474125186649, 4.510900078413, YF + A 4.562799964702, 4.619474960604, 4.670150060937, 4.741475083392, YF + B 4.819724735014, 4.903325012240, 4.986399943659, 5.172274706810, YF + C 5.343975047198, 5.514300202395, 5.661550187481, 5.833800229409, YF D 5.933750150661, 5.974150191370, 6.000000000000, 8*0.0D+00/ YF - DATA K_YF/ 40422 + DATA K_YF/ 61023 1 -7.69828930D-05, 6.18770477D-02, 1.55381163D-01, 3.91818628D-01, YF - 2 9.67621375D-01, 2.27575150D+00, 3.57715768D+00, 4.75790176D+00, YF - 3 5.39601693D+00, 5.95015373D+00, 6.81327241D+00, 7.57037798D+00, YF - 4 8.18266123D+00, 8.58762573D+00, 8.92994227D+00, 9.22611414D+00, YF - 5 9.49138490D+00, 1.01415356D+01, 1.04854528D+01, 1.08126084D+01, YF - 6 1.09433264D+01, 1.10539209D+01, 1.12599311D+01, 1.13482842D+01, YF - 7 1.14502796D+01, 1.15971756D+01, 1.17413492D+01, 1.18265199D+01, YF - 8 1.19042462D+01, 1.19798545D+01, 1.20484384D+01, 1.20981153D+01, YF - 9 1.21504973D+01, 1.23141221D+01, 1.23993547D+01, 1.25088311D+01, YF - A 1.26982278D+01, 1.29376619D+01, 1.31672531D+01, 1.34922498D+01, YF - B 1.38334352D+01, 1.41705817D+01, 1.44760264D+01, 1.50641564D+01, YF - C 1.55147416D+01, 1.58993997D+01, 1.61970274D+01, 1.65170121D+01, YF - D 1.66926333D+01, 1.67620273D+01, 1.68060036D+01, 8*0.0D+00/ YF - DATA TK_AgF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AgF - 2 1.051174980181, 1.131225145233, 1.226399924158, 1.334300031740, AgF - 3 1.406125008633, 1.478774982682, 1.618699864831, 1.775425101460, AgF - 4 1.935449961603, 2.050425124914, 2.170499975658, 2.287000273763, AgF - 5 2.396250240710, 2.747075333684, 3.011399990914, 3.271100278035, AgF - 6 3.493375170500, 3.616725129385, 3.727274993869, 3.810775282647, AgF - 7 3.900774782607, 3.978424816573, 4.026349914016, 4.073949979253, AgF - 8 4.121175122894, 4.168149690789, 4.232800031992, 4.302924869808, AgF - 9 4.374700038151, 4.432249923620, 4.487450190504, 4.523999785725, AgF - A 4.559875384066, 4.608124984799, 4.661900250528, 4.719125069821, AgF - B 4.775249658447, 4.843374920707, 4.912850319999, 5.061675134861, AgF - C 5.241475085085, 5.358874835055, 5.471824948514, 5.635625127572, AgF - D 5.818250002371, 5.926799887803, 5.971525005662, 6.000000000000, AgF + 2 9.67621375D-01, 2.27575150D+00, 3.57744359D+00, 4.75812967D+00, YF + 3 5.39641225D+00, 5.95049821D+00, 6.81354196D+00, 7.57069281D+00, YF + 4 8.18299734D+00, 8.58777131D+00, 8.93000807D+00, 9.22636053D+00, YF + 5 9.49132627D+00, 1.01418243D+01, 1.04859233D+01, 1.08130501D+01, YF + 6 1.09436611D+01, 1.10540875D+01, 1.12595587D+01, 1.13480549D+01, YF + 7 1.14503135D+01, 1.15973084D+01, 1.17416175D+01, 1.18266901D+01, YF + 8 1.19046095D+01, 1.19800823D+01, 1.20485480D+01, 1.20981530D+01, YF + 9 1.21502122D+01, 1.23123507D+01, 1.23979226D+01, 1.25080476D+01, YF + A 1.26969029D+01, 1.29366593D+01, 1.31659485D+01, 1.34908437D+01, YF + B 1.38319323D+01, 1.41689906D+01, 1.44743616D+01, 1.50622960D+01, YF + C 1.55128145D+01, 1.58974807D+01, 1.61950768D+01, 1.65149910D+01, YF + D 1.66906461D+01, 1.67600363D+01, 1.68040104D+01, 8*0.0D+00/ YF + DATA TK_AgF/ 61023 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, AgF + 2 1.051274963501, 1.131475150033, 1.226849931667, 1.334925048074, AgF + 3 1.406999862669, 1.479725007262, 1.619899888131, 1.777075138530, AgF + 4 1.937425014109, 2.053549990088, 2.174775129991, 2.293299711373, AgF + 5 2.403599957783, 2.749850013451, 3.012849880940, 3.276124861112, AgF + 6 3.495199936516, 3.618900068922, 3.733299951341, 3.817850042918, AgF + 7 3.906074965507, 3.981774914677, 4.032850224033, 4.081875324075, AgF + 8 4.129399997833, 4.176499945579, 4.237925126954, 4.305500219091, AgF + 9 4.377399602303, 4.430625201926, 4.484099817250, 4.521025286761, AgF + A 4.557999978910, 4.608799868663, 4.663250248095, 4.719700194252, AgF + B 4.774899621779, 4.843549957707, 4.913550203462, 5.065724740154, AgF + C 5.243325171371, 5.361700025717, 5.473575075215, 5.636549965340, AgF + D 5.818499959962, 5.926949863040, 5.971599992799, 6.000000000000, AgF E 7*0.0D+00/ AgF - DATA K_AgF/ 40422 - 1 -5.51786175D-05, 5.67824034D-02, 1.40881993D-01, 3.54897996D-01, AgF - 2 8.78189748D-01, 2.07708417D+00, 3.26878166D+00, 4.37242776D+00, AgF - 3 4.98917199D+00, 5.53411450D+00, 6.40346364D+00, 7.16405574D+00, AgF - 4 7.77689803D+00, 8.14429004D+00, 8.47993161D+00, 8.76852962D+00, AgF - 5 9.01122214D+00, 9.63241533D+00, 9.96407261D+00, 1.02045014D+01, AgF - 6 1.03593608D+01, 1.04265985D+01, 1.04744407D+01, 1.05036057D+01, AgF - 7 1.05341511D+01, 1.05728726D+01, 1.06126086D+01, 1.06722160D+01, AgF - 8 1.07563990D+01, 1.08658131D+01, 1.10507503D+01, 1.12796111D+01, AgF - 9 1.15337444D+01, 1.17583298D+01, 1.20032188D+01, 1.21848015D+01, AgF - A 1.23770352D+01, 1.26510754D+01, 1.29649030D+01, 1.32942246D+01, AgF - B 1.36031359D+01, 1.39532424D+01, 1.42804881D+01, 1.48874453D+01, AgF - C 1.54816841D+01, 1.58082754D+01, 1.60884552D+01, 1.64506136D+01, AgF - D 1.68110327D+01, 1.70101718D+01, 1.70897301D+01, 1.71397274D+01, AgF + DATA K_AgF/ 61023 + 1 -5.51786175D-05, 5.72320089D-02, 1.41327120D-01, 3.55765683D-01, AgF + 2 8.79815004D-01, 2.08052657D+00, 3.27389037D+00, 4.37816755D+00, AgF + 3 4.99617984D+00, 5.54077126D+00, 6.41005042D+00, 7.17111644D+00, AgF + 4 7.78365992D+00, 8.15359327D+00, 8.49112002D+00, 8.78322410D+00, AgF + 5 9.02665170D+00, 9.63644902D+00, 9.96562505D+00, 1.02084806D+01, AgF + 6 1.03604561D+01, 1.04276553D+01, 1.04767121D+01, 1.05058748D+01, AgF + 7 1.05358146D+01, 1.05732119D+01, 1.06148090D+01, 1.06753727D+01, AgF + 8 1.07583804D+01, 1.08650874D+01, 1.10348549D+01, 1.12485876D+01, AgF + 9 1.14984916D+01, 1.17039234D+01, 1.19382390D+01, 1.21197677D+01, AgF + A 1.23167047D+01, 1.26048912D+01, 1.29228352D+01, 1.32478811D+01, AgF + B 1.35521219D+01, 1.39055925D+01, 1.42357842D+01, 1.48558435D+01, AgF + C 1.54419138D+01, 1.57710551D+01, 1.60484658D+01, 1.64089660D+01, AgF + D 1.67683442D+01, 1.69674617D+01, 1.70469454D+01, 1.70968468D+01, AgF E 7*0.0D+00/ AgF - DATA TK_CdF/ 40422 + DATA TK_CdF/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CdF 2 1.049625167812, 1.127250046816, 1.219474886106, 1.324374923174, CdF 3 1.393949952745, 1.465050150284, 1.600774910781, 1.748999972668, CdF @@ -12257,7 +12349,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.232875002331, 5.348925158213, 5.455675069502, 5.623250295906, CdF D 5.811250215053, 5.923999974290, 5.970450190031, 6.000000000000, CdF E 7*0.0D+00/ CdF - DATA K_CdF/ 40422 + DATA K_CdF/ 61023 1 -3.84345935D-05, 5.16603213D-02, 1.26518216D-01, 3.18424451D-01, CdF 2 7.88613186D-01, 1.87075390D+00, 2.95315960D+00, 3.96677464D+00, CdF 3 4.53507251D+00, 5.04495734D+00, 5.85697999D+00, 6.55888276D+00, CdF @@ -12272,37 +12364,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.53851410D+01, 1.57059027D+01, 1.59706287D+01, 1.63424127D+01, CdF D 1.67144460D+01, 1.69216206D+01, 1.70043226D+01, 1.70562394D+01, CdF E 7*0.0D+00/ CdF - DATA TK_InF/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, InF - 2 1.053924792224, 1.138299832390, 1.239449845599, 1.353799999654, InF - 3 1.431624856697, 1.509700219567, 1.656424959127, 1.807074897989, InF - 4 1.972149852824, 2.123500246467, 2.273824815842, 2.407325227294, InF - 5 2.597574867645, 2.740074790545, 2.877999680343, 2.988849956966, InF - 6 3.096200069531, 3.390600252173, 3.593274903885, 3.742975238099, InF - 7 3.804175119069, 3.867850257412, 4.012024898536, 4.052049836968, InF - 8 4.092949820818, 4.191674930766, 4.237850139029, 4.285399928101, InF - 9 4.350500292136, 4.431924979281, 4.462624654422, 4.495199925114, InF - A 4.533200157534, 4.569299803943, 4.616700135008, 4.670075073685, InF - B 4.742200236223, 4.813624814586, 4.901199863412, 4.991475080098, InF - C 5.148399888405, 5.334750085239, 5.514925346109, 5.661300132973, InF - D 5.832000347317, 5.933275052594, 5.973975153939, 6.000000000000, InF + DATA TK_InF/ 61023 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, InF + 2 1.053974793384, 1.138424835655, 1.239674807187, 1.354125006212, InF + 3 1.432024866822, 1.510275183389, 1.657199826593, 1.807899915918, InF + 4 1.973149873245, 2.123700213222, 2.273299901327, 2.407075172783, InF + 5 2.598800123453, 2.742100226731, 2.880600007373, 2.992125229543, InF + 6 3.099450264394, 3.396125262785, 3.604724581777, 3.747600398376, InF + 7 3.808625118133, 3.872425394637, 4.015375277343, 4.057174935362, InF + 8 4.101025219660, 4.197925161787, 4.242175255808, 4.288500199742, InF + 9 4.351475139918, 4.431924979281, 4.462499627529, 4.494924894405, InF + A 4.533150166495, 4.569674741050, 4.616700135008, 4.669975080961, InF + B 4.741825157173, 4.813424848624, 4.901099841319, 4.991375059536, InF + C 5.149149754133, 5.335050037156, 5.514975357606, 5.661325138424, InF + D 5.832025352464, 5.933275052594, 5.973975153939, 6.000000000000, InF E 7*0.0D+00/ InF - DATA K_InF/ 40422 - 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.73663831D-01, InF - 2 9.22914835D-01, 2.17401204D+00, 3.41531781D+00, 4.54856727D+00, InF - 3 5.18910855D+00, 5.74537322D+00, 6.60471653D+00, 7.29688382D+00, InF - 4 7.90024530D+00, 8.35441356D+00, 8.73932131D+00, 9.03793052D+00, InF - 5 9.40251962D+00, 9.63409331D+00, 9.83359460D+00, 9.98472575D+00, InF - 6 1.01282208D+01, 1.05007953D+01, 1.07113353D+01, 1.08287862D+01, InF - 7 1.08661396D+01, 1.08999593D+01, 1.09891135D+01, 1.10279464D+01, InF - 8 1.10768851D+01, 1.12264282D+01, 1.13052566D+01, 1.13894684D+01, InF - 9 1.15119918D+01, 1.16965145D+01, 1.17830752D+01, 1.18885863D+01, InF - A 1.20302423D+01, 1.21815127D+01, 1.23979899D+01, 1.26536385D+01, InF - B 1.29980559D+01, 1.33225908D+01, 1.36889350D+01, 1.40291818D+01, InF - C 1.45407298D+01, 1.50450179D+01, 1.54576123D+01, 1.57557261D+01, InF - D 1.60748388D+01, 1.62537572D+01, 1.63239686D+01, 1.63684198D+01, InF + DATA K_InF/ 61023 + 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.74096721D-01, InF + 2 9.23723031D-01, 2.17570875D+00, 3.41780671D+00, 4.55144321D+00, InF + 3 5.19216568D+00, 5.74918569D+00, 6.60871401D+00, 7.30025531D+00, InF + 4 7.90351702D+00, 8.35496489D+00, 8.73807198D+00, 9.03740550D+00, InF + 5 9.40465126D+00, 9.63716976D+00, 9.83720307D+00, 9.98913225D+00, InF + 6 1.01325370D+01, 1.05071812D+01, 1.07215828D+01, 1.08317799D+01, InF + 7 1.08684769D+01, 1.09017308D+01, 1.09876681D+01, 1.10270437D+01, InF + 8 1.10785393D+01, 1.12225694D+01, 1.12966757D+01, 1.13775142D+01, InF + 9 1.14950380D+01, 1.16766190D+01, 1.17625651D+01, 1.18673079D+01, InF + A 1.20095523D+01, 1.21625549D+01, 1.23772973D+01, 1.26324089D+01, InF + B 1.29755314D+01, 1.33009619D+01, 1.36678312D+01, 1.40081770D+01, InF + C 1.45224170D+01, 1.50253164D+01, 1.54373518D+01, 1.57354519D+01, InF + D 1.60545983D+01, 1.62334883D+01, 1.63037054D+01, 1.63481600D+01, InF E 7*0.0D+00/ InF - DATA TK_SnF/ 40422 + DATA TK_SnF/ 61023 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, SnF 2 1.051174980181, 1.131200144754, 1.226824931250, 1.335800061736, SnF 3 1.409424834052, 1.483150101323, 1.623724969469, 1.771650022961, SnF @@ -12317,7 +12409,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.782775208827, 4.853099859845, 4.924150019103, 5.085449956744, SnF D 5.270250406669, 5.503974894809, 5.653799922852, 5.821900091791, SnF E 5.929050099088, 5.972374859882, 6.000000000000, 4*0.0D+00/ SnF - DATA K_SnF/ 40422 + DATA K_SnF/ 61023 1 -9.16253484D-05, 5.25438220D-02, 1.30430481D-01, 3.28661875D-01, SnF 2 8.13526368D-01, 1.92511589D+00, 3.03704956D+00, 4.07311542D+00, SnF 3 4.66063491D+00, 5.17441290D+00, 5.98786015D+00, 6.66484049D+00, SnF @@ -12332,63 +12424,63 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.32713466D+01, 1.36008659D+01, 1.39053940D+01, 1.45016913D+01, SnF D 1.50573683D+01, 1.56275056D+01, 1.59413658D+01, 1.62621435D+01, SnF E 1.64542619D+01, 1.65298384D+01, 1.65774810D+01, 4*0.0D+00/ SnF - DATA TK_SbF/ 40422 + DATA TK_SbF/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, SbF - 2 1.052299792529, 1.134125211895, 1.231300052100, 1.341675188207, SbF - 3 1.415874969262, 1.490549791813, 1.632075161019, 1.784099818152, SbF - 4 1.960200059282, 2.126624710959, 2.286350137067, 2.532850211945, SbF - 5 2.635475159637, 2.742275264427, 3.013349984504, 3.255125081701, SbF - 6 3.585599943172, 3.712299664678, 3.843299898500, 3.913900152042, SbF - 7 3.991375073776, 4.068150000661, 4.170250045607, 4.241675149389, SbF - 8 4.335175015904, 4.472749899918, 4.513650057041, 4.552849847345, SbF - 9 4.613225081127, 4.663625185907, 4.723024967960, 4.783175143419, SbF - A 4.861499985440, 4.941374872232, 5.098124976728, 5.303324944826, SbF - B 5.505600013488, 5.652550130955, 5.823750011830, 5.930400234322, SbF + 2 1.052324788359, 1.134200213842, 1.231400054910, 1.341825190356, SbF + 3 1.416099974223, 1.490799796084, 1.632425169428, 1.784524826515, SbF + 4 1.960675068372, 2.126924658128, 2.286500168613, 2.532800220318, SbF + 5 2.635325185757, 2.742025210576, 3.013399994860, 3.255674992096, SbF + 6 3.585999875744, 3.712924724131, 3.844300117229, 3.914775000924, SbF + 7 3.992050219557, 4.068649922798, 4.171299863201, 4.242000218561, SbF + 8 4.335050037000, 4.473099972904, 4.513975127040, 4.553049890006, SbF + 9 4.613150094102, 4.663450214928, 4.723049973312, 4.783425102539, SbF + A 4.861875067145, 4.941849975473, 5.098650086847, 5.303625010543, SbF + B 5.505749988763, 5.652675110145, 5.823824999714, 5.930425230254, SbF C 5.972874918654, 6.000000000000, 13*0.0D+00/ SbF - DATA K_SbF/ 40422 + DATA K_SbF/ 61023 1 4.41641246D-05, 5.67279964D-02, 1.41470892D-01, 3.56198696D-01, SbF - 2 8.80282161D-01, 2.07890208D+00, 3.26504540D+00, 4.36170693D+00, SbF - 3 4.97836248D+00, 5.51885974D+00, 6.36629615D+00, 7.08127129D+00, SbF - 4 7.73297083D+00, 8.23078586D+00, 8.63511381D+00, 9.14537817D+00, SbF - 5 9.31601210D+00, 9.46742877D+00, 9.75281870D+00, 9.92978542D+00, SbF - 6 1.01305043D+01, 1.02165244D+01, 1.03096324D+01, 1.03574030D+01, SbF - 7 1.04072014D+01, 1.04594892D+01, 1.05575673D+01, 1.06645114D+01, SbF - 8 1.08655017D+01, 1.13145307D+01, 1.14955863D+01, 1.16899947D+01, SbF - 9 1.20179534D+01, 1.23033433D+01, 1.26365816D+01, 1.29595566D+01, SbF - A 1.33499014D+01, 1.37106722D+01, 1.43189043D+01, 1.49574066D+01, SbF - B 1.54655847D+01, 1.57844387D+01, 1.61201394D+01, 1.63153624D+01, SbF - C 1.63908214D+01, 1.64384185D+01, 13*0.0D+00/ SbF - DATA TK_IF/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, IF - 2 1.051949850910, 1.133250189181, 1.229550002427, 1.339100136273, IF - 3 1.414874947605, 1.491774812738, 1.637824827477, 1.790024973250, IF - 4 1.963775120035, 2.136899905326, 2.303224933982, 2.472024941901, IF - 5 2.660249912402, 2.810650310889, 2.965675047233, 3.213299793792, IF - 6 3.345600188993, 3.474825344833, 3.562050066934, 3.671349829854, IF - 7 3.748900175646, 3.828225218622, 3.964224990789, 4.048649897119, IF - 8 4.114149922889, 4.166299748817, 4.212299654340, 4.247750401190, IF - 9 4.280749901331, 4.326450112837, 4.373625222667, 4.489199903612, IF - A 4.524799663705, 4.557049949184, 4.644375311869, 4.696875085499, IF - B 4.749050159299, 4.834925058428, 4.913025290865, 5.075049824576, IF - C 5.168524756356, 5.281500044741, 5.389675261724, 5.498150307459, IF - D 5.647075097939, 5.818599942999, 5.927699814413, 5.971849949922, IF + 2 8.80680235D-01, 2.07991068D+00, 3.26615063D+00, 4.36304313D+00, SbF + 3 4.98010489D+00, 5.52054910D+00, 6.36814934D+00, 7.08304524D+00, SbF + 4 7.73453204D+00, 8.23160498D+00, 8.63546569D+00, 9.14528891D+00, SbF + 5 9.31578105D+00, 9.46710381D+00, 9.75286119D+00, 9.93013648D+00, SbF + 6 1.01307622D+01, 1.02169668D+01, 1.03103271D+01, 1.03579687D+01, SbF + 7 1.04075843D+01, 1.04596525D+01, 1.05579485D+01, 1.06632020D+01, SbF + 8 1.08616663D+01, 1.13102919D+01, 1.14909446D+01, 1.16844563D+01, SbF + 9 1.20104446D+01, 1.22949148D+01, 1.26289475D+01, 1.29528116D+01, SbF + A 1.33433518D+01, 1.37041523D+01, 1.43118766D+01, 1.49491201D+01, SbF + B 1.54566668D+01, 1.57753665D+01, 1.61108961D+01, 1.63059993D+01, SbF + C 1.63814055D+01, 1.64289978D+01, 13*0.0D+00/ SbF + DATA TK_IF/ 61023 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, IF + 2 1.051974846739, 1.133350191777, 1.229725007541, 1.339375144810, IF + 3 1.415249955479, 1.492274821279, 1.638424837036, 1.790449982932, IF + 4 1.964675131851, 2.139225159211, 2.306200104221, 2.472849938706, IF + 5 2.667699594220, 2.821199945762, 2.973450055338, 3.214425028150, IF + 6 3.346849976924, 3.475800249857, 3.562524988408, 3.671824749147, IF + 7 3.749450081414, 3.828850115843, 3.966799838866, 4.050250146994, IF + 8 4.114699829347, 4.167349575608, 4.213499841896, 4.248900206392, IF + 9 4.281750118537, 4.327075245963, 4.373875179756, 4.488874960513, IF + A 4.524649686584, 4.556999957886, 4.644675375124, 4.697575203680, IF + B 4.750299953110, 4.836424798032, 4.914250086925, 5.075824986656, IF + C 5.171324854447, 5.282050160321, 5.390475253399, 5.498600237761, IF + D 5.646700161805, 5.817500129596, 5.927299805258, 5.971699975648, IF E 6.000000000000, 6*0.0D+00/ IF - DATA K_IF/ 40422 - 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.75583854D-01, IF - 2 9.28927567D-01, 2.19430574D+00, 3.44333291D+00, 4.59967365D+00, IF - 3 5.26689722D+00, 5.85348789D+00, 6.76729249D+00, 7.50937561D+00, IF - 4 8.17393067D+00, 8.70527820D+00, 9.13358476D+00, 9.50702292D+00, IF - 5 9.85893535D+00, 1.00939866D+01, 1.02975617D+01, 1.05556213D+01, IF - 6 1.06672328D+01, 1.07610981D+01, 1.08107986D+01, 1.08380364D+01, IF - 7 1.08192070D+01, 1.07646902D+01, 1.06263283D+01, 1.05472773D+01, IF - 8 1.05106439D+01, 1.05113666D+01, 1.05450967D+01, 1.05970113D+01, IF - 9 1.06666800D+01, 1.07950516D+01, 1.09612280D+01, 1.14942336D+01, IF - A 1.16939401D+01, 1.18870939D+01, 1.24419872D+01, 1.27763069D+01, IF - B 1.30962162D+01, 1.35838069D+01, 1.39814725D+01, 1.46794299D+01, IF - C 1.50172019D+01, 1.53759374D+01, 1.56789214D+01, 1.59516049D+01, IF - D 1.62873948D+01, 1.66341774D+01, 1.68388062D+01, 1.69188899D+01, IF - E 1.69692402D+01, 6*0.0D+00/ IF - DATA TK_CsF/ 40422 + DATA K_IF/ 61023 + 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.76036016D-01, IF + 2 9.29350529D-01, 2.19573451D+00, 3.44538805D+00, 4.60227486D+00, IF + 3 5.26996615D+00, 5.85703705D+00, 6.77059189D+00, 7.51121058D+00, IF + 4 8.17698347D+00, 8.71175019D+00, 9.14066615D+00, 9.50871103D+00, IF + 5 9.87151523D+00, 1.01090291D+01, 1.03068349D+01, 1.05566377D+01, IF + 6 1.06682155D+01, 1.07617339D+01, 1.08110187D+01, 1.08380289D+01, IF + 7 1.08189451D+01, 1.07641440D+01, 1.06236396D+01, 1.05459565D+01, IF + 8 1.05101163D+01, 1.05107484D+01, 1.05444143D+01, 1.05958887D+01, IF + 9 1.06646278D+01, 1.07906775D+01, 1.09539634D+01, 1.14807759D+01, IF + A 1.16805767D+01, 1.18736831D+01, 1.24294830D+01, 1.27656333D+01, IF + B 1.30880809D+01, 1.35755388D+01, 1.39705320D+01, 1.46647600D+01, IF + C 1.50087068D+01, 1.53592540D+01, 1.56624786D+01, 1.59339341D+01, IF + D 1.62676559D+01, 1.66129664D+01, 1.68189093D+01, 1.68994313D+01, IF + E 1.69500372D+01, 6*0.0D+00/ IF + DATA TK_CsF/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, CsF 2 1.049700169484, 1.127425049714, 1.219949808277, 1.325199830135, CsF 3 1.395524982902, 1.467175193858, 1.606150039751, 1.756100137476, CsF @@ -12403,7 +12495,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.817625117179, 4.883199830355, 5.013975120847, 5.204100090593, CsF D 5.326550142136, 5.445724837284, 5.619350000462, 5.807374913160, CsF E 5.922399675417, 5.969825230398, 6.000000000000, 4*0.0D+00/ CsF - DATA K_CsF/ 40422 + DATA K_CsF/ 61023 1 1.76291173D-05, 5.49602189D-02, 1.34511309D-01, 3.38855106D-01, CsF 2 8.39112930D-01, 1.98901897D+00, 3.13949572D+00, 4.21435631D+00, CsF 3 4.81973084D+00, 5.35972417D+00, 6.22851222D+00, 6.96457658D+00, CsF @@ -12418,7 +12510,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.43673200D+01, 1.46679110D+01, 1.51967166D+01, 1.58250382D+01, CsF D 1.61632750D+01, 1.64559174D+01, 1.68349264D+01, 1.72013954D+01, CsF E 1.74100707D+01, 1.74935176D+01, 1.75459348D+01, 4*0.0D+00/ CsF - DATA TK_BaF/ 40422 + DATA TK_BaF/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, BaF 2 1.050925021882, 1.130525131794, 1.225599910809, 1.333275004952, BaF 3 1.404500185909, 1.476624930154, 1.615199794826, 1.768849949555, BaF @@ -12433,7 +12525,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.917299592726, 5.062325019254, 5.261449992629, 5.386999890442, BaF D 5.506674836294, 5.666124762192, 5.815824768711, 5.926949863040, BaF E 5.971699975648, 6.000000000000, 5*0.0D+00/ BaF - DATA K_BaF/ 40422 + DATA K_BaF/ 61023 1 1.20597733D-05, 5.20019317D-02, 1.28526841D-01, 3.23152128D-01, BaF 2 7.99978481D-01, 1.89338994D+00, 2.98800039D+00, 4.00370185D+00, BaF 3 4.56973138D+00, 5.07217502D+00, 5.87619874D+00, 6.57929078D+00, BaF @@ -12448,35 +12540,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.38936305D+01, 1.44025998D+01, 1.49748881D+01, 1.52811685D+01, BaF D 1.55450437D+01, 1.58654091D+01, 1.61429407D+01, 1.63385331D+01, BaF E 1.64153358D+01, 1.64634040D+01, 5*0.0D+00/ BaF - DATA TK_LaF/ 40422 + DATA TK_LaF/ 61023 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, LaF - 2 1.051374946821, 1.131625152913, 1.222749833172, 1.337375084774, LaF - 3 1.468824977761, 1.609825134416, 1.757425172233, 1.908649803699, LaF - 4 2.013975118874, 2.123175300491, 2.225425317425, 2.321525035747, LaF - 5 2.603349815514, 2.915974792631, 3.031525067548, 3.143975241208, LaF - 6 3.400574751242, 3.558400074519, 3.676599909481, 3.784974842333, LaF - 7 3.867025215663, 3.945274745944, 4.053349946027, 4.162950301776, LaF - 8 4.238450042431, 4.310350346614, 4.368600120010, 4.435525330474, LaF - 9 4.489574837957, 4.528200035899, 4.566724945689, 4.615774938599, LaF - A 4.671674801731, 4.741400067582, 4.811650144578, 4.889825307885, LaF - B 4.969025056104, 5.157125181077, 5.449349907017, 5.668224688562, LaF - C 5.830450028168, 5.935875263769, 5.974825335749, 6.000000000000, LaF + 2 1.051374946821, 1.131650153393, 1.222799834675, 1.337425085505, LaF + 3 1.468899965151, 1.609925137675, 1.757550175499, 1.908799806752, LaF + 4 2.014150156468, 2.123325275557, 2.225500303874, 2.321650062396, LaF + 5 2.603349815514, 2.916199756507, 3.031650093964, 3.144075263554, LaF + 6 3.400574751242, 3.558500095189, 3.676474931316, 3.784749881012, LaF + 7 3.866775162463, 3.945024694222, 4.053224918591, 4.162875314160, LaF + 8 4.238375054506, 4.310275358900, 4.368575124437, 4.435525330474, LaF + 9 4.489649824826, 4.528275023144, 4.566774956021, 4.615799943908, LaF + A 4.671674801731, 4.741400067582, 4.811675140504, 4.889875318665, LaF + B 4.969075066184, 5.157225201520, 5.449474884337, 5.668299704761, LaF + C 5.830500038463, 5.935900259627, 5.974825335749, 6.000000000000, LaF D 11*0.0D+00/ LaF - DATA K_LaF/ 40422 + DATA K_LaF/ 61023 1 1.92524662D-05, 5.94231841D-02, 1.46623216D-01, 3.69415985D-01, LaF - 2 9.13933170D-01, 2.15864044D+00, 3.34384289D+00, 4.55763283D+00, LaF - 3 5.65563626D+00, 6.57364913D+00, 7.32576725D+00, 7.93827738D+00, LaF - 4 8.29605149D+00, 8.62247656D+00, 8.89600577D+00, 9.13020058D+00, LaF - 5 9.72102662D+00, 1.02790255D+01, 1.04763019D+01, 1.06703815D+01, LaF - 6 1.11265943D+01, 1.14166516D+01, 1.16459863D+01, 1.18734544D+01, LaF - 7 1.20593100D+01, 1.22462364D+01, 1.25116956D+01, 1.27749437D+01, LaF - 8 1.29464199D+01, 1.31034781D+01, 1.32335259D+01, 1.34036709D+01, LaF - 9 1.35736488D+01, 1.37180132D+01, 1.38798792D+01, 1.41048380D+01, LaF - A 1.43735534D+01, 1.47075586D+01, 1.50290171D+01, 1.53622289D+01, LaF - B 1.56725493D+01, 1.63106133D+01, 1.70888267D+01, 1.75582941D+01, LaF - C 1.78674653D+01, 1.80563774D+01, 1.81243175D+01, 1.81677670D+01, LaF + 2 9.13933170D-01, 2.15899683D+00, 3.34443495D+00, 4.55810494D+00, LaF + 3 5.65618874D+00, 6.57422322D+00, 7.32633211D+00, 7.93882236D+00, LaF + 4 8.29660793D+00, 8.62289867D+00, 8.89619661D+00, 9.13049249D+00, LaF + 5 9.72102662D+00, 1.02794101D+01, 1.04765159D+01, 1.06705558D+01, LaF + 6 1.11265943D+01, 1.14168398D+01, 1.16457348D+01, 1.18729601D+01, LaF + 7 1.20587193D+01, 1.22456015D+01, 1.25112835D+01, 1.27744850D+01, LaF + 8 1.29457819D+01, 1.31026207D+01, 1.32325702D+01, 1.34025225D+01, LaF + 9 1.35725519D+01, 1.37168029D+01, 1.38784408D+01, 1.41031107D+01, LaF + A 1.43715011D+01, 1.47052619D+01, 1.50266028D+01, 1.53596774D+01, LaF + B 1.56697725D+01, 1.63075578D+01, 1.70853601D+01, 1.75545127D+01, LaF + C 1.78635413D+01, 1.80523647D+01, 1.81202481D+01, 1.81636899D+01, LaF D 11*0.0D+00/ LaF - DATA TK_HoF/ 40422 + DATA TK_HoF/ 61023 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, HoF 2 1.052799766127, 1.135300183836, 1.234475112305, 1.346199815811, HoF 3 1.419100053244, 1.491724811884, 1.631200139996, 1.791275001728, HoF @@ -12491,7 +12583,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.989524853852, 5.157575245031, 5.335299995745, 5.508224847768, HoF D 5.657175192873, 5.831950337022, 5.933025000979, 5.973900137897, HoF E 6.000000000000, 6*0.0D+00/ HoF - DATA K_HoF/ 40422 + DATA K_HoF/ 61023 1 -4.00097661D-05, 6.50539066D-02, 1.62598937D-01, 4.09105005D-01, HoF 2 1.01144930D+00, 2.38289892D+00, 3.74926954D+00, 4.99346410D+00, HoF 3 5.66988326D+00, 6.25659515D+00, 7.18681690D+00, 8.01385557D+00, HoF @@ -12506,7 +12598,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.56047314D+01, 1.61457847D+01, 1.66223089D+01, 1.70186225D+01, HoF D 1.73228937D+01, 1.76499355D+01, 1.78285059D+01, 1.78990214D+01, HoF E 1.79436003D+01, 6*0.0D+00/ HoF - DATA TK_YbF/ 40422 + DATA TK_YbF/ 61023 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, YbF 2 1.049875173386, 1.127850060863, 1.220874809035, 1.326699854581, YbF 3 1.465800165663, 1.600824912037, 1.753700087180, 1.909124813368, YbF @@ -12521,7 +12613,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.031950158462, 5.211449792102, 5.330700069942, 5.452650327657, YbF D 5.658300130740, 5.815349666371, 5.930800169230, 5.972874918654, YbF E 6.000000000000, 6*0.0D+00/ YbF - DATA K_YbF/ 40422 + DATA K_YbF/ 61023 1 5.10008977D-06, 5.16347399D-02, 1.27214769D-01, 3.19647030D-01, YbF 2 7.91372754D-01, 1.87603034D+00, 2.96426570D+00, 3.98188841D+00, YbF 3 5.04361708D+00, 5.84995877D+00, 6.57057633D+00, 7.15409348D+00, YbF @@ -12536,37 +12628,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.46127135D+01, 1.51904655D+01, 1.55155401D+01, 1.58116312D+01, YbF D 1.62507420D+01, 1.65509517D+01, 1.67584332D+01, 1.68318944D+01, YbF E 1.68787290D+01, 6*0.0D+00/ YbF - DATA TK_LuF/ 40422 + DATA TK_LuF/ 61023 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, LuF - 2 1.054024794544, 1.138524838266, 1.239824781579, 1.354275009240, LuF - 3 1.430849837080, 1.507200158232, 1.650675108530, 1.802024851076, LuF - 4 1.969974799291, 2.126699697751, 2.280774906742, 2.409124995680, LuF - 5 2.568000030567, 2.691975005024, 2.814174733464, 2.925300139681, LuF - 6 3.040174952328, 3.177224806184, 3.328475190274, 3.526049840289, LuF - 7 3.647500016007, 3.713899934475, 3.777475163595, 3.910599976128, LuF - 8 3.987325169285, 4.067975027914, 4.164100111880, 4.217374748553, LuF - 9 4.269475341962, 4.314499657260, 4.355224601302, 4.431025133420, LuF - A 4.463099756615, 4.496150131308, 4.534774875239, 4.571424989171, LuF - B 4.619499956247, 4.673674917842, 4.748300283271, 4.821825093360, LuF - C 4.912175309520, 5.007949796956, 5.175350113402, 5.335599946052, LuF - D 5.505475034092, 5.657775217583, 5.835224989158, 5.933950191952, LuF + 2 1.054049795124, 1.138549838919, 1.239874773043, 1.354375011258, LuF + 3 1.431349849736, 1.508200180886, 1.652375135085, 1.802849782913, LuF + 4 1.970249801806, 2.126774684543, 2.280649880492, 2.409174987379, LuF + 5 2.568599931640, 2.693224990980, 2.815599722435, 2.926824888972, LuF + 6 3.041749689853, 3.179850257209, 3.330775079273, 3.528799936882, LuF + 7 3.649224743979, 3.716099975770, 3.779024908744, 3.911650206964, LuF + 8 3.989099932209, 4.070924906556, 4.166049790057, 4.218749991730, LuF + 9 4.270550361656, 4.315024578439, 4.355199596265, 4.431150112012, LuF + A 4.463199778129, 4.496225147587, 4.534849861797, 4.571474999790, LuF + B 4.619474960604, 4.673599901480, 4.748200299801, 4.821750076577, LuF + C 4.912125298943, 5.007874781402, 5.175475092337, 5.335624941911, LuF + D 5.505450038212, 5.657750221718, 5.835199993200, 5.933925186791, LuF E 5.974250212760, 6.000000000000, 5*0.0D+00/ LuF - DATA K_LuF/ 40422 + DATA K_LuF/ 61023 1 9.60301581D-05, 6.17574874D-02, 1.55068662D-01, 3.90848245D-01, LuF - 2 9.64639741D-01, 2.27066569D+00, 3.56487838D+00, 4.74387641D+00, LuF - 3 5.39878335D+00, 5.96483823D+00, 6.84096807D+00, 7.56477646D+00, LuF - 4 8.19916591D+00, 8.68115484D+00, 9.08417834D+00, 9.37932401D+00, LuF - 5 9.70024526D+00, 9.91932021D+00, 1.01129965D+01, 1.02757502D+01, LuF - 6 1.04361916D+01, 1.06211334D+01, 1.08163431D+01, 1.10503009D+01, LuF - 7 1.11777338D+01, 1.12414595D+01, 1.12995718D+01, 1.14245491D+01, LuF - 8 1.15092855D+01, 1.16123833D+01, 1.17484399D+01, 1.18269216D+01, LuF - 9 1.19054084D+01, 1.19761440D+01, 1.20452355D+01, 1.22020585D+01, LuF - A 1.22865053D+01, 1.23882641D+01, 1.25269202D+01, 1.26761210D+01, LuF - B 1.28905588D+01, 1.31447535D+01, 1.34943662D+01, 1.38222902D+01, LuF - C 1.41936110D+01, 1.45482417D+01, 1.50830683D+01, 1.55140274D+01, LuF - D 1.59076518D+01, 1.62212571D+01, 1.65545884D+01, 1.67294205D+01, LuF - E 1.67991053D+01, 1.68431840D+01, 5*0.0D+00/ LuF - DATA TK_HgF/ 40422 + 2 9.65061180D-01, 2.27101925D+00, 3.56545385D+00, 4.74479560D+00, LuF + 3 5.40275609D+00, 5.97174144D+00, 6.85011387D+00, 7.56827518D+00, LuF + 4 8.20009213D+00, 8.68136607D+00, 9.08387412D+00, 9.37943253D+00, LuF + 5 9.70136859D+00, 9.92140298D+00, 1.01151508D+01, 1.02779217D+01, LuF + 6 1.04383535D+01, 1.06246104D+01, 1.08192199D+01, 1.10533409D+01, LuF + 7 1.11794373D+01, 1.12434935D+01, 1.13009139D+01, 1.14251515D+01, LuF + 8 1.15103295D+01, 1.16144410D+01, 1.17482866D+01, 1.18254644D+01, LuF + 9 1.19031314D+01, 1.19727695D+01, 1.20407350D+01, 1.21975682D+01, LuF + A 1.22818837D+01, 1.23835073D+01, 1.25221044D+01, 1.26711506D+01, LuF + B 1.28851738D+01, 1.31390516D+01, 1.34884791D+01, 1.38164816D+01, LuF + C 1.41878796D+01, 1.45424059D+01, 1.50778197D+01, 1.55084559D+01, LuF + D 1.59019509D+01, 1.62155542D+01, 1.65488843D+01, 1.67237160D+01, LuF + E 1.67934437D+01, 1.68375220D+01, 5*0.0D+00/ LuF + DATA TK_HgF/ 61023 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019249962976, HgF 2 1.049200158335, 1.126150028597, 1.217425207494, 1.321225186847, HgF 3 1.391349895074, 1.462100089520, 1.597674839167, 1.743474860577, HgF @@ -12581,7 +12673,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.211099856191, 5.334825073299, 5.447025134192, 5.616400074930, HgF D 5.801874874539, 5.920500001160, 5.969075072640, 6.000000000000, HgF E 7*0.0D+00/ HgF - DATA K_HgF/ 40422 + DATA K_HgF/ 61023 1 2.54131153D-05, 5.16328816D-02, 1.26139248D-01, 3.17669468D-01, HgF 2 7.87185894D-01, 1.86824091D+00, 2.94937557D+00, 3.96332821D+00, HgF 3 4.54250064D+00, 5.05524942D+00, 5.87487026D+00, 6.57323058D+00, HgF @@ -12596,37 +12688,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.54611270D+01, 1.58151876D+01, 1.60998089D+01, 1.64812284D+01, HgF D 1.68521928D+01, 1.70717271D+01, 1.71586019D+01, 1.72131267D+01, HgF E 7*0.0D+00/ HgF - DATA TK_TlF/ 40422 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, TlF - 2 1.052124821719, 1.133650199565, 1.231025044375, 1.340850176389, TlF - 3 1.415474960441, 1.491024799927, 1.636350015521, 1.793450043898, TlF - 4 1.952449847959, 2.054425176404, 2.157750246721, 2.351975049095, TlF - 5 2.703925112385, 2.951150059415, 3.171299863732, 3.464800102296, TlF - 6 3.568524933922, 3.684975428527, 3.767699959971, 3.853849735600, TlF - 7 3.908225145815, 3.969325119982, 4.023199939329, 4.060750287508, TlF - 8 4.096400024147, 4.191399873898, 4.234074814795, 4.277425145364, TlF - 9 4.325149835936, 4.369999872111, 4.428750039786, 4.488050104954, TlF - A 4.526199883637, 4.563874781241, 4.610449760183, 4.664375061532, TlF - B 4.726475133894, 4.787000272751, 4.855549661850, 4.926000031186, TlF - C 5.067275075053, 5.270325393921, 5.394150283928, 5.509275061331, TlF - D 5.667499531978, 5.816699957233, 5.927299805258, 5.971824954210, TlF - E 6.000000000000, 6*0.0D+00/ TlF - DATA K_TlF/ 40422 - 1 3.77550732D-05, 5.75688917D-02, 1.43134111D-01, 3.60211168D-01, TlF - 2 8.90541257D-01, 2.10307514D+00, 3.30960869D+00, 4.41710178D+00, TlF - 3 5.04632426D+00, 5.60020700D+00, 6.47758473D+00, 7.21684628D+00, TlF - 4 7.80966397D+00, 8.13036221D+00, 8.41915283D+00, 8.88474168D+00, TlF - 5 9.52605000D+00, 9.84864129D+00, 1.00682123D+01, 1.03035443D+01, TlF - 6 1.03845401D+01, 1.04766515D+01, 1.05406577D+01, 1.06061835D+01, TlF - 7 1.06506752D+01, 1.07114517D+01, 1.07825307D+01, 1.08448633D+01, TlF - 8 1.09141116D+01, 1.11357918D+01, 1.12454151D+01, 1.13593883D+01, TlF - 9 1.14875343D+01, 1.16130508D+01, 1.17942887D+01, 1.20113618D+01, TlF - A 1.21739593D+01, 1.23510194D+01, 1.25861832D+01, 1.28684277D+01, TlF - B 1.31902863D+01, 1.34895627D+01, 1.38051536D+01, 1.41022459D+01, TlF - C 1.46216128D+01, 1.52272713D+01, 1.55379858D+01, 1.57985020D+01, TlF - D 1.61237274D+01, 1.64053470D+01, 1.66028318D+01, 1.66802098D+01, TlF - E 1.67286288D+01, 6*0.0D+00/ TlF - DATA TK_PbF/ 40422 + DATA TK_TlF/ 61023 + 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, TlF + 2 1.052474763338, 1.134600224226, 1.232575086819, 1.343225076987, TlF + 3 1.419025050987, 1.495149896565, 1.642049919602, 1.800275133823, TlF + 4 1.959975054563, 2.060475344836, 2.163575198831, 2.355974746555, TlF + 5 2.726050191684, 2.980024546528, 3.191374863230, 3.479524616866, TlF + 6 3.586649766172, 3.708975201643, 3.790424905622, 3.875124967769, TlF + 7 3.933075005273, 3.994799919192, 4.055850162482, 4.124600052639, TlF + 8 4.207000352987, 4.283175163207, 4.329375027638, 4.374850012405, TlF + 9 4.427349795260, 4.484949672551, 4.523549854361, 4.562000094936, TlF + A 4.610399749296, 4.665874811372, 4.727574942543, 4.787725342923, TlF + B 4.857925011721, 4.929550222692, 5.078700137789, 5.276124871103, TlF + C 5.397824981218, 5.511649931399, 5.668974850546, 5.818250002371, TlF + D 5.927924861859, 5.972049915621, 6.000000000000, 8*0.0D+00/ TlF + DATA K_TlF/ 61023 + 1 3.77550732D-05, 5.80168409D-02, 1.44020890D-01, 3.62370813D-01, TlF + 2 8.96196885D-01, 2.11603712D+00, 3.32696598D+00, 4.43853257D+00, TlF + 3 5.07411219D+00, 5.62831350D+00, 6.50776816D+00, 7.24510225D+00, TlF + 4 7.83472168D+00, 8.14819992D+00, 8.43449556D+00, 8.89341192D+00, TlF + 5 9.55879346D+00, 9.88064873D+00, 1.00857651D+01, 1.03149363D+01, TlF + 6 1.03988640D+01, 1.04953777D+01, 1.05574441D+01, 1.06201921D+01, TlF + 7 1.06658009D+01, 1.07239514D+01, 1.07995036D+01, 1.09124817D+01, TlF + 8 1.10824035D+01, 1.12602325D+01, 1.13751397D+01, 1.14959073D+01, TlF + 9 1.16520376D+01, 1.18562025D+01, 1.20166864D+01, 1.21943279D+01, TlF + A 1.24362095D+01, 1.27246695D+01, 1.30426403D+01, 1.33386237D+01, TlF + B 1.36601804D+01, 1.39602993D+01, 1.45024346D+01, 1.50847617D+01, TlF + C 1.53885531D+01, 1.56453705D+01, 1.59682269D+01, 1.62497136D+01, TlF + D 1.64454314D+01, 1.65220926D+01, 1.65701171D+01, 8*0.0D+00/ TlF + DATA TK_PbF/ 61023 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, PbF 2 1.050650067752, 1.129900118885, 1.224424883515, 1.331374962296, PbF 3 1.402800150577, 1.475374902240, 1.613625007708, 1.763299836185, PbF @@ -12642,7 +12732,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.270150423667, 5.393150067350, 5.508724949464, 5.657450252272, PbF E 5.821825076543, 5.929100109631, 5.972399855594, 6.000000000000, PbF F 3*0.0D+00/ PbF - DATA K_PbF/ 40422 + DATA K_PbF/ 61023 1 3.52380932D-05, 5.02265585D-02, 1.23319969D-01, 3.10482649D-01, PbF 2 7.68512829D-01, 1.82117486D+00, 2.87531182D+00, 3.85476512D+00, PbF 3 4.40671068D+00, 4.89850331D+00, 5.67987374D+00, 6.35079742D+00, PbF @@ -12658,35 +12748,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.47070808D+01, 1.50282996D+01, 1.52987642D+01, 1.56134742D+01, PbF E 1.59299945D+01, 1.61238947D+01, 1.61999668D+01, 1.62478869D+01, PbF F 3*0.0D+00/ PbF - DATA TK_LiNa/ 40422 - 1 1.000000000000, 1.007175180655, 1.018274947959, 1.046700106853, LiNa - 2 1.119874878964, 1.205399945008, 1.303949795199, 1.373499976557, LiNa - 3 1.445325187898, 1.585325056104, 1.723224867122, 1.863075086175, LiNa - 4 2.017574944175, 2.180475226847, 2.362800132741, 2.535775019340, LiNa - 5 2.698175122412, 2.847574849985, 2.985924849206, 3.104699581984, LiNa - 6 3.206675274776, 3.301125000688, 3.404449834514, 3.507474709728, LiNa - 7 3.597724893474, 3.677324782835, 3.747725376960, 3.818674905565, LiNa - 8 3.851450125068, 3.886449985588, 3.921024920407, 3.953675144895, LiNa - 9 4.045275025611, 4.080174972341, 4.122850347687, 4.166124777685, LiNa - A 4.210699923961, 4.293374714172, 4.378124720255, 4.460449974051, LiNa - B 4.586024855264, 4.694849721497, 4.850075368843, 4.991550095519, LiNa - C 5.124275119371, 5.263324985600, 5.447875174638, 5.698475060749, LiNa - D 5.879575013804, 5.953325201797, 6.000000000000, 8*0.0D+00/ LiNa - DATA K_LiNa/ 40422 - 1 1.77354184D-06, 1.14977855D-01, 2.89488602D-01, 7.18463749D-01, LiNa - 2 1.71387377D+00, 2.70480381D+00, 3.65723878D+00, 4.22898701D+00, LiNa - 3 4.74695816D+00, 5.58549555D+00, 6.24149286D+00, 6.77992307D+00, LiNa - 4 7.26217478D+00, 7.66946561D+00, 8.02677253D+00, 8.29033626D+00, LiNa - 5 8.48689273D+00, 8.63441181D+00, 8.74825115D+00, 8.83003810D+00, LiNa - 6 8.88713822D+00, 8.92738466D+00, 8.95820121D+00, 8.98198777D+00, LiNa - 7 9.00767329D+00, 9.04545232D+00, 9.10525376D+00, 9.21918441D+00, LiNa - 8 9.30285577D+00, 9.42167530D+00, 9.57234271D+00, 9.74474668D+00, LiNa - 9 1.03488025D+01, 1.06061329D+01, 1.09265067D+01, 1.12490490D+01, LiNa - A 1.15719087D+01, 1.21322461D+01, 1.26468104D+01, 1.30895702D+01, LiNa - B 1.36695570D+01, 1.40952078D+01, 1.46088012D+01, 1.50101687D+01, LiNa - C 1.53532095D+01, 1.56967223D+01, 1.61427526D+01, 1.67257871D+01, LiNa - D 1.71188374D+01, 1.72708764D+01, 1.73647240D+01, 8*0.0D+00/ LiNa - DATA TK_AsP/ 40422 + DATA TK_LiNa/ 61023 + 1 1.000000000000, 1.007250183183, 1.018424950270, 1.047050112792, LiNa + 2 1.120774904630, 1.206924970535, 1.306224852930, 1.376375036562, LiNa + 3 1.448725029827, 1.590050169016, 1.729075003551, 1.869724879006, LiNa + 4 2.026474936599, 2.192975046655, 2.375174977995, 2.550825050580, LiNa + 5 2.710499969283, 2.857125002549, 2.993150203190, 3.109499742943, LiNa + 6 3.210249982791, 3.305575209297, 3.409924843330, 3.513349990118, LiNa + 7 3.605024538737, 3.685375369555, 3.756274906334, 3.827200272816, LiNa + 8 3.862175128206, 3.899124761835, 3.935075429444, 3.969625187031, LiNa + 9 4.014875310621, 4.062075083081, 4.099775347342, 4.137674844588, LiNa + A 4.182099952057, 4.224150192854, 4.306725012682, 4.391400116272, LiNa + B 4.473725103236, 4.703950102109, 4.856349835058, 4.996875277503, LiNa + C 5.129525021418, 5.267449937706, 5.452850293872, 5.700099819856, LiNa + D 5.880200068654, 5.953550165786, 6.000000000000, 8*0.0D+00/ LiNa + DATA K_LiNa/ 61023 + 1 1.77354184D-06, 1.16170686D-01, 2.91819431D-01, 7.23589995D-01, LiNa + 2 1.72521468D+00, 2.72098412D+00, 3.67715495D+00, 4.25105715D+00, LiNa + 3 4.76984502D+00, 5.61046089D+00, 6.26632029D+00, 6.80290878D+00, LiNa + 4 7.28690820D+00, 7.69702652D+00, 8.04783061D+00, 8.31041169D+00, LiNa + 5 8.50015669D+00, 8.64292803D+00, 8.75365060D+00, 8.83301669D+00, LiNa + 6 8.88889054D+00, 8.92897345D+00, 8.95954664D+00, 8.98338439D+00, LiNa + 7 9.01029259D+00, 9.05009708D+00, 9.11212064D+00, 9.22549333D+00, LiNa + 8 9.31288205D+00, 9.43585841D+00, 9.58946551D+00, 9.76861053D+00, LiNa + 9 1.00437093D+01, 1.03656969D+01, 1.06371058D+01, 1.09141003D+01, LiNa + A 1.12359203D+01, 1.15318792D+01, 1.20763650D+01, 1.25769583D+01, LiNa + B 1.30086059D+01, 1.39768433D+01, 1.44752939D+01, 1.48713229D+01, LiNa + C 1.52126822D+01, 1.55520471D+01, 1.59976852D+01, 1.65691199D+01, LiNa + D 1.69577969D+01, 1.71083025D+01, 1.72013046D+01, 8*0.0D+00/ LiNa + DATA TK_AsP/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, AsP 2 1.052724764388, 1.135200200761, 1.233500099227, 1.344524856367, AsP 3 1.419475064529, 1.494524881085, 1.639249850180, 1.798675155599, AsP @@ -12700,7 +12790,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.994175012930, 5.237700151022, 5.468875025813, 5.630400039926, AsP C 5.814649647612, 5.926224982731, 5.971300044251, 6.000000000000, AsP D 11*0.0D+00/ AsP - DATA K_AsP/ 40422 + DATA K_AsP/ 61023 1 8.14525783D-05, 6.09336454D-02, 1.51661521D-01, 3.82152222D-01, AsP 2 9.44672192D-01, 2.22813459D+00, 3.49883982D+00, 4.66293262D+00, AsP 3 5.31818055D+00, 5.88809021D+00, 6.79225286D+00, 7.56516856D+00, AsP @@ -12714,35 +12804,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.48375078D+01, 1.55061574D+01, 1.60229687D+01, 1.63397484D+01, AsP C 1.66723364D+01, 1.68634101D+01, 1.69389370D+01, 1.69865979D+01, AsP D 11*0.0D+00/ AsP - DATA TK_SbP/ 40422 + DATA TK_SbP/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SbP - 2 1.052049834229, 1.133500195671, 1.230450028221, 1.339900161108, SbP - 3 1.414449939575, 1.490049783273, 1.635175212944, 1.790249978376, SbP - 4 1.950399810423, 2.081600271293, 2.211074860535, 2.350025384837, SbP - 5 2.494150025145, 2.834875043707, 3.086799743570, 3.218124854132, SbP - 6 3.349475279417, 3.602499973975, 3.672799701001, 3.747675385526, SbP - 7 3.880100102040, 3.931450063157, 3.990574900998, 4.036025073183, SbP - 8 4.079525012289, 4.179975297838, 4.216849842551, 4.254700069099, SbP - 9 4.297999753262, 4.337524628646, 4.384500117150, 4.439399676739, SbP - A 4.516150149764, 4.596100073700, 4.678099898736, 4.758324874538, SbP - B 4.957850413714, 5.072125148869, 5.189174728600, 5.330750080317, SbP - C 5.461274840462, 5.625474915153, 5.804475193952, 5.921974748281, SbP + 2 1.052074830059, 1.133550196969, 1.230550031030, 1.340050164929, SbP + 3 1.414649943354, 1.490274787116, 1.635475162538, 1.790599986350, SbP + 4 1.950824818205, 2.082100376720, 2.211499783656, 2.350175359010, SbP + 5 2.494699930136, 2.834425121390, 3.085924895404, 3.217624746624, SbP + 6 3.349375258518, 3.602524969568, 3.673749911717, 3.749325102831, SbP + 7 3.880100102040, 3.931175112501, 3.990199820009, 4.035875041862, SbP + 8 4.079575004273, 4.181175106673, 4.217799789906, 4.255275090027, SbP + 9 4.298499867527, 4.337999725851, 4.384975215503, 4.439924583372, SbP + A 4.516650063659, 4.596649979757, 4.678675022022, 4.759000015439, SbP + B 4.958350328370, 5.072400208134, 5.189324703375, 5.330825095881, SbP + C 5.461399819331, 5.625599893754, 5.804600220889, 5.921999743995, SbP D 5.969675198846, 6.000000000000, 9*0.0D+00/ SbP - DATA K_SbP/ 40422 + DATA K_SbP/ 61023 1 -3.41644434D-05, 5.99188306D-02, 1.48621180D-01, 3.74825989D-01, SbP - 2 9.26515072D-01, 2.18825383D+00, 3.43891934D+00, 4.58749635D+00, SbP - 3 5.24105431D+00, 5.81662073D+00, 6.72474802D+00, 7.47987201D+00, SbP - 4 8.09545267D+00, 8.51076000D+00, 8.86116986D+00, 9.18314920D+00, SbP - 5 9.46570359D+00, 9.96396234D+00, 1.02211738D+01, 1.03304921D+01, SbP - 6 1.04297730D+01, 1.06394285D+01, 1.07161393D+01, 1.08104766D+01, SbP - 7 1.10027228D+01, 1.10817551D+01, 1.11740656D+01, 1.12472539D+01, SbP - 8 1.13222382D+01, 1.15431848D+01, 1.16530088D+01, 1.17867088D+01, SbP - 9 1.19659566D+01, 1.21509836D+01, 1.23899606D+01, 1.26826757D+01, SbP - A 1.30919438D+01, 1.34968822D+01, 1.38789944D+01, 1.42187981D+01, SbP - B 1.49351165D+01, 1.52782611D+01, 1.55907607D+01, 1.59272370D+01, SbP - C 1.62065658D+01, 1.65272743D+01, 1.68497024D+01, 1.70506768D+01, SbP - D 1.71304466D+01, 1.71806938D+01, 9*0.0D+00/ SbP - DATA TK_BeS/ 40422 + 2 9.26936088D-01, 2.18896480D+00, 3.44008675D+00, 4.58890742D+00, SbP + 3 5.24268621D+00, 5.81821718D+00, 6.72639936D+00, 7.48137785D+00, SbP + 4 8.09691264D+00, 8.51221846D+00, 8.86223549D+00, 9.18346929D+00, SbP + 5 9.46668971D+00, 9.96343285D+00, 1.02203980D+01, 1.03300995D+01, SbP + 6 1.04296990D+01, 1.06394538D+01, 1.07172550D+01, 1.08126953D+01, SbP + 7 1.10027195D+01, 1.10813167D+01, 1.11734252D+01, 1.12468871D+01, SbP + 8 1.13220740D+01, 1.15454279D+01, 1.16545828D+01, 1.17868055D+01, SbP + 9 1.19653213D+01, 1.21497402D+01, 1.23880657D+01, 1.26802625D+01, SbP + A 1.30883567D+01, 1.34926032D+01, 1.38740204D+01, 1.42135772D+01, SbP + B 1.49281159D+01, 1.52702134D+01, 1.55821445D+01, 1.59182644D+01, SbP + C 1.61975859D+01, 1.65181891D+01, 1.68405414D+01, 1.70413127D+01, SbP + D 1.71210312D+01, 1.71712732D+01, 9*0.0D+00/ SbP + DATA TK_BeS/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, BeS 2 1.050800042732, 1.130225126035, 1.225024901214, 1.332374982209, BeS 3 1.404300181752, 1.477174942437, 1.616849828332, 1.772525051415, BeS @@ -12756,7 +12846,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.811475173099, 4.984599711840, 5.100675256910, 5.233449908948, BeS C 5.363350057900, 5.500100003352, 5.699574870904, 5.871900280524, BeS D 5.950374894491, 6.000000000000, 9*0.0D+00/ BeS - DATA K_BeS/ 40422 + DATA K_BeS/ 61023 1 1.80971547D-05, 5.48872578D-02, 1.35216952D-01, 3.40184517D-01, BeS 2 8.42099680D-01, 1.99280687D+00, 3.14307596D+00, 4.20910609D+00, BeS 3 4.80957774D+00, 5.34135051D+00, 6.18678941D+00, 6.92529456D+00, BeS @@ -12770,35 +12860,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.38585713D+01, 1.45332068D+01, 1.49121067D+01, 1.52897497D+01, BeS C 1.56147583D+01, 1.59218817D+01, 1.63267470D+01, 1.66507159D+01, BeS D 1.67928438D+01, 1.68812818D+01, 9*0.0D+00/ BeS - DATA TK_BS/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, BS - 2 1.054024794544, 1.138574839572, 1.239224884011, 1.353699997636, BS - 3 1.430949839611, 1.509125204739, 1.658124789443, 1.820475203568, BS - 4 1.985525142802, 2.104524622494, 2.221150058992, 2.329025086316, BS - 5 2.428349956710, 2.584825078621, 2.758024797746, 2.947075136307, BS - 6 3.168974851059, 3.357350062747, 3.467274753538, 3.571274963104, BS - 7 3.823125113141, 3.908325128824, 3.994075044507, 4.037250328970, BS - 8 4.075924994080, 4.161525169306, 4.199799839298, 4.238799986083, BS - 9 4.280249792728, 4.318799905541, 4.407300236490, 4.472724894704, BS - A 4.547374697105, 4.622975339903, 4.712449632775, 4.802549784478, BS - B 4.989224902507, 5.104974539592, 5.232700030752, 5.357949991155, BS - C 5.487375169142, 5.695299759772, 5.862375166769, 5.947100141820, BS - D 6.000000000000, 10*0.0D+00/ BS - DATA K_BS/ 40422 - 1 1.12127319D-04, 5.98151977D-02, 1.50199239D-01, 3.78779621D-01, BS - 2 9.36282446D-01, 2.21300423D+00, 3.48059840D+00, 4.65345419D+00, BS - 3 5.31403900D+00, 5.89435905D+00, 6.80328505D+00, 7.57200142D+00, BS - 4 8.18794984D+00, 8.55982018D+00, 8.88356323D+00, 9.15772599D+00, BS - 5 9.39447326D+00, 9.74216864D+00, 1.00887550D+01, 1.04129243D+01, BS - 6 1.07191322D+01, 1.09250017D+01, 1.10273130D+01, 1.11136841D+01, BS - 7 1.12624996D+01, 1.12839265D+01, 1.12927606D+01, 1.12972754D+01, BS - 8 1.13060003D+01, 1.13662300D+01, 1.14236806D+01, 1.15079780D+01, BS - 9 1.16281166D+01, 1.17671363D+01, 1.21637138D+01, 1.24938763D+01, BS - A 1.28731602D+01, 1.32387301D+01, 1.36351873D+01, 1.39930714D+01, BS - B 1.46196601D+01, 1.49461663D+01, 1.52652001D+01, 1.55457898D+01, BS - C 1.58106057D+01, 1.61989457D+01, 1.64895471D+01, 1.66322178D+01, BS - D 1.67201039D+01, 10*0.0D+00/ BS - DATA TK_MgS/ 40422 + DATA TK_BS/ 61023 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, BS + 2 1.054399803243, 1.139549865037, 1.240974773592, 1.356175056821, BS + 3 1.433699904374, 1.512699830047, 1.662924928770, 1.826374840025, BS + 4 1.993349853968, 2.110849851032, 2.226375145779, 2.332550461221, BS + 5 2.431275077058, 2.585674931860, 2.757174738925, 2.951950232550, BS + 6 3.178324933332, 3.369799930308, 3.478374815280, 3.579450019947, BS + 7 3.739499846402, 3.836349821039, 3.922974760754, 4.009650162615, BS + 8 4.093449925825, 4.178499988785, 4.216449914169, 4.255500051243, BS + 9 4.295674952479, 4.333625281704, 4.418574772908, 4.486449975621, BS + A 4.562300047515, 4.637799877184, 4.726725090361, 4.817275089585, BS + B 5.002949680367, 5.241725141229, 5.491024987803, 5.696199951738, BS + C 5.859599717311, 5.946249960115, 6.000000000000, 12*0.0D+00/ BS + DATA K_BS/ 61023 + 1 1.12127319D-04, 6.02694300D-02, 1.51548085D-01, 3.81407978D-01, BS + 2 9.42432386D-01, 2.22651749D+00, 3.50052192D+00, 4.67611768D+00, BS + 3 5.33587144D+00, 5.91900898D+00, 6.82895118D+00, 7.59652488D+00, BS + 4 8.21399157D+00, 8.57828602D+00, 8.89733250D+00, 9.16636254D+00, BS + 5 9.40125034D+00, 9.74397281D+00, 1.00871645D+01, 1.04204950D+01, BS + 6 1.07304132D+01, 1.09371772D+01, 1.10370178D+01, 1.11200134D+01, BS + 7 1.12257189D+01, 1.12668726D+01, 1.12858388D+01, 1.12921987D+01, BS + 8 1.13038845D+01, 1.13605540D+01, 1.14145576D+01, 1.14949544D+01, BS + 9 1.16062282D+01, 1.17373064D+01, 1.21025611D+01, 1.24326573D+01, BS + A 1.28050748D+01, 1.31585118D+01, 1.35412545D+01, 1.38918782D+01, BS + B 1.45024514D+01, 1.51278957D+01, 1.56595438D+01, 1.60425282D+01, BS + C 1.63268221D+01, 1.64727257D+01, 1.65619621D+01, 12*0.0D+00/ BS + DATA TK_MgS/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, MgS 2 1.049425163352, 1.126750038535, 1.218650021283, 1.323100119624, MgS 3 1.392949936178, 1.464175133524, 1.600624907013, 1.749049973394, MgS @@ -12811,7 +12899,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.656550056097, 4.741275041232, 4.922724700472, 5.047599677186, MgS B 5.180800178759, 5.317950030543, 5.446725065675, 5.663700181461, MgS C 5.833575267635, 5.936650135374, 6.000000000000, 12*0.0D+00/ MgS - DATA K_MgS/ 40422 + DATA K_MgS/ 61023 1 4.09248100D-05, 5.38324688D-02, 1.31289926D-01, 3.30119868D-01, MgS 2 8.17322788D-01, 1.93886915D+00, 3.06079062D+00, 4.11011186D+00, MgS 3 4.70264514D+00, 5.23229896D+00, 6.07662727D+00, 6.80086850D+00, MgS @@ -12824,7 +12912,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.38643627D+01, 1.42726737D+01, 1.50114810D+01, 1.54311196D+01, MgS B 1.58179083D+01, 1.61665043D+01, 1.64600292D+01, 1.69035673D+01, MgS C 1.72202750D+01, 1.74031909D+01, 1.75128454D+01, 12*0.0D+00/ MgS - DATA TK_AlS/ 40422 + DATA TK_AlS/ 61023 1 1.000000000000, 1.003350064949, 1.008450199903, 1.021575002429, AlS 2 1.055124821156, 1.141499904122, 1.241699789868, 1.356125055419, AlS 3 1.454199902280, 1.551499943383, 1.653750169928, 1.748674967951, AlS @@ -12838,7 +12926,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.968199889782, 5.085499948244, 5.220700154820, 5.347424869556, AlS C 5.478124856658, 5.683825171672, 5.843399917000, 5.940549697291, AlS D 6.000000000000, 10*0.0D+00/ AlS - DATA K_AlS/ 40422 + DATA K_AlS/ 61023 1 4.77217238D-05, 5.86003057D-02, 1.46944557D-01, 3.69993475D-01, AlS 2 9.13061876D-01, 2.14916262D+00, 3.33563776D+00, 4.43267797D+00, AlS 3 5.20220559D+00, 5.84572473D+00, 6.42381462D+00, 6.89252291D+00, AlS @@ -12852,7 +12940,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.46094813D+01, 1.49479061D+01, 1.52924006D+01, 1.55808986D+01, AlS C 1.58521038D+01, 1.62405469D+01, 1.65198952D+01, 1.66835026D+01, AlS D 1.67817581D+01, 10*0.0D+00/ AlS - DATA TK_SiS/ 40422 + DATA TK_SiS/ 61023 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, SiS 2 1.054274800343, 1.138624840878, 1.246249905343, 1.369549871926, SiS 3 1.449899826209, 1.534699854666, 1.621249911697, 1.714925166225, SiS @@ -12866,7 +12954,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.797199705468, 4.993525120781, 5.211324814991, 5.349375253294, SiS C 5.478549782137, 5.645125430046, 5.797949746103, 5.920275039735, SiS D 5.969100077898, 6.000000000000, 9*0.0D+00/ SiS - DATA K_SiS/ 40422 + DATA K_SiS/ 61023 1 -6.70964096D-05, 5.79910948D-02, 1.45620264D-01, 3.66384828D-01, SiS 2 9.05520497D-01, 2.12524573D+00, 3.40768551D+00, 4.58498379D+00, SiS 3 5.22492443D+00, 5.81746828D+00, 6.35291073D+00, 6.86963795D+00, SiS @@ -12880,7 +12968,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.42918148D+01, 1.49372694D+01, 1.55121832D+01, 1.58239429D+01, SiS C 1.60897782D+01, 1.64058513D+01, 1.66769904D+01, 1.68848022D+01, SiS D 1.69659771D+01, 1.70169050D+01, 9*0.0D+00/ SiS - DATA TK_PS/ 40422 + DATA TK_PS/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PS 2 1.051399942651, 1.131875157713, 1.227974956396, 1.336600073437, PS 3 1.410524861404, 1.485425150996, 1.631250141197, 1.785549849631, PS @@ -12893,7 +12981,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.668224697950, 4.794825048919, 4.888500022201, 4.996925288209, PS B 5.195449799044, 5.443399946865, 5.617250252614, 5.813524829700, PS C 5.924900163901, 5.970800130003, 6.000000000000, 12*0.0D+00/ PS - DATA K_PS/ 40422 + DATA K_PS/ 61023 1 -4.96476127D-05, 5.81802528D-02, 1.44110617D-01, 3.62499115D-01, PS 2 8.96297946D-01, 2.11993704D+00, 3.33952487D+00, 4.46336089D+00, PS 3 5.10349089D+00, 5.66764400D+00, 6.57096507D+00, 7.31524388D+00, PS @@ -12906,7 +12994,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.35242779D+01, 1.41105528D+01, 1.44886832D+01, 1.48770671D+01, PS B 1.54803746D+01, 1.60919441D+01, 1.64566135D+01, 1.68270007D+01, PS C 1.70236991D+01, 1.71026331D+01, 1.71522925D+01, 12*0.0D+00/ PS - DATA TK_CaS/ 40422 + DATA TK_CaS/ 61023 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, CaS 2 1.049050154990, 1.125775022386, 1.217325204538, 1.321300188331, CaS 3 1.391224891417, 1.461700077463, 1.597149828263, 1.743674864941, CaS @@ -12920,7 +13008,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.720675150201, 4.880325076616, 4.989324886289, 5.109699701503, CaS C 5.248325275060, 5.381549857939, 5.612900117803, 5.798799931437, CaS D 5.924350048028, 5.970375202893, 6.000000000000, 8*0.0D+00/ CaS - DATA K_CaS/ 40422 + DATA K_CaS/ 61023 1 -3.53571547D-05, 5.32153570D-02, 1.30092232D-01, 3.26871662D-01, CaS 2 8.09717405D-01, 1.92187109D+00, 3.03992283D+00, 4.08567267D+00, CaS 3 4.67973921D+00, 5.20490067D+00, 6.04595001D+00, 6.76482034D+00, CaS @@ -12934,7 +13022,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.45031513D+01, 1.51238690D+01, 1.54848239D+01, 1.58361270D+01, CaS C 1.61919616D+01, 1.64962377D+01, 1.69632133D+01, 1.73010305D+01, CaS D 1.75169029D+01, 1.75941792D+01, 1.76434698D+01, 8*0.0D+00/ CaS - DATA TK_ScS/ 40422 + DATA TK_ScS/ 61023 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, ScS 2 1.053199775406, 1.136449989204, 1.235675135319, 1.347724864274, ScS 3 1.430624831384, 1.513074833729, 1.668875043969, 1.836175067529, ScS @@ -12947,7 +13035,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.692550115761, 4.770200411024, 4.940624709219, 5.148574857075, ScS B 5.281224986951, 5.406450035732, 5.590825009563, 5.790299906017, ScS C 5.915424882783, 5.967049815261, 6.000000000000, 12*0.0D+00/ ScS - DATA K_ScS/ 40422 + DATA K_ScS/ 61023 1 -7.97104367D-05, 5.86902499D-02, 1.46531853D-01, 3.69587789D-01, ScS 2 9.13087040D-01, 2.15348928D+00, 3.38067366D+00, 4.50412529D+00, ScS 3 5.19256311D+00, 5.78025341D+00, 6.68579215D+00, 7.44719209D+00, ScS @@ -12960,7 +13048,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.43735879D+01, 1.46791421D+01, 1.52592525D+01, 1.58353289D+01, ScS B 1.61490411D+01, 1.64178168D+01, 1.67785434D+01, 1.71365836D+01, ScS C 1.73495847D+01, 1.74355259D+01, 1.74898751D+01, 12*0.0D+00/ ScS - DATA TK_TiS/ 40422 + DATA TK_TiS/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, TiS 2 1.050925021882, 1.130300127475, 1.223549857216, 1.335475056982, TiS 3 1.459225011081, 1.591725194637, 1.747399948616, 1.906749913146, TiS @@ -12973,7 +13061,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.721774972619, 4.805000312401, 4.976875075723, 5.186600154088, TiS B 5.463549856821, 5.631524848134, 5.817650104151, 5.926474941458, TiS C 6.000000000000, 14*0.0D+00/ TiS - DATA K_TiS/ 40422 + DATA K_TiS/ 61023 1 -1.07152478D-04, 5.80842547D-02, 1.43729797D-01, 3.61510400D-01, TiS 2 8.94800203D-01, 2.11282524D+00, 3.31149420D+00, 4.48295861D+00, TiS 3 5.51216170D+00, 6.37656106D+00, 7.15892195D+00, 7.77781162D+00, TiS @@ -12986,7 +13074,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.42324783D+01, 1.45505298D+01, 1.51262414D+01, 1.57077153D+01, TiS B 1.63321798D+01, 1.66588542D+01, 1.69922253D+01, 1.71775289D+01, TiS C 1.72997661D+01, 14*0.0D+00/ TiS - DATA TK_CrS/ 40422 + DATA TK_CrS/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, CrS 2 1.050900026052, 1.130525131794, 1.225774913729, 1.333650014753, CrS 3 1.405600096211, 1.478374972333, 1.617074832901, 1.768824949142, CrS @@ -13000,7 +13088,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.902750108689, 5.013049926226, 5.139750276198, 5.262024893513, CrS C 5.391775043586, 5.634800192766, 5.841949808548, 5.938899763057, CrS D 6.000000000000, 10*0.0D+00/ CrS - DATA K_CrS/ 40422 + DATA K_CrS/ 61023 1 5.17600417D-05, 6.16384702D-02, 1.52277461D-01, 3.82735157D-01, CrS 2 9.46496926D-01, 2.23811826D+00, 3.52817968D+00, 4.71889581D+00, CrS 3 5.38394611D+00, 5.97014520D+00, 6.89309492D+00, 7.68105571D+00, CrS @@ -13014,7 +13102,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.59294333D+01, 1.62684533D+01, 1.66114254D+01, 1.69060880D+01, CrS C 1.71893368D+01, 1.76633133D+01, 1.80295835D+01, 1.81932254D+01, CrS D 1.82944421D+01, 10*0.0D+00/ CrS - DATA TK_CuS/ 40422 + DATA TK_CuS/ 61023 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019574967981, CuS 2 1.050000176174, 1.128250072184, 1.220774808013, 1.326324848469, CuS 3 1.399175073522, 1.473074857696, 1.615199794826, 1.760975075914, CuS @@ -13028,7 +13116,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.957575460654, 5.074524893077, 5.211349810413, 5.337574646676, CuS C 5.469050060961, 5.678775043584, 5.841299917685, 5.939699630773, CuS D 6.000000000000, 10*0.0D+00/ CuS - DATA K_CuS/ 40422 + DATA K_CuS/ 61023 1 -1.89456243D-05, 5.47112321D-02, 1.34826465D-01, 3.39635740D-01, CuS 2 8.40634445D-01, 1.99259743D+00, 3.13690036D+00, 4.20891827D+00, CuS 3 4.83107150D+00, 5.38132761D+00, 6.25565580D+00, 6.96122924D+00, CuS @@ -13042,7 +13130,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.49472778D+01, 1.53453876D+01, 1.57475121D+01, 1.60715074D+01, CuS C 1.63729647D+01, 1.68000762D+01, 1.71001527D+01, 1.72728078D+01, CuS D 1.73760076D+01, 10*0.0D+00/ CuS - DATA TK_GeS/ 40422 + DATA TK_GeS/ 61023 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, GeS 2 1.050350117793, 1.129025094119, 1.223824865482, 1.330924953335, GeS 3 1.401225118929, 1.472249840224, 1.608150079817, 1.759575228109, GeS @@ -13056,7 +13144,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.076100044168, 5.191474898078, 5.331075147757, 5.458025363161, GeS C 5.621475206637, 5.799925176732, 5.920350026877, 5.969025062122, GeS D 6.000000000000, 10*0.0D+00/ GeS - DATA K_GeS/ 40422 + DATA K_GeS/ 61023 1 -1.19778947D-05, 5.53101542D-02, 1.36078521D-01, 3.42707079D-01, GeS 2 8.48540184D-01, 2.00855407D+00, 3.17964418D+00, 4.26209827D+00, GeS 3 4.86012941D+00, 5.38960412D+00, 6.23305295D+00, 6.97264066D+00, GeS @@ -13070,7 +13158,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.57964054D+01, 1.61064808D+01, 1.64408862D+01, 1.67151781D+01, GeS C 1.70376039D+01, 1.73617562D+01, 1.75690519D+01, 1.76508616D+01, GeS D 1.77024178D+01, 10*0.0D+00/ GeS - DATA TK_AsS/ 40422 + DATA TK_AsS/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, AsS 2 1.052399775849, 1.134400219034, 1.232250078790, 1.342675170326, AsS 3 1.417375002339, 1.492199819998, 1.635625137336, 1.793175039770, AsS @@ -13084,7 +13172,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.032800225592, 5.260050233955, 5.480424619587, 5.640250309759, AsS C 5.822175147700, 5.929175125447, 5.972424851307, 6.000000000000, AsS D 11*0.0D+00/ AsS - DATA K_AsS/ 40422 + DATA K_AsS/ 61023 1 -1.77697075D-08, 5.66582976D-02, 1.41363087D-01, 3.56419946D-01, AsS 2 8.81435855D-01, 2.08163455D+00, 3.27406314D+00, 4.36868574D+00, AsS 3 4.98779967D+00, 5.52762616D+00, 6.38237067D+00, 7.11601552D+00, AsS @@ -13098,7 +13186,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.44230324D+01, 1.50660311D+01, 1.55744865D+01, 1.58965172D+01, AsS C 1.62318469D+01, 1.64182107D+01, 1.64918031D+01, 1.65382729D+01, AsS D 11*0.0D+00/ AsS - DATA TK_SeS/ 40422 + DATA TK_SeS/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SeS 2 1.051649900950, 1.132525170361, 1.228874982699, 1.337700092811, SeS 3 1.411024871867, 1.485350149203, 1.627500067786, 1.780425145995, SeS @@ -13112,7 +13200,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.825324859215, 5.020175441318, 5.219175099111, 5.463174777020, SeS C 5.628274735776, 5.813724797328, 5.925325131314, 5.970950104278, SeS D 6.000000000000, 10*0.0D+00/ SeS - DATA K_SeS/ 40422 + DATA K_SeS/ 61023 1 3.02779342D-05, 5.78416845D-02, 1.43604061D-01, 3.61728132D-01, SeS 2 8.94061442D-01, 2.11397763D+00, 3.32639072D+00, 4.44255780D+00, SeS 3 5.07240102D+00, 5.62845621D+00, 6.50617218D+00, 7.24238761D+00, SeS @@ -13126,7 +13214,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.37684167D+01, 1.44823256D+01, 1.50692212D+01, 1.56549388D+01, SeS C 1.59951662D+01, 1.63422672D+01, 1.65386453D+01, 1.66168806D+01, SeS D 1.66661611D+01, 10*0.0D+00/ SeS - DATA TK_SrS/ 40422 + DATA TK_SrS/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, SrS 2 1.049450163909, 1.126825039777, 1.218949972128, 1.323675031029, SrS 3 1.394474961443, 1.466625182580, 1.605450029963, 1.753075076871, SrS @@ -13140,7 +13228,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.623375268885, 4.748975171696, 4.879700068535, 5.013525026167, SrS C 5.141550089415, 5.273324895297, 5.399099767959, 5.639600264695, SrS D 5.854999523819, 5.943399959207, 6.000000000000, 8*0.0D+00/ SrS - DATA K_SrS/ 40422 + DATA K_SrS/ 61023 1 2.04730952D-05, 5.38062861D-02, 1.31255499D-01, 3.30064322D-01, SrS 2 8.17608144D-01, 1.93964884D+00, 3.06378592D+00, 4.11487734D+00, SrS 3 4.71423517D+00, 5.24877660D+00, 6.10239461D+00, 6.81757475D+00, SrS @@ -13154,35 +13242,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.39453436D+01, 1.44924676D+01, 1.49793517D+01, 1.54041975D+01, SrS C 1.57555313D+01, 1.60741608D+01, 1.63477091D+01, 1.68140151D+01, SrS D 1.71916836D+01, 1.73397417D+01, 1.74329688D+01, 8*0.0D+00/ SrS - DATA TK_YS/ 40422 + DATA TK_YS/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, YS - 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340625173166, YS - 3 1.414449939575, 1.488774987328, 1.630775129784, 1.786549874668, YS - 4 1.941400088445, 2.072900155363, 2.201475124210, 2.315374650657, YS - 5 2.427724832978, 2.557799957839, 2.721799977698, 2.861900047715, YS - 6 3.024724671577, 3.165174919396, 3.310175382280, 3.392674956010, YS - 7 3.472174887871, 3.626599719330, 3.730049568788, 3.824749838222, YS - 8 3.939499685295, 3.996050109420, 4.051924858498, 4.106974953160, YS - 9 4.159974850121, 4.232475077521, 4.301724914099, 4.345675159707, YS - A 4.385050212354, 4.491024985566, 4.556050123218, 4.620850057839, YS - B 4.697725180234, 4.775474706680, 4.941474893967, 5.152900073321, YS - C 5.285674990966, 5.407175191340, 5.590924992286, 5.789675008481, YS - D 5.915149928743, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS - DATA K_YS/ 40422 + 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340650173524, YS + 3 1.414474940048, 1.488824978964, 1.630825130986, 1.786599875920, YS + 4 1.941475091077, 2.072950147419, 2.201475124210, 2.315349645307, YS + 5 2.427699828029, 2.557799957839, 2.721749986134, 2.861850037052, YS + 6 3.024624688951, 3.165099931982, 3.310125389955, 3.392649950578, YS + 7 3.472149892053, 3.626574723409, 3.729999558153, 3.824699846681, YS + 8 3.939474689430, 3.996025104068, 4.051899862804, 4.106924942922, YS + 9 4.159924858595, 4.232500083097, 4.301774905513, 4.345700155562, YS + A 4.385075208191, 4.490999980151, 4.556050123218, 4.620875063391, YS + B 4.697750176326, 4.775524717399, 4.941499899401, 5.152925069432, YS + C 5.285674990966, 5.407175191340, 5.590924992286, 5.789700004342, YS + D 5.915174924565, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS + DATA K_YS/ 61023 1 7.99880459D-05, 5.78368057D-02, 1.43292260D-01, 3.60362852D-01, YS - 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43183390D+00, YS - 3 5.05723590D+00, 5.60563118D+00, 6.47143720D+00, 7.21386160D+00, YS - 4 7.80010734D+00, 8.21466512D+00, 8.56928275D+00, 8.85571472D+00, YS - 5 9.12150479D+00, 9.41258526D+00, 9.75026145D+00, 1.00059995D+01, YS - 6 1.02614561D+01, 1.04478088D+01, 1.06129166D+01, 1.06984327D+01, YS - 7 1.07793548D+01, 1.09550295D+01, 1.11071878D+01, 1.12774652D+01, YS - 8 1.15132962D+01, 1.16361301D+01, 1.17599500D+01, 1.18848499D+01, YS - 9 1.20106086D+01, 1.22017042D+01, 1.24202718D+01, 1.25818698D+01, YS - A 1.27405160D+01, 1.32045673D+01, 1.34920372D+01, 1.37669183D+01, YS - B 1.40716800D+01, 1.43546714D+01, 1.48813545D+01, 1.54334878D+01, YS - C 1.57323034D+01, 1.59828126D+01, 1.63315823D+01, 1.66808157D+01, YS - D 1.68911517D+01, 1.69762806D+01, 1.70301540D+01, 8*0.0D+00/ YS - DATA TK_SnS/ 40422 + 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43206092D+00, YS + 3 5.05743329D+00, 5.60597560D+00, 6.47170652D+00, 7.21407238D+00, YS + 4 7.80036279D+00, 8.21481147D+00, 8.56928275D+00, 8.85565393D+00, YS + 5 9.12144714D+00, 9.41258526D+00, 9.75016445D+00, 1.00059142D+01, YS + 6 1.02613128D+01, 1.04477169D+01, 1.06128634D+01, 1.06984073D+01, YS + 7 1.07793291D+01, 1.09549968D+01, 1.11071047D+01, 1.12773619D+01, YS + 8 1.15132029D+01, 1.16359977D+01, 1.17597602D+01, 1.18845259D+01, YS + 9 1.20101887D+01, 1.22013369D+01, 1.24198582D+01, 1.25812831D+01, YS + A 1.27398507D+01, 1.32034653D+01, 1.34909231D+01, 1.37657948D+01, YS + B 1.40704296D+01, 1.43533954D+01, 1.48798003D+01, 1.54317686D+01, YS + C 1.57304598D+01, 1.59809242D+01, 1.63296456D+01, 1.66788876D+01, YS + D 1.68892077D+01, 1.69742903D+01, 1.70281608D+01, 8*0.0D+00/ YS + DATA TK_SnS/ 61023 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SnS 2 1.052049834229, 1.133475195022, 1.230375026114, 1.340375169584, SnS 3 1.415349957685, 1.491199802916, 1.633800208211, 1.777350144709, SnS @@ -13197,7 +13285,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.208650263407, 5.344750216885, 5.468975045897, 5.629174930042, SnS D 5.801349963732, 5.921149889722, 5.969325125226, 6.000000000000, SnS E 7*0.0D+00/ SnS - DATA K_SnS/ 40422 + DATA K_SnS/ 61023 1 -3.36214625D-05, 5.62299310D-02, 1.39477692D-01, 3.51794787D-01, SnS 2 8.69757012D-01, 2.05493043D+00, 3.23117017D+00, 4.31893541D+00, SnS 3 4.93897574D+00, 5.48440930D+00, 6.33141341D+00, 7.00520864D+00, SnS @@ -13212,7 +13300,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.53476156D+01, 1.56573778D+01, 1.59151574D+01, 1.62218504D+01, SnS D 1.65285866D+01, 1.67321882D+01, 1.68123303D+01, 1.68629175D+01, SnS E 7*0.0D+00/ SnS - DATA TK_TeS/ 40422 + DATA TK_TeS/ 61023 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TeS 2 1.053324778306, 1.136749938430, 1.236075144784, 1.347949869343, TeS 3 1.423875155309, 1.500275000296, 1.647675025908, 1.811824987537, TeS @@ -13226,7 +13314,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.113724985304, 5.241825163686, 5.363949954218, 5.490549883880, TeS C 5.693050019306, 5.854799559474, 5.944474780283, 6.000000000000, TeS D 11*0.0D+00/ TeS - DATA K_TeS/ 40422 + DATA K_TeS/ 61023 1 1.96430174D-05, 6.23296414D-02, 1.55930939D-01, 3.92836919D-01, TeS 2 9.70074047D-01, 2.28593329D+00, 3.58433218D+00, 4.76792675D+00, TeS 3 5.43632087D+00, 6.01914585D+00, 6.94085941D+00, 7.73278570D+00, TeS @@ -13240,7 +13328,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50936914D+01, 1.54166456D+01, 1.56908928D+01, 1.59498523D+01, TeS C 1.63273142D+01, 1.66073790D+01, 1.67571141D+01, 1.68483047D+01, TeS D 11*0.0D+00/ TeS - DATA TK_BaS/ 40422 + DATA TK_BaS/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, BaS 2 1.050875030222, 1.130500131314, 1.225324906220, 1.332799992538, BaS 3 1.406000029485, 1.480000014377, 1.622349930727, 1.772250042758, BaS @@ -13254,7 +13342,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.610299727522, 4.683024999226, 4.756574856277, 4.918824830886, BaS C 5.134525137651, 5.268475132181, 5.398774822319, 5.619799926416, BaS D 5.791649687091, 5.922399675417, 6.000000000000, 8*0.0D+00/ BaS - DATA K_BaS/ 40422 + DATA K_BaS/ 61023 1 -1.09948434D-04, 5.45337795D-02, 1.34533707D-01, 3.39078627D-01, BaS 2 8.39702548D-01, 1.98825446D+00, 3.13363704D+00, 4.19609649D+00, BaS 3 4.80376429D+00, 5.33962160D+00, 6.19229971D+00, 6.89809863D+00, BaS @@ -13268,33 +13356,33 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35313968D+01, 1.38416208D+01, 1.41304701D+01, 1.46858016D+01, BaS C 1.52864863D+01, 1.56030081D+01, 1.58815384D+01, 1.63076121D+01, BaS D 1.66117423D+01, 1.68326013D+01, 1.69604954D+01, 8*0.0D+00/ BaS - DATA TK_LaS/ 40422 + DATA TK_LaS/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, LaS - 2 1.052624762068, 1.134875231365, 1.233425098221, 1.345274784935, LaS - 3 1.418575037445, 1.491674811030, 1.630625126180, 1.781125024777, LaS - 4 1.937100005469, 2.050175168095, 2.161650212214, 2.398749818678, LaS - 5 2.620775041951, 2.892699981011, 3.006924786805, 3.120675020117, LaS - 6 3.266150146845, 3.410800003653, 3.616350054374, 3.764275176705, LaS - 7 3.878024688589, 3.967924807082, 4.046599800493, 4.100850249931, LaS - 8 4.153474980576, 4.237500195378, 4.273449889188, 4.315224622156, LaS - 9 4.354949564449, 4.395175430918, 4.449824830335, 4.509300082990, LaS - A 4.587799685346, 4.664824986908, 4.745149910584, 4.824674848708, LaS - B 5.030549860392, 5.228299840859, 5.438399848398, 5.658750056302, LaS - C 5.827275278847, 5.934750357117, 6.000000000000, 12*0.0D+00/ LaS - DATA K_LaS/ 40422 + 2 1.052624762068, 1.134900232014, 1.233450098556, 1.345324786604, LaS + 3 1.418650039702, 1.491774812738, 1.630775129784, 1.781299994472, LaS + 4 1.937300010786, 2.050300146504, 2.161825249706, 2.399024771988, LaS + 5 2.620875063599, 2.892875016777, 3.007024769983, 3.120775042176, LaS + 6 3.266150146845, 3.410774998219, 3.616200024369, 3.764000117985, LaS + 7 3.877949672237, 3.967899801495, 4.046574804741, 4.100800258580, LaS + 8 4.153424988829, 4.237575183303, 4.273524876381, 4.315299638550, LaS + 9 4.354999555971, 4.395225422270, 4.449849826161, 4.509300082990, LaS + A 4.587799685346, 4.664824986908, 4.745474980414, 4.824574866901, LaS + B 5.030499849747, 5.242050214216, 5.438549821724, 5.658825043896, LaS + C 5.827300284000, 5.934775362279, 6.000000000000, 12*0.0D+00/ LaS + DATA K_LaS/ 61023 1 -4.39307132D-06, 5.85711975D-02, 1.45907300D-01, 3.67359035D-01, LaS - 2 9.07778280D-01, 2.14126660D+00, 3.36994387D+00, 4.50113120D+00, LaS - 3 5.12043856D+00, 5.65925701D+00, 6.50871635D+00, 7.23237861D+00, LaS - 4 7.82918129D+00, 8.19145432D+00, 8.50530224D+00, 9.06814331D+00, LaS - 5 9.50678739D+00, 9.98416045D+00, 1.01770172D+01, 1.03705829D+01, LaS - 6 1.06235793D+01, 1.08805496D+01, 1.12594277D+01, 1.15538223D+01, LaS - 7 1.17965058D+01, 1.19937564D+01, 1.21644797D+01, 1.22798305D+01, LaS - 8 1.23917721D+01, 1.25840381D+01, 1.26780273D+01, 1.28002223D+01, LaS - 9 1.29302604D+01, 1.30742805D+01, 1.32839595D+01, 1.35202683D+01, LaS - A 1.38291503D+01, 1.41181872D+01, 1.44004238D+01, 1.46603923D+01, LaS - B 1.52541486D+01, 1.57375618D+01, 1.61819159D+01, 1.65947659D+01, LaS - C 1.68865089D+01, 1.70652860D+01, 1.71717519D+01, 12*0.0D+00/ LaS - DATA TK_PbS/ 40422 + 2 9.07778280D-01, 2.14161058D+00, 3.37022562D+00, 4.50158378D+00, LaS + 3 5.12102945D+00, 5.65994604D+00, 6.50952847D+00, 7.23312534D+00, LaS + 4 7.82986809D+00, 8.19182826D+00, 8.50576639D+00, 9.06873016D+00, LaS + 5 9.50697212D+00, 9.98445694D+00, 1.01771861D+01, 1.03707547D+01, LaS + 6 1.06235793D+01, 1.08805047D+01, 1.12591407D+01, 1.15532511D+01, LaS + 7 1.17963336D+01, 1.19936648D+01, 1.21643281D+01, 1.22795556D+01, LaS + 8 1.23914003D+01, 1.25837551D+01, 1.26776577D+01, 1.27997444D+01, LaS + 9 1.29295835D+01, 1.30734702D+01, 1.32828542D+01, 1.35188333D+01, LaS + A 1.38274110D+01, 1.41161598D+01, 1.43992147D+01, 1.46575122D+01, LaS + B 1.52509079D+01, 1.57650841D+01, 1.61784667D+01, 1.65909747D+01, LaS + C 1.68825368D+01, 1.70612709D+01, 1.71676748D+01, 12*0.0D+00/ LaS + DATA TK_PbS/ 61023 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, PbS 2 1.052449767508, 1.134500221630, 1.232175076683, 1.342450199309, PbS 3 1.415624963749, 1.489824811691, 1.632700176920, 1.792775033765, PbS @@ -13308,7 +13396,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.802374794404, 4.982625066721, 5.094875244177, 5.210799911123, PbS C 5.346500022921, 5.468800010749, 5.629324962419, 5.803449973074, PbS D 5.921849769711, 5.969600183070, 6.000000000000, 8*0.0D+00/ PbS - DATA K_PbS/ 40422 + DATA K_PbS/ 61023 1 2.64626383D-05, 5.66638424D-02, 1.40679213D-01, 3.53988739D-01, PbS 2 8.75152401D-01, 2.06636739D+00, 3.24739155D+00, 4.33262894D+00, PbS 3 4.93580289D+00, 5.46935894D+00, 6.31902739D+00, 7.06194235D+00, PbS @@ -13322,7 +13410,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.36779337D+01, 1.42845149D+01, 1.46053592D+01, 1.49015386D+01, PbS C 1.52129356D+01, 1.54686727D+01, 1.57780680D+01, 1.60897864D+01, PbS D 1.62917593D+01, 1.63714688D+01, 1.64217674D+01, 8*0.0D+00/ PbS - DATA TK_BiS/ 40422 + DATA TK_BiS/ 61023 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, BiS 2 1.052674763228, 1.135125213454, 1.233125094197, 1.343899962434, BiS 3 1.419900077318, 1.496699920889, 1.645699996683, 1.806774888974, BiS @@ -13334,7 +13422,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 9 4.677449778826, 4.757999806698, 4.838499836937, 5.020825325187, BiS A 5.225575284327, 5.478874725151, 5.640100335975, 5.818349985407, BiS B 5.927124834149, 5.971649984224, 6.000000000000, 16*0.0D+00/ BiS - DATA K_BiS/ 40422 + DATA K_BiS/ 61023 1 3.27930961D-05, 5.65748343D-02, 1.40881276D-01, 3.55084947D-01, BiS 2 8.77238225D-01, 2.07125354D+00, 3.25243669D+00, 4.33837145D+00, BiS 3 4.96057952D+00, 5.50650126D+00, 6.37666713D+00, 7.10785247D+00, BiS @@ -13346,7 +13434,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) 9 1.26795475D+01, 1.30360918D+01, 1.33630647D+01, 1.40034496D+01, BiS A 1.45879306D+01, 1.51748721D+01, 1.54973562D+01, 1.58244862D+01, BiS B 1.60134806D+01, 1.60890685D+01, 1.61367333D+01, 16*0.0D+00/ BiS - DATA TK_LiCl/ 40422 + DATA TK_LiCl/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, LiCl 2 1.051050001031, 1.130875138514, 1.225924916232, 1.333700016059, LiCl 3 1.406549937736, 1.479875011143, 1.621974924239, 1.779575207435, LiCl @@ -13362,7 +13450,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.372950354188, 5.461399819331, 5.584725080904, 5.707400428384, LiCl E 5.829325040735, 5.937899928412, 5.975675264802, 6.000000000000, LiCl F 3*0.0D+00/ LiCl - DATA K_LiCl/ 40422 + DATA K_LiCl/ 61023 1 9.04944409D-05, 5.51709258D-02, 1.36241110D-01, 3.43246860D-01, LiCl 2 8.49340062D-01, 2.00914690D+00, 3.16490609D+00, 4.23666301D+00, LiCl 3 4.84490772D+00, 5.37932978D+00, 6.23642040D+00, 6.97907695D+00, LiCl @@ -13378,7 +13466,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.60542736D+01, 1.61482480D+01, 1.62561124D+01, 1.63638362D+01, LiCl E 1.64835798D+01, 1.66023300D+01, 1.66460842D+01, 1.66748614D+01, LiCl F 3*0.0D+00/ LiCl - DATA TK_BeCl/ 40422 + DATA TK_BeCl/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BeCl 2 1.049700169484, 1.127450050129, 1.219874820566, 1.325099828505, BeCl 3 1.395749988371, 1.467450199497, 1.604575011846, 1.751975050544, BeCl @@ -13391,7 +13479,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.814174720980, 4.983874842113, 5.114774809490, 5.249550067639, BeCl B 5.376624738553, 5.507324729153, 5.702925282597, 5.878999896952, BeCl C 5.952725297826, 6.000000000000, 13*0.0D+00/ BeCl - DATA K_BeCl/ 40422 + DATA K_BeCl/ 61023 1 -3.17228937D-05, 5.09827855D-02, 1.24850692D-01, 3.14619553D-01, BeCl 2 7.79348432D-01, 1.84886220D+00, 2.91920898D+00, 3.92237469D+00, BeCl 3 4.49125822D+00, 4.99759180D+00, 5.80475767D+00, 6.49208516D+00, BeCl @@ -13404,65 +13492,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.38076209D+01, 1.44910328D+01, 1.49219944D+01, 1.53011087D+01, BeCl B 1.56140806D+01, 1.59035696D+01, 1.62963812D+01, 1.66244690D+01, BeCl C 1.67570029D+01, 1.68407505D+01, 13*0.0D+00/ BeCl - DATA TK_BCl/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, BCl - 2 1.053274777146, 1.136699946892, 1.235550132362, 1.348199874975, BCl - 3 1.425000180521, 1.502675070142, 1.652350134694, 1.812350000350, BCl - 4 1.975024905024, 2.103874731944, 2.238849968623, 2.369499968989, BCl - 5 2.502624617630, 2.743250185392, 2.987825127206, 3.404649800584, BCl - 6 3.511225023611, 3.613649995565, 3.761849908582, 3.845125249249, BCl - 7 3.926000027107, 4.012274856542, 4.088524844699, 4.181250094136, BCl - 8 4.225275329563, 4.268825209237, 4.309650330891, 4.350825241396, BCl - 9 4.395075448214, 4.443799884406, 4.501499756302, 4.572600200557, BCl - A 4.645775314042, 4.724775342576, 4.803049892217, 5.001849695284, BCl - B 5.119899906766, 5.244150027467, 5.362575191822, 5.484224789045, BCl - C 5.689524659423, 5.850325311252, 5.943000025784, 6.000000000000, BCl - D 11*0.0D+00/ BCl - DATA K_BCl/ 40422 - 1 6.87619163D-05, 6.04690294D-02, 1.51236963D-01, 3.80716164D-01, BCl - 2 9.41753832D-01, 2.22860631D+00, 3.50314812D+00, 4.68783413D+00, BCl - 3 5.36277551D+00, 5.95533358D+00, 6.89212985D+00, 7.66841254D+00, BCl - 4 8.28995402D+00, 8.69698854D+00, 9.06471965D+00, 9.37732834D+00, BCl - 5 9.66109578D+00, 1.01006766D+01, 1.04624305D+01, 1.09063474D+01, BCl - 6 1.09902093D+01, 1.10596558D+01, 1.11334213D+01, 1.11543829D+01, BCl - 7 1.11576754D+01, 1.11482757D+01, 1.11471206D+01, 1.12038824D+01, BCl - 8 1.12728215D+01, 1.13767621D+01, 1.15102646D+01, 1.16809609D+01, BCl - 9 1.19004014D+01, 1.21730113D+01, 1.25154181D+01, 1.29351583D+01, BCl - A 1.33421232D+01, 1.37431080D+01, 1.41006730D+01, 1.48564877D+01, BCl - B 1.52241023D+01, 1.55630021D+01, 1.58507500D+01, 1.61190436D+01, BCl - C 1.65271367D+01, 1.68203814D+01, 1.69823669D+01, 1.70800614D+01, BCl - D 11*0.0D+00/ BCl - DATA TK_NaCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018874957200, NaCl - 2 1.048250137151, 1.123749983084, 1.212875114372, 1.314925065344, NaCl - 3 1.384825217841, 1.456374952857, 1.593400054895, 1.732400080064, NaCl - 4 1.877575051071, 2.008199850533, 2.138850080997, 2.330274986888, NaCl - 5 2.565424677088, 2.697000127636, 2.832025356554, 3.150449704340, NaCl - 6 3.380275061284, 3.545375007228, 3.627549583482, 3.710624934652, NaCl - 7 3.781825125906, 3.825474898891, 3.868025227748, 3.907350237054, NaCl - 8 3.944874711404, 4.026649976284, 4.067625082418, 4.109524733942, NaCl - 9 4.158675070424, 4.204175063637, 4.278350017637, 4.309525304798, NaCl - A 4.345850130692, 4.380475042522, 4.412300339165, 4.494624945207, NaCl - B 4.552449781284, 4.611324950708, 4.681575039944, 4.754299971189, NaCl - C 4.894550369478, 5.004550007991, 5.115624903012, 5.232300021810, NaCl - D 5.343624970565, 5.540074940239, 5.724975397786, 5.894600361649, NaCl - E 5.958825243777, 6.000000000000, 5*0.0D+00/ NaCl - DATA K_NaCl/ 40422 - 1 -8.40483303D-05, 5.36838778D-02, 1.30203902D-01, 3.27163794D-01, NaCl - 2 8.11370971D-01, 1.92827986D+00, 3.04267889D+00, 4.09732515D+00, NaCl - 3 4.70818209D+00, 5.25563443D+00, 6.12611011D+00, 6.82550260D+00, NaCl - 4 7.41260788D+00, 7.84823743D+00, 8.21579034D+00, 8.65484793D+00, NaCl - 5 9.06826257D+00, 9.25604172D+00, 9.42544439D+00, 9.75092956D+00, NaCl - 6 9.92799039D+00, 1.00262434D+01, 1.00675356D+01, 1.01099141D+01, NaCl - 7 1.01613666D+01, 1.02128116D+01, 1.02884929D+01, 1.03867912D+01, NaCl - 8 1.05063694D+01, 1.08293589D+01, 1.10062540D+01, 1.11884984D+01, NaCl - 9 1.14003846D+01, 1.15956970D+01, 1.19274491D+01, 1.20793209D+01, NaCl - A 1.22700917D+01, 1.24664771D+01, 1.26578088D+01, 1.31772884D+01, NaCl - B 1.35396201D+01, 1.38911060D+01, 1.42799381D+01, 1.46457838D+01, NaCl - C 1.52561667D+01, 1.56645375D+01, 1.60320331D+01, 1.63840679D+01, NaCl - D 1.66962066D+01, 1.72009490D+01, 1.76273030D+01, 1.79821216D+01, NaCl - E 1.81087742D+01, 1.81880332D+01, 5*0.0D+00/ NaCl - DATA TK_MgCl/ 40422 + DATA TK_BCl/ 61023 + 1 1.000000000000, 1.003275063022, 1.008225197939, 1.020974991800, BCl + 2 1.053624785265, 1.137574813455, 1.237150170221, 1.350449925948, BCl + 3 1.427649766785, 1.506025140208, 1.657049852245, 1.818275153159, BCl + 4 1.982275067643, 2.111274937607, 2.247175340214, 2.378474793611, BCl + 5 2.512499807722, 2.751799699054, 2.990824945942, 3.419750038403, BCl + 6 3.527025056100, 3.626199784592, 3.765700215161, 3.859899681020, BCl + 7 3.941749976060, 4.031550075171, 4.112775156743, 4.199324920995, BCl + 8 4.240549909947, 4.282225221710, 4.320974904154, 4.359774689243, BCl + 9 4.401800010023, 4.445049694571, 4.509000020089, 4.582325412158, BCl + A 4.655649867088, 4.734999641308, 4.813724797567, 5.012774868365, BCl + B 5.122300388946, 5.233474904888, 5.365624902820, 5.486049887348, BCl + C 5.640900196157, 5.807249933893, 5.923724916354, 5.970300215756, BCl + D 6.000000000000, 10*0.0D+00/ BCl + DATA K_BCl/ 61023 + 1 6.87619163D-05, 6.09321126D-02, 1.52153848D-01, 3.82950201D-01, BCl + 2 9.47612591D-01, 2.24100429D+00, 3.52182763D+00, 4.70901246D+00, BCl + 3 5.38439440D+00, 5.97907720D+00, 6.91786921D+00, 7.69365148D+00, BCl + 4 8.31460562D+00, 8.71854990D+00, 9.08579365D+00, 9.39748619D+00, BCl + 5 9.68091254D+00, 1.01147170D+01, 1.04663683D+01, 1.09189066D+01, BCl + 6 1.10016780D+01, 1.10672932D+01, 1.11347653D+01, 1.11561833D+01, BCl + 7 1.11561795D+01, 1.11433323D+01, 1.11413704D+01, 1.11927930D+01, BCl + 8 1.12535545D+01, 1.13477295D+01, 1.14689353D+01, 1.16235009D+01, BCl + 9 1.18241500D+01, 1.20570229D+01, 1.24250494D+01, 1.28467778D+01, BCl + A 1.32445914D+01, 1.36383530D+01, 1.39906663D+01, 1.47345607D+01, BCl + B 1.50726303D+01, 1.53770282D+01, 1.56994028D+01, 1.59646592D+01, BCl + C 1.62764437D+01, 1.65855322D+01, 1.67909678D+01, 1.68712225D+01, BCl + D 1.69219196D+01, 10*0.0D+00/ BCl + DATA TK_NaCl/ 61023 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, NaCl + 2 1.048575144398, 1.124600001081, 1.214300128751, 1.317050105162, NaCl + 3 1.387774805910, 1.459775021825, 1.598124849260, 1.738375049810, NaCl + 4 1.884125221420, 2.014025129615, 2.143550150888, 2.335699915773, NaCl + 5 2.576625168249, 2.709900071663, 2.845700137104, 3.162400354288, NaCl + 6 3.391725054299, 3.559425286385, 3.638825077504, 3.723325018777, NaCl + 7 3.786500171330, 3.839750093079, 3.886175033907, 3.922899744893, NaCl + 8 3.957125392212, 4.040149945097, 4.080550049929, 4.125924836955, NaCl + 9 4.166199765313, 4.205650064712, 4.288975117883, 4.325674947762, NaCl + A 4.363724974660, 4.405874919289, 4.456375223795, 4.503124717053, NaCl + B 4.569149829100, 4.640550245201, 4.705024933871, 4.769475334900, NaCl + C 4.904424827728, 5.016900011968, 5.124850018004, 5.241225028942, NaCl + D 5.348250015590, 5.549425052693, 5.733274927223, 5.897550040127, NaCl + E 5.959975050928, 6.000000000000, 5*0.0D+00/ NaCl + DATA K_NaCl/ 61023 + 1 -8.40483303D-05, 5.36838778D-02, 1.31074412D-01, 3.29288051D-01, NaCl + 2 8.16563644D-01, 1.93989074D+00, 3.05891981D+00, 4.11712643D+00, NaCl + 3 4.73221950D+00, 5.27989875D+00, 6.15259181D+00, 6.85224276D+00, NaCl + 4 7.43632769D+00, 7.86597073D+00, 8.22790484D+00, 8.66579402D+00, NaCl + 5 9.08526721D+00, 9.27316078D+00, 9.44146695D+00, 9.76130148D+00, NaCl + 6 9.93557700D+00, 1.00335597D+01, 1.00728808D+01, 1.01158840D+01, NaCl + 7 1.01597683D+01, 1.02187236D+01, 1.02985578D+01, 1.03855920D+01, NaCl + 8 1.04860416D+01, 1.07881892D+01, 1.09513205D+01, 1.11380708D+01, NaCl + 9 1.13045821D+01, 1.14690854D+01, 1.18381452D+01, 1.20201234D+01, NaCl + A 1.22259223D+01, 1.24730347D+01, 1.27869258D+01, 1.30830908D+01, NaCl + B 1.34920363D+01, 1.39066183D+01, 1.42506850D+01, 1.45657576D+01, NaCl + C 1.51423552D+01, 1.55541732D+01, 1.59073025D+01, 1.62553678D+01, NaCl + D 1.65531300D+01, 1.70653109D+01, 1.74846947D+01, 1.78255059D+01, NaCl + E 1.79479210D+01, 1.80246138D+01, 5*0.0D+00/ NaCl + DATA TK_MgCl/ 61023 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, MgCl 2 1.048875151088, 1.125375015761, 1.215850160940, 1.319025143411, MgCl 3 1.390024856306, 1.461725078217, 1.599174872810, 1.741449814572, MgCl @@ -13477,7 +13565,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.045824934675, 5.157425242406, 5.285424936362, 5.407125180608, MgCl D 5.622300381778, 5.795924914505, 5.923574884752, 5.970050258633, MgCl E 6.000000000000, 6*0.0D+00/ MgCl - DATA K_MgCl/ 40422 + DATA K_MgCl/ 61023 1 4.22543826D-05, 5.01037813D-02, 1.22568740D-01, 3.08723173D-01, MgCl 2 7.65113191D-01, 1.81779367D+00, 2.86925095D+00, 3.86005504D+00, MgCl 3 4.43675448D+00, 4.94720970D+00, 5.76230621D+00, 6.43258815D+00, MgCl @@ -13492,7 +13580,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.49310977D+01, 1.52714812D+01, 1.56150498D+01, 1.59067072D+01, MgCl D 1.63644053D+01, 1.66970940D+01, 1.69273553D+01, 1.70088191D+01, MgCl E 1.70607322D+01, 6*0.0D+00/ MgCl - DATA TK_AlCl/ 40422 + DATA TK_AlCl/ 61023 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021500001100, AlCl 2 1.054974816581, 1.141099896833, 1.241149777520, 1.354600015798, AlCl 3 1.451399836671, 1.547825154548, 1.652000129227, 1.750725010442, AlCl @@ -13507,7 +13595,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.217049809589, 5.344475156673, 5.471375023288, 5.628899870683, AlCl D 5.799850160379, 5.920649975444, 5.969125083157, 6.000000000000, AlCl E 7*0.0D+00/ AlCl - DATA K_AlCl/ 40422 + DATA K_AlCl/ 61023 1 2.25148101D-05, 5.94609992D-02, 1.49816891D-01, 3.77078225D-01, AlCl 2 9.31289563D-01, 2.19195710D+00, 3.40353621D+00, 4.51621880D+00, AlCl 3 5.29399731D+00, 5.94736674D+00, 6.54919931D+00, 7.04445873D+00, AlCl @@ -13522,7 +13610,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.52725608D+01, 1.55746132D+01, 1.58475629D+01, 1.61579999D+01, AlCl D 1.64696606D+01, 1.66786792D+01, 1.67605552D+01, 1.68121931D+01, AlCl E 7*0.0D+00/ AlCl - DATA TK_SiCl/ 40422 + DATA TK_SiCl/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SiCl 2 1.050400109453, 1.128750086336, 1.228424969548, 1.343025110929, SiCl 3 1.418800044216, 1.492199819998, 1.574399914523, 1.655975036083, SiCl @@ -13536,7 +13624,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.708425302212, 4.782350222683, 4.979849560775, 5.103049859669, SiCl C 5.231349825051, 5.351000211114, 5.475750264166, 5.681300089821, SiCl D 5.844675201465, 5.940924776467, 6.000000000000, 8*0.0D+00/ SiCl - DATA K_SiCl/ 40422 + DATA K_SiCl/ 61023 1 -4.71555900D-05, 5.17701051D-02, 1.27834849D-01, 3.21396325D-01, SiCl 2 7.95768456D-01, 1.87964637D+00, 3.03276658D+00, 4.11211523D+00, SiCl 3 4.71362407D+00, 5.22998553D+00, 5.74619261D+00, 6.20607595D+00, SiCl @@ -13550,7 +13638,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35775579D+01, 1.39257318D+01, 1.46970598D+01, 1.50872559D+01, SiCl C 1.54396539D+01, 1.57305453D+01, 1.60046028D+01, 1.64101038D+01, SiCl D 1.67047176D+01, 1.68704477D+01, 1.69699525D+01, 8*0.0D+00/ SiCl - DATA TK_PCl/ 40422 + DATA TK_PCl/ 61023 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, PCl 2 1.049875173386, 1.127875061570, 1.220099801108, 1.325874841135, PCl 3 1.397125021793, 1.469199914715, 1.606650046743, 1.751025020066, PCl @@ -13564,7 +13652,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.817950058034, 4.994299992189, 5.107900006195, 5.227325007554, PCl C 5.350400315657, 5.474275230753, 5.630400039926, 5.803224924588, PCl D 5.921749786856, 5.969550172553, 6.000000000000, 8*0.0D+00/ PCl - DATA K_PCl/ 40422 + DATA K_PCl/ 61023 1 -4.65366663D-05, 5.58952420D-02, 1.37782686D-01, 3.46246389D-01, PCl 2 8.57092307D-01, 2.03092090D+00, 3.19698512D+00, 4.29465885D+00, PCl 3 4.91673305D+00, 5.46674304D+00, 6.33701757D+00, 7.05807158D+00, PCl @@ -13578,39 +13666,39 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.46217578D+01, 1.53801066D+01, 1.57799772D+01, 1.61444679D+01, PCl C 1.64740123D+01, 1.67698119D+01, 1.71047613D+01, 1.74405481D+01, PCl D 1.76557663D+01, 1.77399028D+01, 1.77928156D+01, 8*0.0D+00/ PCl - DATA TK_KCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, KCl - 2 1.048525143283, 1.124474998434, 1.214325129004, 1.317200107901, KCl - 3 1.388274817070, 1.461025057117, 1.602074943438, 1.743049851304, KCl - 4 1.885225197222, 2.025299677453, 2.157950212232, 2.549450069376, KCl - 5 2.682324915399, 2.821500006948, 2.965175134356, 3.115374862011, KCl - 6 3.316824959762, 3.398149918182, 3.480274595931, 3.566949987101, KCl - 7 3.651800016125, 3.709200165148, 3.774599683367, 3.817925030431, KCl - 8 3.859549738936, 3.900674761580, 3.980599674797, 4.021325252930, KCl - 9 4.063549829095, 4.119724917300, 4.176974866576, 4.228024868576, KCl - A 4.273524876381, 4.308049996905, 4.345475192867, 4.380275076052, KCl - B 4.412425365504, 4.492650279653, 4.552699815349, 4.613824977323, KCl - C 4.684400302000, 4.755550026870, 4.908175140396, 5.006149917743, KCl - D 5.108024985036, 5.227524975533, 5.350425311301, 5.561800115787, KCl - E 5.751124797794, 5.902750123978, 5.962074689484, 6.000000000000, KCl + DATA TK_KCl/ 61023 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019024959511, KCl + 2 1.048600144956, 1.124725003727, 1.214800133797, 1.317825119779, KCl + 3 1.389174837159, 1.462125090274, 1.603774989588, 1.745324901268, KCl + 4 1.887799804004, 2.027625140865, 2.161075089027, 2.551749903680, KCl + 5 2.683075005636, 2.820749853982, 2.964900143315, 3.115124811644, KCl + 6 3.316674928815, 3.398149918182, 3.480374618119, 3.566874970910, KCl + 7 3.651875032557, 3.709175169203, 3.775024624595, 3.817050008647, KCl + 8 3.859149805125, 3.901174866713, 3.979499636200, 4.020050464295, KCl + 9 4.062050086938, 4.118550114187, 4.176299978844, 4.227749916351, KCl + A 4.273749837962, 4.308450080402, 4.345975109967, 4.380949962889, KCl + B 4.413350240977, 4.492450294224, 4.552499772688, 4.613774985974, KCl + C 4.687000096739, 4.761524964025, 4.906525046484, 5.007349727420, KCl + D 5.115524882020, 5.237975103532, 5.364949781416, 5.567575111344, KCl + E 5.757449710291, 5.904674788001, 5.962899702018, 6.000000000000, KCl F 3*0.0D+00/ KCl - DATA K_KCl/ 40422 - 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27477412D-01, KCl - 2 8.11344807D-01, 1.92781468D+00, 3.04302009D+00, 4.09700776D+00, KCl - 3 4.71176274D+00, 5.26166158D+00, 6.14349299D+00, 6.83884206D+00, KCl - 4 7.40253364D+00, 7.85581407D+00, 8.21050805D+00, 8.94842062D+00, KCl - 5 9.12855453D+00, 9.29436429D+00, 9.44596820D+00, 9.58540892D+00, KCl - 6 9.74256392D+00, 9.79614291D+00, 9.84494934D+00, 9.89319243D+00, KCl - 7 9.94490712D+00, 9.99189097D+00, 1.00737032D+01, 1.01544793D+01, KCl - 8 1.02568898D+01, 1.03816505D+01, 1.06730537D+01, 1.08341127D+01, KCl - 9 1.10027283D+01, 1.12243147D+01, 1.14458907D+01, 1.16449270D+01, KCl - A 1.18318478D+01, 1.19854215D+01, 1.21673498D+01, 1.23518155D+01, KCl - B 1.25336170D+01, 1.30126931D+01, 1.33704644D+01, 1.37176258D+01, KCl - C 1.40897662D+01, 1.44329034D+01, 1.50743777D+01, 1.54318792D+01, KCl - D 1.57688966D+01, 1.61272296D+01, 1.64608471D+01, 1.69675281D+01, KCl - E 1.73658815D+01, 1.76574211D+01, 1.77663436D+01, 1.78346947D+01, KCl + DATA K_KCl/ 61023 + 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27899910D-01, KCl + 2 8.12536336D-01, 1.93120876D+00, 3.04839555D+00, 4.10278589D+00, KCl + 3 4.71902909D+00, 5.26942600D+00, 6.15286658D+00, 6.84883924D+00, KCl + 4 7.41170020D+00, 7.86261387D+00, 8.21809706D+00, 8.95175832D+00, KCl + 5 9.12950513D+00, 9.29352336D+00, 9.44569539D+00, 9.58519253D+00, KCl + 6 9.74245983D+00, 9.79614291D+00, 9.84500614D+00, 9.89315047D+00, KCl + 7 9.94495942D+00, 9.99186662D+00, 1.00743779D+01, 1.01525945D+01, KCl + 8 1.02557875D+01, 1.03832973D+01, 1.06687673D+01, 1.08290263D+01, KCl + 9 1.09967538D+01, 1.12197303D+01, 1.14432872D+01, 1.16438345D+01, KCl + A 1.18328099D+01, 1.19872760D+01, 1.21698948D+01, 1.23555241D+01, KCl + B 1.25389676D+01, 1.30114353D+01, 1.33691544D+01, 1.37170046D+01, KCl + C 1.41019910D+01, 1.44584105D+01, 1.50617985D+01, 1.54246878D+01, KCl + D 1.57740203D+01, 1.61293121D+01, 1.64612412D+01, 1.69306237D+01, KCl + E 1.73199500D+01, 1.75975610D+01, 1.77028407D+01, 1.77687939D+01, KCl F 3*0.0D+00/ KCl - DATA TK_CaCl/ 40422 + DATA TK_CaCl/ 61023 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, CaCl 2 1.049300160565, 1.126450033566, 1.218075115497, 1.322225206631, CaCl 3 1.393424944047, 1.466350176941, 1.607000051638, 1.752750071511, CaCl @@ -13625,7 +13713,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.904349840308, 5.026274890464, 5.152900073321, 5.274424723388, CaCl D 5.399324730325, 5.635500149495, 5.839800094785, 5.938174882939, CaCl E 6.000000000000, 6*0.0D+00/ CaCl - DATA K_CaCl/ 40422 + DATA K_CaCl/ 61023 1 6.43902958D-05, 5.02952259D-02, 1.23218950D-01, 3.10036495D-01, CaCl 2 7.67807370D-01, 1.82288615D+00, 2.87940768D+00, 3.86998212D+00, CaCl 3 4.44230102D+00, 4.95561181D+00, 5.77775086D+00, 6.45191933D+00, CaCl @@ -13640,7 +13728,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.43490639D+01, 1.47409422D+01, 1.50939304D+01, 1.53938072D+01, CaCl D 1.56723299D+01, 1.61418997D+01, 1.65086801D+01, 1.66767040D+01, CaCl E 1.67801462D+01, 6*0.0D+00/ CaCl - DATA TK_ScCl/ 40422 + DATA TK_ScCl/ 61023 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, ScCl 2 1.054399803243, 1.139724869608, 1.241074775836, 1.354950022862, ScCl 3 1.438200022114, 1.524650090371, 1.610975157704, 1.704299911060, ScCl @@ -13654,7 +13742,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.745074894469, 4.834750088866, 5.006424874127, 5.230024550625, ScCl C 5.362200137633, 5.484499744688, 5.640500266066, 5.809825396558, ScCl D 5.924300037494, 5.970550172880, 6.000000000000, 8*0.0D+00/ ScCl - DATA K_ScCl/ 40422 + DATA K_ScCl/ 61023 1 2.49588081D-05, 6.14291072D-02, 1.54562576D-01, 3.88894280D-01, ScCl 2 9.59591543D-01, 2.26114843D+00, 3.53830630D+00, 4.69644277D+00, ScCl 3 5.39586379D+00, 6.01664321D+00, 6.54901131D+00, 7.04583768D+00, ScCl @@ -13668,7 +13756,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.41119783D+01, 1.44730959D+01, 1.50633279D+01, 1.56803246D+01, ScCl C 1.59883377D+01, 1.62470474D+01, 1.65502751D+01, 1.68554461D+01, ScCl D 1.70518256D+01, 1.71294294D+01, 1.71783969D+01, 8*0.0D+00/ ScCl - DATA TK_MnCl/ 40422 + DATA TK_MnCl/ 61023 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, MnCl 2 1.049925174501, 1.128075067231, 1.220674806990, 1.326274847654, MnCl 3 1.399425079883, 1.473749870379, 1.616749826301, 1.761499988018, MnCl @@ -13683,7 +13771,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.038075293012, 5.158925016292, 5.276724997810, 5.401749991555, MnCl D 5.640100335975, 5.843274889112, 5.939499663844, 6.000000000000, MnCl E 7*0.0D+00/ MnCl - DATA K_MnCl/ 40422 + DATA K_MnCl/ 61023 1 -3.63577024D-05, 5.33052431D-02, 1.31389380D-01, 3.30600525D-01, MnCl 2 8.18220872D-01, 1.94034510D+00, 3.05798092D+00, 4.10530987D+00, MnCl 3 4.71563127D+00, 5.25634291D+00, 6.11598287D+00, 6.80201026D+00, MnCl @@ -13698,7 +13786,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.50892352D+01, 1.54315110D+01, 1.57274088D+01, 1.60105953D+01, MnCl D 1.64891409D+01, 1.68557002D+01, 1.70206188D+01, 1.71221585D+01, MnCl E 7*0.0D+00/ MnCl - DATA TK_FeCl/ 40422 + DATA TK_FeCl/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, FeCl 2 1.049650168369, 1.127275047230, 1.219524877914, 1.325174829727, FeCl 3 1.396675010855, 1.468550023994, 1.606175040101, 1.749499979925, FeCl @@ -13711,7 +13799,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.714750109671, 4.792674576740, 4.961974718389, 5.083150354534, FeCl B 5.214324996173, 5.338274789913, 5.467549759694, 5.676524930504, FeCl C 5.838874904361, 5.938824775459, 6.000000000000, 12*0.0D+00/ FeCl - DATA K_FeCl/ 40422 + DATA K_FeCl/ 61023 1 2.09944196D-05, 5.29780104D-02, 1.29656398D-01, 3.26221848D-01, FeCl 2 8.08161687D-01, 1.91608161D+00, 3.02396991D+00, 4.06708174D+00, FeCl 3 4.66191687D+00, 5.18529538D+00, 6.01882500D+00, 6.70656671D+00, FeCl @@ -13724,7 +13812,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.39464324D+01, 1.43106910D+01, 1.49794741D+01, 1.53759283D+01, FeCl B 1.57476169D+01, 1.60571708D+01, 1.63476756D+01, 1.67677583D+01, FeCl C 1.70651731D+01, 1.72395553D+01, 1.73437396D+01, 12*0.0D+00/ FeCl - DATA TK_CuCl/ 40422 + DATA TK_CuCl/ 61023 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, CuCl 2 1.051374946821, 1.131825156753, 1.227024934588, 1.335075051131, CuCl 3 1.410224855127, 1.486600179085, 1.634125217457, 1.786724879049, CuCl @@ -13738,7 +13826,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.995925074096, 5.108324934254, 5.223900139204, 5.356624880336, CuCl C 5.476550127974, 5.634725176108, 5.806775012678, 5.923124789947, CuCl D 5.970075254345, 6.000000000000, 9*0.0D+00/ CuCl - DATA K_CuCl/ 40422 + DATA K_CuCl/ 61023 1 -4.73174541D-05, 5.75705347D-02, 1.42150678D-01, 3.58260329D-01, CuCl 2 8.86512074D-01, 2.09723472D+00, 3.29436386D+00, 4.40396022D+00, CuCl 3 5.04966493D+00, 5.61920326D+00, 6.52199520D+00, 7.25000615D+00, CuCl @@ -13752,7 +13840,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.47050614D+01, 1.50738644D+01, 1.54066779D+01, 1.57438092D+01, CuCl C 1.60168008D+01, 1.63431569D+01, 1.66672570D+01, 1.68735761D+01, CuCl D 1.69545845D+01, 1.70056382D+01, 9*0.0D+00/ CuCl - DATA TK_ZnCl/ 40422 + DATA TK_ZnCl/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnCl 2 1.049375162237, 1.126725038121, 1.218050119593, 1.322050203169, ZnCl 3 1.394474961443, 1.468849973558, 1.611150160860, 1.754025092540, ZnCl @@ -13766,7 +13854,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.960000046736, 5.076475122594, 5.200774982082, 5.328325205941, ZnCl C 5.466699882686, 5.616300054026, 5.795524982193, 5.919024872035, ZnCl D 5.968449941174, 6.000000000000, 9*0.0D+00/ ZnCl - DATA K_ZnCl/ 40422 + DATA K_ZnCl/ 61023 1 -1.36661088D-05, 5.20155666D-02, 1.26937319D-01, 3.18864676D-01, ZnCl 2 7.89858434D-01, 1.87578076D+00, 2.95627460D+00, 3.97081984D+00, ZnCl 3 4.56683943D+00, 5.10110702D+00, 5.94680651D+00, 6.61825489D+00, ZnCl @@ -13780,7 +13868,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.45363883D+01, 1.49439741D+01, 1.53217484D+01, 1.56619796D+01, ZnCl C 1.59899083D+01, 1.63086781D+01, 1.66557274D+01, 1.68790799D+01, ZnCl D 1.69657087D+01, 1.70203023D+01, 9*0.0D+00/ ZnCl - DATA TK_GaCl/ 40422 + DATA TK_GaCl/ 61023 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, GaCl 2 1.051674896780, 1.132600172308, 1.229074988545, 1.338100105229, GaCl 3 1.414424939103, 1.492549826504, 1.565900062332, 1.643774960375, GaCl @@ -13795,7 +13883,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.807274920605, 4.989349882234, 5.101800068409, 5.215650037122, GaCl D 5.348600089543, 5.466424928417, 5.625674880915, 5.802474772604, GaCl E 5.921524825431, 5.969475156777, 6.000000000000, 4*0.0D+00/ GaCl - DATA K_GaCl/ 40422 + DATA K_GaCl/ 61023 1 -6.80927646D-05, 5.71905418D-02, 1.42133509D-01, 3.58176934D-01, GaCl 2 8.85860035D-01, 2.09495141D+00, 3.29746327D+00, 4.40508554D+00, GaCl 3 5.05277379D+00, 5.62685175D+00, 6.09713345D+00, 6.53534826D+00, GaCl @@ -13810,7 +13898,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.39610585D+01, 1.46271622D+01, 1.49721984D+01, 1.52823614D+01, GaCl D 1.56057473D+01, 1.58654263D+01, 1.61865555D+01, 1.65142351D+01, GaCl E 1.67227414D+01, 1.68046045D+01, 1.68561736D+01, 4*0.0D+00/ GaCl - DATA TK_GeCl/ 40422 + DATA TK_GeCl/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019374964901, GeCl 2 1.049525165582, 1.127000042675, 1.219424894299, 1.324399919322, GeCl 3 1.394124955644, 1.465550160536, 1.604024996543, 1.754850106148, GeCl @@ -13824,7 +13912,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.777625120502, 4.954450027612, 5.090500070392, 5.233324929249, GeCl C 5.371425190196, 5.507149757999, 5.705975131676, 5.873325265294, GeCl D 5.951275080567, 6.000000000000, 9*0.0D+00/ GeCl - DATA K_GeCl/ 40422 + DATA K_GeCl/ 61023 1 -5.71646058D-05, 5.16438731D-02, 1.26093407D-01, 3.17616530D-01, GeCl 2 7.87120711D-01, 1.86760260D+00, 2.95273982D+00, 3.96715328D+00, GeCl 3 4.53659714D+00, 5.04852478D+00, 5.87446394D+00, 6.58368322D+00, GeCl @@ -13838,7 +13926,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.42232279D+01, 1.49188250D+01, 1.53434205D+01, 1.57161097D+01, GeCl C 1.60264825D+01, 1.62988358D+01, 1.66604585D+01, 1.69436710D+01, GeCl D 1.70713430D+01, 1.71501191D+01, 9*0.0D+00/ GeCl - DATA TK_AsCl/ 40422 + DATA TK_AsCl/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AsCl 2 1.051574913460, 1.132300165872, 1.227949955666, 1.336975078923, AsCl 3 1.412374900117, 1.489199916237, 1.561099972431, 1.635825103732, AsCl @@ -13852,7 +13940,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.999575069925, 5.105674680822, 5.223650085553, 5.345925118257, AsCl C 5.478399808439, 5.624875017857, 5.797449656445, 5.919925070355, AsCl D 5.968800014795, 6.000000000000, 9*0.0D+00/ AsCl - DATA K_AsCl/ 40422 + DATA K_AsCl/ 61023 1 2.84040361D-05, 5.96023105D-02, 1.47514521D-01, 3.71833532D-01, AsCl 2 9.19923030D-01, 2.17439511D+00, 3.41464242D+00, 4.56646930D+00, AsCl 3 5.23154577D+00, 5.81880445D+00, 6.29883647D+00, 6.73767716D+00, AsCl @@ -13866,7 +13954,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.51385989D+01, 1.54799569D+01, 1.58130769D+01, 1.61187576D+01, AsCl C 1.64159093D+01, 1.67143272D+01, 1.70373057D+01, 1.72532300D+01, AsCl D 1.73370538D+01, 1.73899682D+01, 9*0.0D+00/ AsCl - DATA TK_SeCl/ 40422 + DATA TK_SeCl/ 61023 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SeCl 2 1.050375113623, 1.129175098365, 1.222449825147, 1.329149912035, SeCl 3 1.401075115939, 1.473774870849, 1.611925174837, 1.755375118459, SeCl @@ -13880,7 +13968,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.231274809518, 5.353899716651, 5.477749922411, 5.633724953998, SeCl C 5.803249929975, 5.921949752567, 5.969600183070, 6.000000000000, SeCl D 11*0.0D+00/ SeCl - DATA K_SeCl/ 40422 + DATA K_SeCl/ 61023 1 4.18005936D-05, 5.51355461D-02, 1.36005779D-01, 3.41772615D-01, SeCl 2 8.45505598D-01, 2.00245336D+00, 3.15150222D+00, 4.22908438D+00, SeCl 3 4.83981223D+00, 5.37917064D+00, 6.22981965D+00, 6.92826308D+00, SeCl @@ -13894,7 +13982,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.57906042D+01, 1.61062225D+01, 1.63921581D+01, 1.67176916D+01, SeCl C 1.70404511D+01, 1.72527878D+01, 1.73355977D+01, 1.73878048D+01, SeCl D 11*0.0D+00/ SeCl - DATA TK_BrCl/ 40422 + DATA TK_BrCl/ 61023 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, BrCl 2 1.051000009372, 1.130925139474, 1.225049901631, 1.332774991885, BrCl 3 1.409899847572, 1.488575020783, 1.562325010785, 1.638774842612, BrCl @@ -13910,7 +13998,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.234349762784, 5.366125006855, 5.486249929883, 5.639950342357, BrCl E 5.803049886877, 5.922024739709, 5.969625188329, 6.000000000000, BrCl F 3*0.0D+00/ BrCl - DATA K_BrCl/ 40422 + DATA K_BrCl/ 61023 1 -1.12313692D-05, 5.92337059D-02, 1.46428647D-01, 3.68594938D-01, BrCl 2 9.12294322D-01, 2.15968698D+00, 3.38817613D+00, 4.53672451D+00, BrCl 3 5.22284928D+00, 5.82723781D+00, 6.32034217D+00, 6.76856339D+00, BrCl @@ -13926,7 +14014,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.56690192D+01, 1.60245421D+01, 1.63112208D+01, 1.66403305D+01, BrCl E 1.69568646D+01, 1.71728137D+01, 1.72565127D+01, 1.73092350D+01, BrCl F 3*0.0D+00/ BrCl - DATA TK_RbCl/ 40422 + DATA TK_RbCl/ 61023 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, RbCl 2 1.048675146628, 1.124925007962, 1.215150140249, 1.318225127657, RbCl 3 1.389924853900, 1.463250115882, 1.605925036605, 1.748324962871, RbCl @@ -13942,7 +14030,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.023724829865, 5.137674832232, 5.272425036977, 5.400074633457, RbCl E 5.619025053940, 5.788500203039, 5.921349855433, 5.969150088415, RbCl F 6.000000000000, 2*0.0D+00/ RbCl - DATA K_RbCl/ 40422 + DATA K_RbCl/ 61023 1 1.08018465D-04, 5.37790178D-02, 1.31030145D-01, 3.29735324D-01, RbCl 2 8.16884437D-01, 1.94105529D+00, 3.06336782D+00, 4.12104075D+00, RbCl 3 4.74164461D+00, 5.29564998D+00, 6.18549470D+00, 6.88378329D+00, RbCl @@ -13958,7 +14046,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.54019539D+01, 1.57519010D+01, 1.61138442D+01, 1.64173490D+01, RbCl E 1.68755444D+01, 1.71936116D+01, 1.74280947D+01, 1.75100423D+01, RbCl F 1.75623546D+01, 2*0.0D+00/ RbCl - DATA TK_SrCl/ 40422 + DATA TK_SrCl/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, SrCl 2 1.049675168927, 1.127425049714, 1.219474886106, 1.324299934730, SrCl 3 1.396950017539, 1.470774800886, 1.614124928820, 1.759400223562, SrCl @@ -13973,7 +14061,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 4.917049632871, 5.023974789853, 5.143325113419, 5.268525142574, SrCl D 5.398799818137, 5.614199910095, 5.784474936415, 5.919850053829, SrCl E 5.968574967468, 6.000000000000, 5*0.0D+00/ SrCl - DATA K_SrCl/ 40422 + DATA K_SrCl/ 61023 1 8.33796448D-05, 5.04037881D-02, 1.23267481D-01, 3.10461058D-01, SrCl 2 7.68545654D-01, 1.82385310D+00, 2.87640950D+00, 3.86430211D+00, SrCl 3 4.44198997D+00, 4.95512127D+00, 5.78066510D+00, 6.44220999D+00, SrCl @@ -13988,65 +14076,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.41245125D+01, 1.44634202D+01, 1.47965038D+01, 1.51064506D+01, SrCl D 1.53966583D+01, 1.58257563D+01, 1.61347200D+01, 1.63676592D+01, SrCl E 1.64494156D+01, 1.65016498D+01, 5*0.0D+00/ SrCl - DATA TK_YCl/ 40422 + DATA TK_YCl/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, YCl - 2 1.051799875930, 1.132850178798, 1.229775009003, 1.339125137049, YCl - 3 1.413499921626, 1.488974953873, 1.635025238147, 1.789474957092, YCl - 4 1.938150022141, 2.093024851994, 2.270900301569, 2.405199763952, YCl - 5 2.534849877042, 2.691474898572, 2.855449631966, 2.994399995189, YCl - 6 3.135175200759, 3.266625067558, 3.393675173290, 3.485424744911, YCl - 7 3.574924813130, 3.653474998315, 3.751074811075, 3.863150090184, YCl - 8 3.972474848136, 4.054250143566, 4.140875191347, 4.198675032791, YCl - 9 4.274424722704, 4.303274942934, 4.334250174310, 4.371825268978, YCl - A 4.408025191451, 4.457350435852, 4.512249851392, 4.584575090123, YCl - B 4.655874914341, 4.740549888401, 4.828150226511, 4.994225004634, YCl - C 5.106424842362, 5.221425027518, 5.355449629545, 5.477175021575, YCl + 2 1.051799875930, 1.132875179447, 1.229800009733, 1.339150137825, YCl + 3 1.413524922099, 1.489024945510, 1.635075229746, 1.789549959319, YCl + 4 1.938225022838, 2.093074862536, 2.270975288914, 2.405274780306, YCl + 5 2.534899868670, 2.691499903895, 2.855424626435, 2.994399995189, YCl + 6 3.135175200759, 3.266650063385, 3.393700178722, 3.485499760407, YCl + 7 3.574849825986, 3.653450002704, 3.751174794693, 3.863225077801, YCl + 8 3.972574860176, 4.054325160028, 4.140875191347, 4.198600045691, YCl + 9 4.274449718435, 4.303324953380, 4.334300165719, 4.371850274414, YCl + A 4.408050187187, 4.457375441289, 4.512249851392, 4.584575090123, YCl + B 4.655899919591, 4.740574893671, 4.828200218917, 4.994274996337, YCl + C 5.106449847747, 5.221450023128, 5.355474634881, 5.477200017319, YCl D 5.634550137239, 5.801924866044, 5.921499829717, 5.969450151519, YCl E 6.000000000000, 6*0.0D+00/ YCl - DATA K_YCl/ 40422 + DATA K_YCl/ 61023 1 -1.15252832D-04, 5.93508594D-02, 1.46875036D-01, 3.69919302D-01, YCl - 2 9.14765883D-01, 2.16144369D+00, 3.40369775D+00, 4.54415715D+00, YCl - 3 5.19246225D+00, 5.76405856D+00, 6.67281836D+00, 7.42072661D+00, YCl - 4 7.99346739D+00, 8.47983647D+00, 8.93916131D+00, 9.23781758D+00, YCl - 5 9.49997741D+00, 9.78975557D+00, 1.00617287D+01, 1.02649602D+01, YCl - 6 1.04446537D+01, 1.05897797D+01, 1.07128760D+01, 1.07966111D+01, YCl - 7 1.08820466D+01, 1.09675066D+01, 1.10942119D+01, 1.12643514D+01, YCl - 8 1.14426997D+01, 1.15806230D+01, 1.17354731D+01, 1.18511775D+01, YCl - 9 1.20388972D+01, 1.21281916D+01, 1.22382331D+01, 1.23923320D+01, YCl - A 1.25601973D+01, 1.28109530D+01, 1.31039767D+01, 1.34870319D+01, YCl - B 1.38439859D+01, 1.42320939D+01, 1.45921494D+01, 1.51737082D+01, YCl - C 1.55062813D+01, 1.58086586D+01, 1.61232952D+01, 1.63824538D+01, YCl - D 1.66901860D+01, 1.69935062D+01, 1.71995299D+01, 1.72802337D+01, YCl - E 1.73311630D+01, 6*0.0D+00/ YCl - DATA TK_AgCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, AgCl - 2 1.050500092773, 1.129650111809, 1.223224847448, 1.329474920784, AgCl - 3 1.404250180713, 1.480825038488, 1.552574785270, 1.628975093379, AgCl - 4 1.777725154515, 1.928049788351, 2.075674961120, 2.220800116912, AgCl - 5 2.485299734355, 2.644700403410, 2.796324848952, 2.942150038901, AgCl - 6 3.310250370767, 3.493275187437, 3.625274935510, 3.738425021967, AgCl - 7 3.815399669325, 3.900174656447, 3.974575295129, 4.068224988982, AgCl - 8 4.132174760220, 4.182224931163, 4.229399629703, 4.278624971102, AgCl - 9 4.330099946700, 4.366425075427, 4.402675134470, 4.448700018138, AgCl - A 4.499925022615, 4.569374791365, 4.641025165138, 4.717049798348, AgCl - B 4.792699582230, 4.968224894822, 5.099500265135, 5.233124961730, AgCl - C 5.358649873026, 5.487950117935, 5.688449843104, 5.843049838912, AgCl - D 5.940549697291, 6.000000000000, 9*0.0D+00/ AgCl - DATA K_AgCl/ 40422 - 1 5.35767651D-05, 5.63897086D-02, 1.39082187D-01, 3.50345291D-01, AgCl - 2 8.66525894D-01, 2.05360026D+00, 3.22981091D+00, 4.32415066D+00, AgCl - 3 4.96984768D+00, 5.54373668D+00, 6.01388462D+00, 6.45401470D+00, AgCl - 4 7.16784881D+00, 7.74365985D+00, 8.20419944D+00, 8.57744797D+00, AgCl - 5 9.10001576D+00, 9.34298067D+00, 9.54046314D+00, 9.70677486D+00, AgCl - 6 1.00416161D+01, 1.01667347D+01, 1.02389578D+01, 1.02869934D+01, AgCl - 7 1.03131572D+01, 1.03415659D+01, 1.03785067D+01, 1.04761784D+01, AgCl - 8 1.06005004D+01, 1.07373175D+01, 1.08982581D+01, 1.11001550D+01, AgCl - 9 1.13513450D+01, 1.15535608D+01, 1.17730593D+01, 1.20689925D+01, AgCl - A 1.24069333D+01, 1.28557010D+01, 1.32888343D+01, 1.37070516D+01, AgCl - B 1.40809554D+01, 1.48073549D+01, 1.52484435D+01, 1.56316527D+01, AgCl - C 1.59465697D+01, 1.62371788D+01, 1.66401715D+01, 1.69238665D+01, AgCl - D 1.70943686D+01, 1.71958433D+01, 9*0.0D+00/ AgCl - DATA TK_CdCl/ 40422 + 2 9.14765883D-01, 2.16179685D+00, 3.40398777D+00, 4.54439096D+00, YCl + 3 5.19266516D+00, 5.76441152D+00, 6.67309192D+00, 7.42104776D+00, YCl + 4 7.99372734D+00, 8.47997886D+00, 8.93933777D+00, 9.23797586D+00, YCl + 5 9.50007444D+00, 9.78979955D+00, 1.00616898D+01, 1.02649602D+01, YCl + 6 1.04446537D+01, 1.05898054D+01, 1.07128990D+01, 1.07966799D+01, YCl + 7 1.08819708D+01, 1.09674771D+01, 1.10943522D+01, 1.12644581D+01, YCl + 8 1.14428062D+01, 1.15806153D+01, 1.17352095D+01, 1.18506458D+01, YCl + 9 1.20384417D+01, 1.21277665D+01, 1.22377646D+01, 1.23917011D+01, YCl + A 1.25594999D+01, 1.28101619D+01, 1.31029448D+01, 1.34858670D+01, YCl + B 1.38428238D+01, 1.42307977D+01, 1.45908309D+01, 1.51721950D+01, YCl + C 1.55046003D+01, 1.58069063D+01, 1.61214799D+01, 1.63805956D+01, YCl + D 1.66882405D+01, 1.69915339D+01, 1.71975439D+01, 1.72782432D+01, YCl + E 1.73291698D+01, 6*0.0D+00/ YCl + DATA TK_AgCl/ 61023 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, AgCl + 2 1.050600076092, 1.129875118177, 1.223649860222, 1.330074936409, AgCl + 3 1.405050187960, 1.481800066983, 1.553274791779, 1.630325118973, AgCl + 4 1.779375201714, 1.929874822688, 2.078875115790, 2.225575290323, AgCl + 5 2.485774829201, 2.649699665283, 2.800225164386, 2.947600207670, AgCl + 6 3.315074598715, 3.464049947481, 3.618550122794, 3.743950064889, AgCl + 7 3.824149939730, 3.905624869667, 3.991300057578, 4.075174830806, AgCl + 8 4.135925079050, 4.220300207065, 4.279324852649, 4.331475249379, AgCl + 9 4.367250259122, 4.402625143286, 4.449599867895, 4.500924853626, AgCl + A 4.572475212161, 4.645700326585, 4.721425029122, 4.797424666412, AgCl + B 4.972324880886, 5.103874722493, 5.237525181242, 5.362925131341, AgCl + C 5.491775151893, 5.690699727304, 5.843174866801, 5.940649718405, AgCl + D 6.000000000000, 10*0.0D+00/ AgCl + DATA K_AgCl/ 61023 + 1 5.35767651D-05, 5.68389292D-02, 1.39527000D-01, 3.50778976D-01, AgCl + 2 8.68151964D-01, 2.05670578D+00, 3.23466247D+00, 4.32970782D+00, AgCl + 3 4.97627373D+00, 5.55053783D+00, 6.01818474D+00, 6.46129255D+00, AgCl + 4 7.17487652D+00, 7.74992859D+00, 8.21321947D+00, 8.58856100D+00, AgCl + 5 9.10080667D+00, 9.34995600D+00, 9.54519145D+00, 9.71259283D+00, AgCl + 6 1.00452603D+01, 1.01486032D+01, 1.02356876D+01, 1.02890106D+01, AgCl + 7 1.03159064D+01, 1.03432810D+01, 1.03881717D+01, 1.04786764D+01, AgCl + 8 1.05931889D+01, 1.08354640D+01, 1.10662406D+01, 1.13165217D+01, AgCl + 9 1.15137089D+01, 1.17261832D+01, 1.20265980D+01, 1.23641063D+01, AgCl + A 1.28251128D+01, 1.32657950D+01, 1.36802224D+01, 1.40540416D+01, AgCl + B 1.47749882D+01, 1.52157293D+01, 1.55980708D+01, 1.59120779D+01, AgCl + C 1.62013104D+01, 1.66010102D+01, 1.68809753D+01, 1.70515815D+01, AgCl + D 1.71529627D+01, 10*0.0D+00/ AgCl + DATA TK_CdCl/ 61023 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, CdCl 2 1.049375162237, 1.126725038121, 1.218000127785, 1.321925200696, CdCl 3 1.394824967241, 1.469849805436, 1.614599853876, 1.758400197582, CdCl @@ -14060,7 +14148,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.086824722987, 5.218699996268, 5.344675200463, 5.473550069660, CdCl C 5.677749817985, 5.837299653638, 5.938324858136, 6.000000000000, CdCl D 11*0.0D+00/ CdCl - DATA K_CdCl/ 40422 + DATA K_CdCl/ 61023 1 -3.58863599D-05, 5.16239118D-02, 1.26014102D-01, 3.16582059D-01, CdCl 2 7.84254768D-01, 1.86261448D+00, 2.93521609D+00, 3.94250874D+00, CdCl 3 4.53849364D+00, 5.07345657D+00, 5.92553521D+00, 6.59359214D+00, CdCl @@ -14074,35 +14162,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.48884697D+01, 1.52741829D+01, 1.55971254D+01, 1.58930585D+01, CdCl C 1.63112115D+01, 1.66080119D+01, 1.67864663D+01, 1.68925969D+01, CdCl D 11*0.0D+00/ CdCl - DATA TK_InCl/ 40422 + DATA TK_InCl/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, InCl - 2 1.051849867590, 1.133100185287, 1.230050016983, 1.339600151795, InCl - 3 1.418050021647, 1.498049946363, 1.573974980463, 1.652500137037, InCl - 4 1.800975020724, 1.950574813628, 2.076400110866, 2.194649769702, InCl - 5 2.539050122511, 2.860774807796, 2.979924553952, 3.099250222313, InCl - 6 3.307874956715, 3.421449847536, 3.564149711169, 3.668649788303, InCl - 7 3.786175099116, 3.835524958138, 3.885325183258, 3.998975172141, InCl - 8 4.039175106907, 4.082325417181, 4.136699945258, 4.195524814990, InCl - 9 4.282600263926, 4.314149716261, 4.349075180358, 4.394850429110, InCl - A 4.461949720498, 4.518675179855, 4.592599766794, 4.667974643234, InCl - B 4.736474968766, 4.802049848224, 4.988025097129, 5.089099960164, InCl - C 5.191274856287, 5.424975188929, 5.596724984690, 5.791624691145, InCl - D 5.917224581953, 5.967724788675, 6.000000000000, 8*0.0D+00/ InCl - DATA K_InCl/ 40422 + 2 1.051874863420, 1.133175187234, 1.230225021900, 1.339850159556, InCl + 3 1.418425032931, 1.498499956934, 1.574399914523, 1.653125153483, InCl + 4 1.801849879351, 1.951474830107, 2.077250286430, 2.194899728366, InCl + 5 2.537900322434, 2.691699946475, 2.862825123911, 2.981949956572, InCl + 6 3.100925220149, 3.308150015264, 3.425375141393, 3.567775059708, InCl + 7 3.673599878446, 3.791049799105, 3.840375081387, 3.889650278781, InCl + 8 4.003674819882, 4.044274914015, 4.087874703540, 4.139125154788, InCl + 9 4.196500022279, 4.283000193860, 4.314649631975, 4.349475262451, InCl + A 4.394750407725, 4.461599779661, 4.517975023427, 4.591999825618, InCl + B 4.667649572103, 4.736449963216, 4.802249815104, 4.989449866016, InCl + C 5.089825119633, 5.192075023454, 5.425075180989, 5.596899956599, InCl + D 5.791999630333, 5.917349561062, 5.967799804451, 6.000000000000, InCl + E 7*0.0D+00/ InCl + DATA K_InCl/ 61023 1 -1.14793474D-04, 5.72592654D-02, 1.41706593D-01, 3.57353447D-01, InCl - 2 8.83534361D-01, 2.08975926D+00, 3.28971208D+00, 4.39402277D+00, InCl - 3 5.05312067D+00, 5.63319544D+00, 6.11191458D+00, 6.54556840D+00, InCl - 4 7.22946440D+00, 7.78140044D+00, 8.16478293D+00, 8.47033092D+00, InCl - 5 9.12956793D+00, 9.56084874D+00, 9.70763927D+00, 9.85698903D+00, InCl - 6 1.01178083D+01, 1.02499203D+01, 1.03960293D+01, 1.04844649D+01, InCl - 7 1.05604499D+01, 1.05847172D+01, 1.06063354D+01, 1.06673179D+01, InCl - 8 1.07031940D+01, 1.07550795D+01, 1.08418195D+01, 1.09625224D+01, InCl - 9 1.12016248D+01, 1.13121469D+01, 1.14523159D+01, 1.16634329D+01, InCl - A 1.20132835D+01, 1.23234953D+01, 1.27188771D+01, 1.30946577D+01, InCl - B 1.34074492D+01, 1.36818821D+01, 1.43479826D+01, 1.46553821D+01, InCl - C 1.49365911D+01, 1.54951256D+01, 1.58504523D+01, 1.62154623D+01, InCl - D 1.64356354D+01, 1.65216811D+01, 1.65760447D+01, 8*0.0D+00/ InCl - DATA TK_SnCl/ 40422 + 2 8.83937611D-01, 2.09078193D+00, 3.29167320D+00, 4.39628320D+00, InCl + 3 5.05604357D+00, 5.63622616D+00, 6.11441961D+00, 6.54879777D+00, InCl + 4 7.23305032D+00, 7.78438238D+00, 8.16715800D+00, 8.47092655D+00, InCl + 5 9.12780455D+00, 9.34647381D+00, 9.56337486D+00, 9.71014896D+00, InCl + 6 9.85910407D+00, 1.01181410D+01, 1.02542677D+01, 1.03993861D+01, InCl + 7 1.04881896D+01, 1.05629188D+01, 1.05866024D+01, 1.06074175D+01, InCl + 8 1.06671243D+01, 1.07027512D+01, 1.07545392D+01, 1.08349483D+01, InCl + 9 1.09505114D+01, 1.11855266D+01, 1.12958305D+01, 1.14351671D+01, InCl + A 1.16434291D+01, 1.19912587D+01, 1.22992371D+01, 1.26951104D+01, InCl + B 1.30723619D+01, 1.33865728D+01, 1.36619284D+01, 1.43318984D+01, InCl + C 1.46368932D+01, 1.49181731D+01, 1.54749428D+01, 1.58304551D+01, InCl + D 1.61958414D+01, 1.64155786D+01, 1.65015440D+01, 1.65557849D+01, InCl + E 7*0.0D+00/ InCl + DATA TK_SnCl/ 61023 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019499966826, SnCl 2 1.049850172829, 1.127950063693, 1.220274802898, 1.325499835024, SnCl 3 1.396525007209, 1.468849973558, 1.609050109154, 1.755450120426, SnCl @@ -14116,7 +14206,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.797274692449, 4.979749578265, 5.093699984579, 5.214725083041, SnCl C 5.336949722433, 5.470875106370, 5.620775058033, 5.796299851048, SnCl D 5.919274927124, 5.968549962209, 6.000000000000, 8*0.0D+00/ SnCl - DATA K_SnCl/ 40422 + DATA K_SnCl/ 61023 1 -1.13947899D-05, 4.92629263D-02, 1.21005486D-01, 3.04690911D-01, SnCl 2 7.55072825D-01, 1.79280332D+00, 2.82613989D+00, 3.79684668D+00, SnCl 3 4.35069715D+00, 4.84540043D+00, 5.64374347D+00, 6.30492582D+00, SnCl @@ -14130,65 +14220,65 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.35174219D+01, 1.42212027D+01, 1.45832021D+01, 1.49196996D+01, SnCl C 1.52212477D+01, 1.55185559D+01, 1.58212405D+01, 1.61472404D+01, SnCl D 1.63627310D+01, 1.64468077D+01, 1.64998916D+01, 8*0.0D+00/ SnCl - DATA TK_SbCl/ 40422 + DATA TK_SbCl/ 61023 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, SbCl - 2 1.051799875930, 1.133000182692, 1.229149990737, 1.337875098244, SbCl - 3 1.413499921626, 1.490849796938, 1.563025021012, 1.640899887361, SbCl - 4 1.795800089035, 1.952499848875, 2.091424912386, 2.225150367112, SbCl - 5 2.541149768500, 2.939349693138, 3.229774570803, 3.359674694259, SbCl - 6 3.580049936348, 3.707150369177, 3.854874574287, 3.915174933963, SbCl - 7 3.977499971778, 4.040724842651, 4.102324994789, 4.177499779257, SbCl - 8 4.249300138636, 4.284399948632, 4.320199748312, 4.359949660750, SbCl - 9 4.398574848995, 4.446024903058, 4.500499925562, 4.571324967934, SbCl - A 4.643425111559, 4.719525156382, 4.795300035277, 4.987825129566, SbCl - B 5.099025165503, 5.218674990855, 5.339400020114, 5.472924930787, SbCl - C 5.621975312783, 5.797249690289, 5.919700020775, 5.968724999019, SbCl + 2 1.051824871760, 1.133050183989, 1.229224992928, 1.338000102124, SbCl + 3 1.413649924460, 1.491049800354, 1.563200022595, 1.641199895772, SbCl + 4 1.796200099970, 1.952949861426, 2.091749860665, 2.225375326459, SbCl + 5 2.541199760289, 2.939224712892, 3.229849557772, 3.359699689631, SbCl + 6 3.580425018115, 3.707975363843, 3.856199805914, 3.916124781410, SbCl + 7 3.978324833352, 4.041399722389, 4.102874902154, 4.178049894497, SbCl + 8 4.250449938691, 4.285249896388, 4.320749858909, 4.360399737423, SbCl + 9 4.398949786278, 4.446349972554, 4.500749883247, 4.571650036955, SbCl + A 4.643850201171, 4.720000259172, 4.795849939806, 4.988300052528, SbCl + B 5.099400244160, 5.218925044983, 5.339650071270, 5.473049958562, SbCl + C 5.622075334012, 5.797374669137, 5.919750031793, 5.968750004278, SbCl D 6.000000000000, 10*0.0D+00/ SbCl - DATA K_SbCl/ 40422 + DATA K_SbCl/ 61023 1 2.04161704D-05, 5.62582647D-02, 1.39034535D-01, 3.49998883D-01, SbCl - 2 8.65462871D-01, 2.04770838D+00, 3.21630592D+00, 4.29487372D+00, SbCl - 3 4.92261921D+00, 5.47976392D+00, 5.93448286D+00, 6.36586140D+00, SbCl - 4 7.07864061D+00, 7.65228766D+00, 8.07008935D+00, 8.40838598D+00, SbCl - 5 9.00317949D+00, 9.44478611D+00, 9.65636391D+00, 9.74012413D+00, SbCl - 6 9.89417536D+00, 1.00036115D+01, 1.01500515D+01, 1.02129217D+01, SbCl - 7 1.02790312D+01, 1.03491307D+01, 1.04257612D+01, 1.05454385D+01, SbCl - 8 1.07112136D+01, 1.08198365D+01, 1.09535793D+01, 1.11304012D+01, SbCl - 9 1.13280226D+01, 1.15958842D+01, 1.19193657D+01, 1.23364854D+01, SbCl - A 1.27356368D+01, 1.31197217D+01, 1.34638564D+01, 1.41915353D+01, SbCl - B 1.45369639D+01, 1.48638958D+01, 1.51577524D+01, 1.54511132D+01, SbCl - C 1.57497449D+01, 1.60734840D+01, 1.62872020D+01, 1.63705828D+01, SbCl - D 1.64232179D+01, 10*0.0D+00/ SbCl - DATA TK_ICl/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, ICl - 2 1.051099992691, 1.131175144274, 1.225749913312, 1.333325006259, ICl - 3 1.411274877099, 1.491424806760, 1.567050092307, 1.646000000650, ICl - 4 1.797325130723, 1.953349872582, 2.051149999688, 2.141650069651, ICl - 5 2.388750074033, 2.599450259188, 2.795924913224, 2.966024986247, ICl - 6 3.188874758545, 3.319749738053, 3.380625006312, 3.440124612775, ICl - 7 3.537800319520, 3.622950352636, 3.713999956048, 3.803625003471, ICl - 8 3.872225353262, 3.958325332638, 4.027375126765, 4.098550077191, ICl - 9 4.172999762803, 4.213449830833, 4.255999965054, 4.298149787541, ICl - A 4.339274986769, 4.382074774283, 4.427524775989, 4.487150126039, ICl - B 4.523499861987, 4.560200379462, 4.636350001626, 4.716099967616, ICl - C 4.795325030937, 4.987825129566, 5.106499858516, 5.233974823686, ICl - D 5.354899550148, 5.478974707617, 5.684300274935, 5.846749983747, ICl - E 5.941649929540, 6.000000000000, 5*0.0D+00/ ICl - DATA K_ICl/ 40422 - 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67350554D-01, ICl - 2 9.08748302D-01, 2.15102194D+00, 3.37743432D+00, 4.51684813D+00, ICl - 3 5.20548028D+00, 5.81575732D+00, 6.31560414D+00, 6.77169398D+00, ICl - 4 7.49691842D+00, 8.09080530D+00, 8.40339827D+00, 8.65939608D+00, ICl - 5 9.22501809D+00, 9.58816491D+00, 9.86049635D+00, 1.00595156D+01, ICl - 6 1.02780831D+01, 1.03864806D+01, 1.04313237D+01, 1.04698997D+01, ICl - 7 1.05132670D+01, 1.05179816D+01, 1.04824195D+01, 1.04192959D+01, ICl - 8 1.03663834D+01, 1.03089990D+01, 1.02786148D+01, 1.02732015D+01, ICl - 9 1.03219489D+01, 1.03882208D+01, 1.05001630D+01, 1.06601840D+01, ICl - A 1.08641802D+01, 1.11206060D+01, 1.14286209D+01, 1.18597535D+01, ICl - B 1.21243920D+01, 1.23862680D+01, 1.28996019D+01, 1.33841161D+01, ICl - C 1.38109541D+01, 1.46543933D+01, 1.50680868D+01, 1.54476325D+01, ICl - D 1.57613191D+01, 1.60485074D+01, 1.64699971D+01, 1.67714995D+01, ICl - E 1.69386974D+01, 1.70389707D+01, 5*0.0D+00/ ICl - DATA TK_CsCl/ 40422 + 2 8.65858258D-01, 2.04837720D+00, 3.21713223D+00, 4.29598738D+00, SbCl + 3 4.92377795D+00, 5.48110573D+00, 5.93551739D+00, 6.36741746D+00, SbCl + 4 7.08027220D+00, 7.65376537D+00, 8.07098268D+00, 8.40890783D+00, SbCl + 5 9.00325345D+00, 9.44468210D+00, 9.65641304D+00, 9.74014023D+00, SbCl + 6 9.89447162D+00, 1.00043800D+01, 1.01514204D+01, 1.02139109D+01, SbCl + 7 1.02798814D+01, 1.03497801D+01, 1.04261412D+01, 1.05454808D+01, SbCl + 8 1.07124229D+01, 1.08201123D+01, 1.09525637D+01, 1.11286004D+01, SbCl + 9 1.13254324D+01, 1.15924548D+01, 1.19148349D+01, 1.23316066D+01, SbCl + A 1.27305839D+01, 1.31142397D+01, 1.34581238D+01, 1.41844477D+01, SbCl + B 1.45291859D+01, 1.48555084D+01, 1.51491817D+01, 1.54421322D+01, SbCl + C 1.57406197D+01, 1.60643299D+01, 1.62778819D+01, 1.63612099D+01, SbCl + D 1.64137972D+01, 10*0.0D+00/ SbCl + DATA TK_ICl/ 61023 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, ICl + 2 1.051149984351, 1.131300146673, 1.225924916232, 1.333600013446, ICl + 3 1.411624884423, 1.491874814446, 1.567625107508, 1.646625008914, ICl + 4 1.798050144912, 1.954199896289, 2.051874874462, 2.142274974498, ICl + 5 2.391050168138, 2.601050197672, 2.797099724426, 3.189599633074, ICl + 6 3.320349772572, 3.381099931708, 3.440674733078, 3.538125266019, ICl + 7 3.623300289080, 3.714475058523, 3.804050092797, 3.872825355336, ICl + 8 3.959150191820, 4.028200035857, 4.099350253616, 4.173724919497, ICl + 9 4.214275013372, 4.256949801297, 4.299049993219, 4.340150111868, ICl + A 4.382799765149, 4.427999878278, 4.487975118085, 4.524399724715, ICl + B 4.561100237199, 4.637224859140, 4.716949816166, 4.796199879052, ICl + C 4.988450028201, 5.106974960826, 5.234399754664, 5.355199576185, ICl + D 5.479224663781, 5.684425302110, 5.846799975455, 5.941674934818, ICl + E 6.000000000000, 6*0.0D+00/ ICl + DATA K_ICl/ 61023 + 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67800167D-01, ICl + 2 9.09590390D-01, 2.15280444D+00, 3.37949275D+00, 4.51946335D+00, ICl + 3 5.20834792D+00, 5.81893638D+00, 6.31915452D+00, 6.77506724D+00, ICl + 4 7.49999880D+00, 8.09370037D+00, 8.40556920D+00, 8.66106275D+00, ICl + 5 9.22949579D+00, 9.59060484D+00, 9.86197733D+00, 1.02787231D+01, ICl + 6 1.03869426D+01, 1.04316552D+01, 1.04702237D+01, 1.05133523D+01, ICl + 7 1.05179234D+01, 1.04821393D+01, 1.04189666D+01, 1.03659352D+01, ICl + 8 1.03085299D+01, 1.02783242D+01, 1.02730962D+01, 1.03217227D+01, ICl + 9 1.03878754D+01, 1.04997128D+01, 1.06589595D+01, 1.08621008D+01, ICl + A 1.11167172D+01, 1.14219042D+01, 1.18540966D+01, 1.21184089D+01, ICl + B 1.23794136D+01, 1.28908849D+01, 1.33737076D+01, 1.37993792D+01, ICl + C 1.46395070D+01, 1.50518450D+01, 1.54306170D+01, 1.57435654D+01, ICl + D 1.60303405D+01, 1.64512594D+01, 1.67524750D+01, 1.69195680D+01, ICl + E 1.70197677D+01, 6*0.0D+00/ ICl + DATA TK_CsCl/ 61023 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, CsCl 2 1.048725147743, 1.125025009964, 1.215225142466, 1.318275128641, CsCl 3 1.389849852226, 1.463100113021, 1.605150025768, 1.747149942911, CsCl @@ -14204,7 +14294,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.135875087396, 5.270200415168, 5.400399702939, 5.619574963439, CsCl E 5.790724837096, 5.922074731137, 5.969450151519, 6.000000000000, CsCl F 3*0.0D+00/ CsCl - DATA K_CsCl/ 40422 + DATA K_CsCl/ 61023 1 6.73942700D-05, 5.36497439D-02, 1.31207089D-01, 3.29574387D-01, CsCl 2 8.16296518D-01, 1.93920762D+00, 3.05922830D+00, 4.11488396D+00, CsCl 3 4.73349325D+00, 5.28624033D+00, 6.17158565D+00, 6.86767801D+00, CsCl @@ -14220,7 +14310,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.57119627D+01, 1.60682722D+01, 1.63740339D+01, 1.68274230D+01, CsCl E 1.71455929D+01, 1.73756730D+01, 1.74563875D+01, 1.75078953D+01, CsCl F 3*0.0D+00/ CsCl - DATA TK_BaCl/ 40422 + DATA TK_BaCl/ 61023 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BaCl 2 1.049675168927, 1.127525051664, 1.219274918876, 1.323850004065, BaCl 3 1.397175023008, 1.471924831556, 1.616024811579, 1.756100137476, BaCl @@ -14235,7 +14325,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.149324722803, 5.280824902893, 5.403275019409, 5.620750052726, BaCl D 5.789400054016, 5.921699795428, 5.969300119967, 6.000000000000, BaCl E 7*0.0D+00/ BaCl - DATA K_BaCl/ 40422 + DATA K_BaCl/ 61023 1 -1.40599545D-05, 5.01973417D-02, 1.22903323D-01, 3.09692438D-01, BaCl 2 7.66791883D-01, 1.82110860D+00, 2.86815298D+00, 3.85232127D+00, BaCl 3 4.43437931D+00, 4.95233667D+00, 5.77860174D+00, 6.41584211D+00, BaCl @@ -14250,7 +14340,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.49101858D+01, 1.52330109D+01, 1.55040571D+01, 1.59360505D+01, BaCl D 1.62414392D+01, 1.64689052D+01, 1.65487654D+01, 1.65997997D+01, BaCl E 7*0.0D+00/ BaCl - DATA TK_YbCl/ 40422 + DATA TK_YbCl/ 61023 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, YbCl 2 1.048850150530, 1.125325014933, 1.215950163895, 1.319225147350, YbCl 3 1.390999884834, 1.463750125418, 1.605100025068, 1.746749933784, YbCl @@ -14266,7 +14356,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 5.137324826301, 5.274699680411, 5.398124931039, 5.584075190847, YbCl E 5.782625238953, 5.912475373062, 5.965875008257, 6.000000000000, YbCl F 3*0.0D+00/ YbCl - DATA K_YbCl/ 40422 + DATA K_YbCl/ 61023 1 2.73581213D-05, 4.96284541D-02, 1.21427467D-01, 3.05874125D-01, YbCl 2 7.57727975D-01, 1.80065486D+00, 2.84452841D+00, 3.82754810D+00, YbCl 3 4.40511461D+00, 4.91753523D+00, 5.74393394D+00, 6.40068204D+00, YbCl @@ -14282,7 +14372,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) D 1.50477076D+01, 1.54027876D+01, 1.56873343D+01, 1.60718635D+01, YbCl E 1.64423451D+01, 1.66695547D+01, 1.67604273D+01, 1.68178383D+01, YbCl F 3*0.0D+00/ YbCl - DATA TK_AuCl/ 40422 + DATA TK_AuCl/ 61023 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AuCl 2 1.051549917630, 1.132275165392, 1.227974956396, 1.336375070146, AuCl 3 1.411599883900, 1.488400050055, 1.636674960915, 1.788674933339, AuCl @@ -14297,7 +14387,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 5.232099980387, 5.354349641725, 5.476150196070, 5.633824976209, AuCl D 5.806125120489, 5.922824726743, 5.969975261950, 6.000000000000, AuCl E 7*0.0D+00/ AuCl - DATA K_AuCl/ 40422 + DATA K_AuCl/ 61023 1 -3.11331405D-05, 5.60813730D-02, 1.38889410D-01, 3.50205155D-01, AuCl 2 8.66258768D-01, 2.04921736D+00, 3.22081658D+00, 4.30456865D+00, AuCl 3 4.93413884D+00, 5.49221050D+00, 6.37681840D+00, 7.08530397D+00, AuCl @@ -14312,7 +14402,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 1.51705355D+01, 1.54735682D+01, 1.57465803D+01, 1.60682414D+01, AuCl D 1.63905256D+01, 1.65965013D+01, 1.66775536D+01, 1.67286069D+01, AuCl E 7*0.0D+00/ AuCl - DATA TK_HgCl/ 40422 + DATA TK_HgCl/ 61023 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, HgCl 2 1.048650146070, 1.124875006903, 1.214350129256, 1.317025104705, HgCl 3 1.389599846646, 1.464050131140, 1.608975106709, 1.751050020869, HgCl @@ -14326,7 +14416,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.082975384926, 5.219225109936, 5.346125085097, 5.475750264166, HgCl C 5.680600210104, 5.838549837455, 5.938824775459, 6.000000000000, HgCl D 11*0.0D+00/ HgCl - DATA K_HgCl/ 40422 + DATA K_HgCl/ 61023 1 6.04350032D-06, 4.97149610D-02, 1.21267520D-01, 3.05338207D-01, HgCl 2 7.56391102D-01, 1.79881049D+00, 2.83366606D+00, 3.81654195D+00, HgCl 3 4.40367423D+00, 4.92960466D+00, 5.77552556D+00, 6.43110993D+00, HgCl @@ -14340,37 +14430,35 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.47950431D+01, 1.52051898D+01, 1.55372405D+01, 1.58395467D+01, HgCl C 1.62635775D+01, 1.65596205D+01, 1.67378340D+01, 1.68436642D+01, HgCl D 11*0.0D+00/ HgCl - DATA TK_TlCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, TlCl - 2 1.050325121963, 1.129150097657, 1.222274823357, 1.328274888481, TlCl - 3 1.402525144862, 1.478649979448, 1.550050173658, 1.625200011948, TlCl - 4 1.769224955739, 1.919000047214, 2.060650313970, 2.204000093213, TlCl - 5 2.440349657970, 2.603199839973, 2.728899732945, 2.847324862976, TlCl - 6 3.056450055712, 3.241500090262, 3.472999943461, 3.593374924933, TlCl - 7 3.697350216742, 3.769800421945, 3.845775139575, 3.915599865716, TlCl - 8 4.009100043067, 4.047949745228, 4.085299996185, 4.135650126525, TlCl - 9 4.187200060209, 4.238824982058, 4.301274991375, 4.345800138982, TlCl - A 4.389600269175, 4.457000359729, 4.515800210038, 4.570724840512, TlCl - B 4.627749646439, 4.704724974092, 4.782425238239, 4.967949839382, TlCl - C 5.172599691865, 5.298674905132, 5.423674911224, 5.636100044264, TlCl - D 5.801524934001, 5.925825048768, 5.970925108565, 6.000000000000, TlCl - E 7*0.0D+00/ TlCl - DATA K_TlCl/ 40422 - 1 -3.86779477D-05, 5.59546573D-02, 1.37702208D-01, 3.46831682D-01, TlCl - 2 8.58356224D-01, 2.03430357D+00, 3.19970739D+00, 4.28756627D+00, TlCl - 3 4.92697905D+00, 5.49649850D+00, 5.96389736D+00, 6.39697881D+00, TlCl - 4 7.09125911D+00, 7.66808130D+00, 8.11075176D+00, 8.47767117D+00, TlCl - 5 8.94364983D+00, 9.19157265D+00, 9.35556650D+00, 9.49389702D+00, TlCl - 6 9.70705330D+00, 9.86717374D+00, 1.00463614D+01, 1.01400433D+01, TlCl - 7 1.02213746D+01, 1.02767290D+01, 1.03349729D+01, 1.03958979D+01, TlCl - 8 1.05152474D+01, 1.05864801D+01, 1.06692855D+01, 1.08024704D+01, TlCl - 9 1.09620207D+01, 1.11448466D+01, 1.14040542D+01, 1.16209299D+01, TlCl - A 1.18611458D+01, 1.22681017D+01, 1.26360032D+01, 1.29726038D+01, TlCl - B 1.33052622D+01, 1.37204895D+01, 1.40991877D+01, 1.48576897D+01, TlCl - C 1.55107944D+01, 1.58452652D+01, 1.61403236D+01, 1.65827568D+01, TlCl - D 1.68924388D+01, 1.71117079D+01, 1.71890930D+01, 1.72384582D+01, TlCl - E 7*0.0D+00/ TlCl - DATA TK_PbCl/ 40422 + DATA TK_TlCl/ 61023 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, TlCl + 2 1.050625071922, 1.129975121007, 1.223874866984, 1.330399942881, TlCl + 3 1.405150171278, 1.481725064791, 1.553049789687, 1.629650105091, TlCl + 4 1.775300098652, 1.925475104532, 2.068175006242, 2.216524894789, TlCl + 5 2.441474891127, 2.612350167937, 2.721974948172, 2.832425438360, TlCl + 6 3.073225100491, 3.259075025937, 3.388975127283, 3.510675113226, TlCl + 7 3.718699978198, 3.792524557338, 3.870174929165, 3.927099849025, TlCl + 8 4.033175168877, 4.094900230345, 4.144650378983, 4.191274848049, TlCl + 9 4.237675167204, 4.303124911594, 4.347074927586, 4.390250314592, TlCl + A 4.457275419540, 4.512824879350, 4.572675187871, 4.629825094216, TlCl + B 4.708575278376, 4.788875155007, 4.978149858097, 5.179625229803, TlCl + C 5.305050303151, 5.428149889951, 5.639700286884, 5.802924859941, TlCl + D 5.926374957967, 5.971150069976, 6.000000000000, 8*0.0D+00/ TlCl + DATA K_TlCl/ 61023 + 1 -3.86779477D-05, 5.64011453D-02, 1.38586452D-01, 3.48987071D-01, TlCl + 2 8.63205802D-01, 2.04562776D+00, 3.21787989D+00, 4.30715491D+00, TlCl + 3 4.94798265D+00, 5.51787984D+00, 5.98227485D+00, 6.42093972D+00, TlCl + 4 7.11723551D+00, 7.69030264D+00, 8.13189774D+00, 8.50636401D+00, TlCl + 5 8.94553435D+00, 9.20420775D+00, 9.34702837D+00, 9.47724850D+00, TlCl + 6 9.72258624D+00, 9.88126799D+00, 9.98208697D+00, 1.00754429D+01, TlCl + 7 1.02377525D+01, 1.02934475D+01, 1.03523094D+01, 1.04005783D+01, TlCl + 8 1.05284979D+01, 1.06418018D+01, 1.07582059D+01, 1.08878486D+01, TlCl + 9 1.10379411D+01, 1.12936734D+01, 1.15005621D+01, 1.17315982D+01, TlCl + A 1.21293350D+01, 1.24727395D+01, 1.28362243D+01, 1.31665370D+01, TlCl + B 1.35874107D+01, 1.39744348D+01, 1.47376379D+01, 1.53729606D+01, TlCl + C 1.57031421D+01, 1.59921609D+01, 1.64313960D+01, 1.67365102D+01, TlCl + D 1.69541639D+01, 1.70309712D+01, 1.70799465D+01, 8*0.0D+00/ TlCl + DATA TK_PbCl/ 61023 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, PbCl 2 1.050125155323, 1.128625082798, 1.221374814150, 1.327099861100, PbCl 3 1.399825090059, 1.473924873667, 1.618049852210, 1.764724863952, PbCl @@ -14384,7 +14472,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.776850001438, 4.953650153243, 5.077850278867, 5.210025053034, PbCl C 5.340425071719, 5.474125197423, 5.681125119891, 5.843900028555, PbCl D 5.940624713126, 6.000000000000, 9*0.0D+00/ PbCl - DATA K_PbCl/ 40422 + DATA K_PbCl/ 61023 1 -2.91951417D-05, 4.94915984D-02, 1.21405568D-01, 3.05664722D-01, PbCl 2 7.56732919D-01, 1.79570509D+00, 2.82899381D+00, 3.79908811D+00, PbCl 3 4.36212783D+00, 4.86389205D+00, 5.67302424D+00, 6.32463040D+00, PbCl @@ -14398,7 +14486,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.32366380D+01, 1.39022893D+01, 1.42835531D+01, 1.46340957D+01, PbCl C 1.49393054D+01, 1.52219387D+01, 1.56179394D+01, 1.59055337D+01, PbCl D 1.60696191D+01, 1.61683963D+01, 9*0.0D+00/ PbCl - DATA TK_AlSe/ 40422 + DATA TK_AlSe/ 61023 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, AlSe 2 1.054399803243, 1.139599866343, 1.238375029123, 1.350424925369, AlSe 3 1.444500166942, 1.538024902299, 1.638824843409, 1.735575150726, AlSe @@ -14411,7 +14499,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.928374959910, 5.049650128175, 5.185100393774, 5.318599925729, AlSe B 5.454475019374, 5.670050063572, 5.837399637468, 5.938099895341, AlSe C 6.000000000000, 14*0.0D+00/ AlSe - DATA K_AlSe/ 40422 + DATA K_AlSe/ 61023 1 -1.40846548D-05, 5.55449154D-02, 1.39404816D-01, 3.51496593D-01, AlSe 2 8.68650009D-01, 2.04712339D+00, 3.18146564D+00, 4.22821383D+00, AlSe 3 4.95233396D+00, 5.56344671D+00, 6.12866114D+00, 6.60224318D+00, AlSe @@ -14424,7 +14512,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.43567053D+01, 1.47061008D+01, 1.50497345D+01, 1.53521014D+01, AlSe B 1.56324194D+01, 1.60375104D+01, 1.63292820D+01, 1.64982878D+01, AlSe C 1.66002822D+01, 14*0.0D+00/ AlSe - DATA TK_SiSe/ 40422 + DATA TK_SiSe/ 61023 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, SiSe 2 1.053349778886, 1.136200031515, 1.242049797725, 1.363649997730, SiSe 3 1.443650145088, 1.526550134962, 1.610375146883, 1.695525197316, SiSe @@ -14438,7 +14526,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.770450369386, 4.965550051773, 5.082100380155, 5.210424979790, SiSe C 5.336824743139, 5.467574764715, 5.678424966550, 5.840800001636, SiSe D 5.939524659710, 6.000000000000, 9*0.0D+00/ SiSe - DATA K_SiSe/ 40422 + DATA K_SiSe/ 61023 1 9.68226827D-05, 5.73734017D-02, 1.43419475D-01, 3.61235686D-01, SiSe 2 8.92568823D-01, 2.09664291D+00, 3.36818678D+00, 4.54185878D+00, SiSe 3 5.18645229D+00, 5.77281770D+00, 6.29874656D+00, 6.77766926D+00, SiSe @@ -14452,7 +14540,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.43102475D+01, 1.49587308D+01, 1.52847075D+01, 1.56039685D+01, SiSe C 1.58870949D+01, 1.61552041D+01, 1.65499914D+01, 1.68324828D+01, SiSe D 1.69979448D+01, 1.70974827D+01, 9*0.0D+00/ SiSe - DATA TK_GeSe/ 40422 + DATA TK_GeSe/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, GeSe 2 1.050775046902, 1.130200125555, 1.225349906637, 1.333024998419, GeSe 3 1.404600187987, 1.477199942995, 1.617724845900, 1.770799994915, GeSe @@ -14465,7 +14553,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 4.765000338797, 4.949399911499, 5.069524773132, 5.203175248972, GeSe B 5.329200059017, 5.459700102656, 5.673224810390, 5.842274753980, GeSe C 5.939899597702, 6.000000000000, 13*0.0D+00/ GeSe - DATA K_GeSe/ 40422 + DATA K_GeSe/ 61023 1 2.39417172D-05, 5.62148968D-02, 1.38478229D-01, 3.48371403D-01, GeSe 2 8.61892873D-01, 2.03985716D+00, 3.22070798D+00, 4.31287288D+00, GeSe 3 4.92279530D+00, 5.46349728D+00, 6.33031459D+00, 7.06996316D+00, GeSe @@ -14478,39 +14566,39 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) A 1.45902848D+01, 1.52396511D+01, 1.55948079D+01, 1.59422240D+01, GeSe B 1.62342144D+01, 1.65090594D+01, 1.69161846D+01, 1.72133037D+01, GeSe C 1.73780105D+01, 1.74774884D+01, 13*0.0D+00/ GeSe - DATA TK_KBr/ 40422 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018949958356, KBr - 2 1.048400140496, 1.124199992612, 1.213700122697, 1.316200089640, KBr - 3 1.386200018644, 1.457799983244, 1.597624838045, 1.741549816927, KBr - 4 1.885000236908, 2.014725279993, 2.149649679248, 2.291774656722, KBr - 5 2.432424890981, 2.589425033107, 2.735349713752, 2.926149999942, KBr - 6 3.103949706684, 3.233474900831, 3.373900186531, 3.484949665749, KBr - 7 3.566324852181, 3.650399709400, 3.710974878239, 3.769000245955, KBr - 8 3.818174988809, 3.858324941640, 3.895250420714, 3.986825057342, KBr - 9 4.029249860577, 4.073075134708, 4.120950074701, 4.163575198572, KBr - A 4.252174626765, 4.288475204050, 4.326250070237, 4.369599942939, KBr - B 4.422824722410, 4.471774973273, 4.541074785609, 4.614124925421, KBr - C 4.679425182829, 4.742750257353, 4.888650054543, 4.993450133225, KBr - D 5.099425249404, 5.220150251395, 5.345325217737, 5.559350277538, KBr - E 5.749775028477, 5.902175098042, 5.961874723918, 6.000000000000, KBr + DATA TK_KBr/ 61023 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, KBr + 2 1.048500142726, 1.124449997905, 1.214125126986, 1.316800100597, KBr + 3 1.387074871326, 1.458975006197, 1.599299875613, 1.743449860031, KBr + 4 1.887449804763, 2.020650351029, 2.162750348854, 2.297799730495, KBr + 5 2.433200026628, 2.595425202016, 2.751199795097, 2.933075017266, KBr + 6 3.103774735781, 3.235549767337, 3.375374949406, 3.484999657098, KBr + 7 3.566174819801, 3.650424714877, 3.712574648623, 3.768775196458, KBr + 8 3.817275054918, 3.857875016103, 3.895625354910, 3.986700029356, KBr + 9 4.029174873097, 4.073000148032, 4.120900063991, 4.163550202700, KBr + A 4.252174626765, 4.288450208359, 4.326175054262, 4.369000049181, KBr + B 4.423399843783, 4.472899931197, 4.542849605668, 4.616625119083, KBr + C 4.681750010369, 4.745124905213, 4.887524811981, 4.995574999157, KBr + D 5.107675044281, 5.231274809518, 5.358624877245, 5.562375018474, KBr + E 5.757374722236, 5.904499818545, 5.962874696662, 6.000000000000, KBr F 3*0.0D+00/ KBr - DATA K_KBr/ 40422 - 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.27836915D-01, KBr - 2 8.12137905D-01, 1.93045137D+00, 3.04581636D+00, 4.10083838D+00, KBr - 3 4.70984579D+00, 5.25523258D+00, 6.13744726D+00, 6.85130566D+00, KBr - 4 7.41744836D+00, 7.83253471D+00, 8.18561355D+00, 8.48699275D+00, KBr - 5 8.72823118D+00, 8.94546574D+00, 9.10975362D+00, 9.28438617D+00, KBr - 6 9.41849130D+00, 9.50476933D+00, 9.58958105D+00, 9.64989712D+00, KBr - 7 9.69188802D+00, 9.73993691D+00, 9.78710777D+00, 9.85555464D+00, KBr - 8 9.94267296D+00, 1.00386289D+01, 1.01467128D+01, 1.04751399D+01, KBr - 9 1.06423087D+01, 1.08174239D+01, 1.10090209D+01, 1.11808351D+01, KBr - A 1.15606943D+01, 1.17349177D+01, 1.19317022D+01, 1.21757551D+01, KBr - B 1.24933195D+01, 1.27908673D+01, 1.32022689D+01, 1.36088285D+01, KBr - C 1.39438772D+01, 1.42434804D+01, 1.48509989D+01, 1.52299387D+01, KBr - D 1.55754377D+01, 1.59315164D+01, 1.62656048D+01, 1.67701518D+01, KBr - E 1.71649982D+01, 1.74545177D+01, 1.75629915D+01, 1.76310382D+01, KBr + DATA K_KBr/ 61023 + 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.28260841D-01, KBr + 2 8.13732150D-01, 1.93385820D+00, 3.05064720D+00, 4.10641287D+00, KBr + 3 4.71695720D+00, 5.26359751D+00, 6.14677097D+00, 6.85966243D+00, KBr + 4 7.42607003D+00, 7.84960802D+00, 8.21619182D+00, 8.49839417D+00, KBr + 5 8.72942722D+00, 8.95286408D+00, 9.12581532D+00, 9.29004672D+00, KBr + 6 9.41836919D+00, 9.50608872D+00, 9.59042093D+00, 9.64992312D+00, KBr + 7 9.69180957D+00, 9.73995327D+00, 9.78862063D+00, 9.85522537D+00, KBr + 8 9.94078704D+00, 1.00374257D+01, 1.01478998D+01, 1.04746547D+01, KBr + 9 1.06420102D+01, 1.08171239D+01, 1.10088205D+01, 1.11807334D+01, KBr + A 1.15606941D+01, 1.17347923D+01, 1.19312945D+01, 1.21722627D+01, KBr + B 1.24967959D+01, 1.27976438D+01, 1.32123973D+01, 1.36217983D+01, KBr + C 1.39544887D+01, 1.42526257D+01, 1.48412298D+01, 1.52265419D+01, KBr + D 1.55830496D+01, 1.59354931D+01, 1.62627349D+01, 1.67273183D+01, KBr + E 1.71214049D+01, 1.73953588D+01, 1.74997887D+01, 1.75651374D+01, KBr F 3*0.0D+00/ KBr - DATA TK_SiTe/ 40422 + DATA TK_SiTe/ 61023 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, SiTe 2 1.052424771679, 1.133850204757, 1.237900110214, 1.356975079256, SiTe 3 1.435424945991, 1.511674959826, 1.602374950974, 1.686299956600, SiTe @@ -14524,7 +14612,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 5.055225275746, 5.187749968236, 5.315649710809, 5.448150124743, SiTe C 5.666274737077, 5.837999724230, 5.938224874671, 6.000000000000, SiTe D 11*0.0D+00/ SiTe - DATA K_SiTe/ 40422 + DATA K_SiTe/ 61023 1 2.40415347D-05, 5.41815269D-02, 1.35150774D-01, 3.40741385D-01, SiTe 2 8.43147781D-01, 1.98421111D+00, 3.19438367D+00, 4.31286248D+00, SiTe 3 4.93077230D+00, 5.46158494D+00, 6.02205454D+00, 6.48574489D+00, SiTe @@ -14538,7 +14626,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.51851659D+01, 1.55184828D+01, 1.58068604D+01, 1.60798948D+01, SiTe C 1.64894414D+01, 1.67883081D+01, 1.69561958D+01, 1.70578249D+01, SiTe D 11*0.0D+00/ SiTe - DATA TK_GeTe/ 40422 + DATA TK_GeTe/ 61023 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GeTe 2 1.050825038562, 1.130375128914, 1.225474908723, 1.333100000379, GeTe 3 1.405100179619, 1.478624978801, 1.622899945125, 1.776925135160, GeTe @@ -14552,7 +14640,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 4.942225056980, 5.060450352736, 5.195649841565, 5.323175120815, GeTe C 5.455450023231, 5.670774942459, 5.841674854721, 5.939624643175, GeTe D 6.000000000000, 10*0.0D+00/ GeTe - DATA K_GeTe/ 40422 + DATA K_GeTe/ 61023 1 -1.03150888D-04, 5.58199264D-02, 1.37691385D-01, 3.47013376D-01, GeTe 2 8.58476575D-01, 2.03250632D+00, 3.20697702D+00, 4.29357698D+00, GeTe 3 4.90416280D+00, 5.44852691D+00, 6.33004580D+00, 7.06488382D+00, GeTe @@ -14566,37 +14654,37 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) B 1.50339605D+01, 1.53829730D+01, 1.57343837D+01, 1.60296637D+01, GeTe C 1.63079146D+01, 1.67178655D+01, 1.70177876D+01, 1.71828162D+01, GeTe D 1.72826290D+01, 10*0.0D+00/ GeTe - DATA TK_KI/ 40422 - 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018924957970, KI - 2 1.048350139381, 1.124099990495, 1.213500120679, 1.315975085532, KI - 3 1.386724930253, 1.459200010592, 1.599199873370, 1.742524839848, KI - 4 1.886250016426, 2.026499942113, 2.178575003997, 2.329025086316, KI - 5 2.490649919634, 2.644025258840, 2.806400067149, 2.954100079178, KI - 6 3.111574991106, 3.316249841133, 3.402600148362, 3.488624986011, KI - 7 3.570624822112, 3.651900038034, 3.712724680983, 3.768825207457, KI - 8 3.817075013788, 3.857750036787, 3.896125267172, 3.970425198257, KI - 9 4.005799970586, 4.042449535315, 4.081900329247, 4.116625110997, KI - A 4.191424879068, 4.223500053362, 4.257174762512, 4.308625116931, KI - B 4.354574628038, 4.400424704961, 4.462549638286, 4.530249785106, KI - C 4.607725053621, 4.687075084087, 4.843574962993, 4.951700166000, KI - D 5.064549656339, 5.189624652925, 5.321450010307, 5.532750220269, KI - E 5.722849910176, 5.893000032011, 5.958125361163, 6.000000000000, KI + DATA TK_KI/ 61023 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, KI + 2 1.048475142168, 1.124424997376, 1.214075126481, 1.316800100597, KI + 3 1.387774805910, 1.460675046566, 1.601099918946, 1.745049894993, KI + 4 1.889349845644, 2.028549979566, 2.181400071580, 2.331250198624, KI + 5 2.492425294339, 2.644900446245, 2.807174942420, 2.954325040872, KI + 6 3.111249922226, 3.316049799870, 3.402350133060, 3.488350031877, KI + 7 3.570199729925, 3.651775010648, 3.714400042343, 3.768475130462, KI + 8 3.815924777291, 3.856824936800, 3.895800324202, 3.970525181178, KI + 9 4.006149913908, 4.043124662888, 4.082725416831, 4.117625269184, KI + A 4.191749946276, 4.224600289426, 4.258950001197, 4.310425334327, KI + B 4.356199797736, 4.401850021116, 4.464024955622, 4.531675100437, KI + C 4.609174804143, 4.688449852688, 4.843900031707, 4.955099962529, KI + D 5.072600213063, 5.198425077770, 5.335974883936, 5.535724992267, KI + E 5.731874933401, 5.895425376804, 5.959175185084, 6.000000000000, KI F 3*0.0D+00/ KI - DATA K_KI/ 40422 - 1 1.33741914D-05, 5.33825563D-02, 1.29335524D-01, 3.25681616D-01, KI - 2 8.07064002D-01, 1.91900002D+00, 3.02777939D+00, 4.07776531D+00, KI - 3 4.69018024D+00, 5.23867858D+00, 6.11551631D+00, 6.82061748D+00, KI - 4 7.38114533D+00, 7.81821347D+00, 8.19509603D+00, 8.48981012D+00, KI - 5 8.74020166D+00, 8.93017478D+00, 9.09390497D+00, 9.21771171D+00, KI - 6 9.32920698D+00, 9.44797410D+00, 9.49017529D+00, 9.52855688D+00, KI - 7 9.56422525D+00, 9.60543625D+00, 9.64983697D+00, 9.71372071D+00, KI - 8 9.79687430D+00, 9.89221643D+00, 1.00035005D+01, 1.02646948D+01, KI - 9 1.04020945D+01, 1.05488745D+01, 1.07103089D+01, 1.08558218D+01, KI - A 1.11909139D+01, 1.13494589D+01, 1.15280646D+01, 1.18234424D+01, KI - B 1.21028464D+01, 1.23861646D+01, 1.27624343D+01, 1.31492929D+01, KI - C 1.35547097D+01, 1.39286895D+01, 1.45622526D+01, 1.49378721D+01, KI - D 1.52904311D+01, 1.56444857D+01, 1.59836424D+01, 1.64682682D+01, KI - E 1.68558573D+01, 1.71743463D+01, 1.72908030D+01, 1.73643596D+01, KI + DATA K_KI/ 61023 + 1 1.33741914D-05, 5.33825563D-02, 1.29767567D-01, 3.26525017D-01, KI + 2 8.09046515D-01, 1.92340665D+00, 3.03428402D+00, 4.08539466D+00, KI + 3 4.69866417D+00, 5.24910100D+00, 6.12600893D+00, 6.83161572D+00, KI + 4 7.39188416D+00, 7.82391467D+00, 8.20128421D+00, 8.49368026D+00, KI + 5 8.74263892D+00, 8.93115035D+00, 9.09461099D+00, 9.21788502D+00, KI + 6 9.32899590D+00, 9.44787122D+00, 9.49005910D+00, 9.52843797D+00, KI + 7 9.56403401D+00, 9.60536157D+00, 9.65135561D+00, 9.71322454D+00, KI + 8 9.79452579D+00, 9.88978199D+00, 1.00024775D+01, 1.02650655D+01, KI + 9 1.04034518D+01, 1.05515378D+01, 1.07135393D+01, 1.08596848D+01, KI + A 1.11909724D+01, 1.13527088D+01, 1.15342492D+01, 1.18285100D+01, KI + B 1.21053188D+01, 1.23857097D+01, 1.27600372D+01, 1.31443895D+01, KI + C 1.35476372D+01, 1.39189760D+01, 1.45431356D+01, 1.49234698D+01, KI + D 1.52811742D+01, 1.56254752D+01, 1.59658058D+01, 1.64078843D+01, KI + E 1.67968093D+01, 1.70964176D+01, 1.72085715D+01, 1.72792559D+01, KI F 3*0.0D+00/ KI C C Length of idividual temperature grids @@ -14620,24 +14708,24 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) * 29, 25, 25, 29, 31, 28, 25, 32, 27, 31, 31, 22, 23, 29, 27, 31, * 30, 24, 25, 31, 28, 29, 31, 26, 30, 28, 27, 31, 26, 28, 26, 32, * 28, 25, 27, 30, 27/ - DATA MTK/ 46, 52, 47, 52, 52, 52, 50, 56, 52, 50, 51, 52, 50, 56, - * 54, 50, 46, 52, 50, 49, 57, 50, 42, 59, 46, 51, 55, 53, 50, 49, - * 45, 45, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, - * 54, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, - * 52, 55, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 51, 49, + DATA MTK/ 46, 52, 46, 52, 52, 52, 50, 54, 52, 50, 51, 52, 50, 56, + * 52, 50, 46, 52, 50, 49, 56, 50, 42, 59, 46, 51, 55, 53, 50, 49, + * 54, 48, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, + * 55, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, + * 52, 54, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 55, 49, * 49, 49, 48, 50, 51, 49, 43, 49, 51, 47, 48, 53, 50, 47, 49, 47, - * 51, 49, 49, 51, 50, 46, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, - * 44, 45, 49, 54, 47, 43, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, - * 48, 50, 55, 48, 55, 51, 49, 50, 56, 57, 54, 49, 48, 50, 52, 55, + * 51, 49, 49, 52, 51, 51, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, + * 44, 45, 49, 54, 49, 48, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, + * 48, 50, 55, 48, 55, 51, 47, 50, 55, 57, 54, 49, 48, 50, 52, 56, * 58, 50, 50, 48, 53, 54, 52, 51, 49, 51, 51, 51, 48, 52, 56, 54, - * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 54, 48, 46, 53, 51, - * 51, 49, 51, 47, 47, 50, 48, 50, 46, 44, 58, 51, 49, 56, 54, 53, + * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 52, 48, 46, 53, 51, + * 51, 49, 51, 47, 47, 50, 48, 50, 46, 53, 58, 51, 49, 54, 54, 53, * 54, 49, 50, 52, 54, 50, 55, 47, 52, 51, 54, 53, 50, 48, 49, 54, - * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 53, - * 56, 51, 48, 50, 50, 49, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, - * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 48, 54, 53, 52, + * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 51, + * 56, 51, 48, 50, 50, 47, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, + * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 49, 54, 53, 52, * 51, 51, 56, 53, 51, 52, 47, 50, 50, 55, 50, 50, 48, 56, 57, 54, - * 53, 50, 48, 51, 51, 49, 54, 56, 52, 56, 52, 48, 52, 50, 45, 50, + * 53, 49, 48, 52, 51, 49, 53, 56, 52, 56, 52, 48, 51, 50, 45, 50, * 46, 56, 48, 49, 56/ C DATA FIRST/.TRUE./ @@ -14662,7 +14750,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) ISPEC=II IF(SPLIST(II).EQ.SPNAME) THEN C -C The species is in Barklem's list. +C The species is in the Barklem's list. C Find the braketing temperatures for the partition functions. C KHI=MTQ(ISPEC) @@ -14704,6 +14792,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C dynes/cm^2 as required by the EOS. C K_spln=K_spln+1.D0 + D0=Q(MTQ(ISPEC)+1,ISPEC) BARKLEM=.TRUE. RETURN ENDIF @@ -14748,7 +14837,7 @@ SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) C 15-dec-2007: Second version includes the same 7 negative ions tabulated C vs alog10(T) on adaptive grid similar to molecular species. C -C 4-apr-2022: Subroutine data modified and the subroutine text generated +C 6-oct-2023: Subroutine data modified and the subroutine text generated C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 C C Outputs: @@ -14805,66 +14894,66 @@ SUBROUTINE NEGION(ANUM,TEMP,PARTN,IT,Q_atom,POTION,BARKLEM) C C Tables of log10(T) and log10(Q) C - DATA TQ_Hm/ 40422 + DATA TQ_Hm/ 61023 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Hm - DATA Q_Hm/ 40422 + DATA Q_Hm/ 61023 1 0.00000000D+00, 0.00000000D+00, 7.54199982D-01, 19*0.0D+00/ Hm - DATA TQ_Cm/ 40422 + DATA TQ_Cm/ 61023 1 1.000000000000, 2.416874627062, 2.791149778130, 3.038975141373, Cm 2 3.158025171665, 3.274274746675, 3.383299874656, 3.486299925701, Cm 3 3.619824926547, 3.754024902956, 3.964224990789, 4.069674763177, Cm 4 4.181175106673, 4.400324682775, 4.626649724372, 4.915449889803, Cm 5 5.245800050579, 5.563824771248, 5.878949886791, 6.000000000000, Cm 6 1*0.0D+00/ Cm - DATA Q_Cm/ 40422 + DATA Q_Cm/ 61023 1 6.02059991D-01, 6.02059991D-01, 6.02059991D-01, 6.02062335D-01, Cm 2 6.02113487D-01, 6.02609063D-01, 6.05012064D-01, 6.12243339D-01, Cm 3 6.36043717D-01, 6.82067347D-01, 7.86982541D-01, 8.42947033D-01, Cm 4 8.97901952D-01, 9.85345594D-01, 1.04681198D+00, 1.09370750D+00, Cm 5 1.12128554D+00, 1.13410960D+00, 1.14029378D+00, 1.14171007D+00, Cm 6 1.26199996D+00, 1*0.0D+00/ Cm - DATA TQ_Om/ 40422 + DATA TQ_Om/ 61023 1 1.000000000000, 1.460200032249, 1.645574995030, 1.938100021677, Om 2 2.132024769019, 2.405074736697, 2.656550056702, 2.974050181765, Om 3 3.348650106995, 3.936250229165, 4.531475056180, 5.275099654645, Om 4 6.000000000000, 8*0.0D+00/ Om - DATA Q_Om/ 40422 + DATA Q_Om/ 61023 1 6.02059991D-01, 6.02091786D-01, 6.02742673D-01, 6.13415961D-01, Om 2 6.34000770D-01, 6.75228427D-01, 7.10996329D-01, 7.42418439D-01, Om 3 7.62247424D-01, 7.73922162D-01, 7.77069282D-01, 7.77955601D-01, Om 4 7.78114375D-01, 1.46000004D+00, 8*0.0D+00/ Om - DATA TQ_Fm/ 40422 + DATA TQ_Fm/ 61023 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Fm - DATA Q_Fm/ 40422 + DATA Q_Fm/ 61023 1 0.00000000D+00, 0.00000000D+00, 3.40109992D+00, 19*0.0D+00/ Fm - DATA TQ_Sim/ 40422 + DATA TQ_Sim/ 61023 1 1.000000000000, 2.339650089370, 2.695949894172, 2.928099901407, Sim 2 3.041149789843, 3.152850102995, 3.259375089017, 3.354974532305, Sim 3 3.491950195057, 3.627224617358, 3.840275098228, 3.946174932143, Sim 4 4.058375062902, 4.172299689482, 4.287000266369, 4.525224680157, Sim 5 4.839650096266, 5.198525060785, 5.511349981834, 5.838599847749, Sim 6 6.000000000000/ Sim - DATA Q_Sim/ 40422 + DATA Q_Sim/ 61023 1 6.02059991D-01, 6.02059991D-01, 6.02059993D-01, 6.02068129D-01, Sim 2 6.02181964D-01, 6.03026074D-01, 6.06569093D-01, 6.15584781D-01, Sim 3 6.47047197D-01, 7.06819970D-01, 8.43625134D-01, 9.15633584D-01, Sim 4 9.86218718D-01, 1.04869231D+00, 1.10135456D+00, 1.18103906D+00, Sim 5 1.24133778D+00, 1.27456368D+00, 1.28808583D+00, 1.29492171D+00, Sim 6 1.29681478D+00, 1.38900006D+00/ Sim - DATA TQ_Sm/ 40422 + DATA TQ_Sm/ 61023 1 1.000000000000, 1.412649905567, 1.714300151826, 2.024699661135, Sm 2 2.330900122616, 2.446274951854, 2.554725240714, 2.867050196088, Sm 3 3.106849941612, 3.404049902373, 3.785074854701, 4.256199930579, Sm 4 4.775974813865, 5.392950024035, 6.000000000000, 6*0.0D+00/ Sm - DATA Q_Sm/ 40422 + DATA Q_Sm/ 61023 1 6.02059991D-01, 6.02059991D-01, 6.02060311D-01, 6.02363777D-01, Sm 2 6.10424418D-01, 6.19710365D-01, 6.32214606D-01, 6.79204387D-01, Sm 3 7.12729786D-01, 7.41947964D-01, 7.62253122D-01, 7.72640084D-01, Sm 4 7.76470996D-01, 7.77744170D-01, 7.78050572D-01, 2.07699990D+00, Sm 5 6*0.0D+00/ Sm - DATA TQ_Clm/ 40422 + DATA TQ_Clm/ 61023 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Clm - DATA Q_Clm/ 40422 + DATA Q_Clm/ 61023 1 0.00000000D+00, 0.00000000D+00, 3.61700010D+00, 19*0.0D+00/ Clm C C Length of idividual temperature grids From 0615dc936865db299be57b5b1763658be3b6a22d Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 16:19:41 +0900 Subject: 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Atomic names are case sensitive, that is the first -C character must be uppercase and for 2 character names the second character -C must be lower case. -C -C Inputs: -C ELEMEN - the names of chemical elements in the periodic table -C SPNAME - the names of the species present in the line lists + continuous -C absorbers -C ION - ionization stage (1 -neutral, 2 - first ion etc.) -C NLINES - the length of the line list, also dimensions of arrays SPNAME, -C ION, SPINDX -C NLIST - if >0 on input, indicates that the default list of species have -C been loaded, otherwise EQLIST loads the default list to SPLIST. -C ELESIZ - Size of all arrays related to atomic list. -C -C Return code 0: OK -C 1: illegal species name -C >1: SPLSIZ is too small -C - integer function eqcount(elemen,spname,ion,nlines,nlist, - * ELESIZ) -c integer function eqcount(elemen,spname,ion,nlines,nlist, -c * environment,ELESIZ) - INCLUDE 'SIZES.EOS' - - integer nlines,nlist,ELESIZ - character*(3) elemen(ELESIZ) - character*2 tmp - character*(SPCHAR) spname(nlines) - character*(SPCHAR) tmplist(SPLSIZ),chname - integer ion(nlines),ionmax,ionmaxx - real a(IONSIZ) -c character*(*) environment - double precision b(IONSIZ) - INCLUDE 'DEFAULT.EOS.current' -c INCLUDE 'DEFAULT.EOS' -C - eqcount=0 - ionmax=0 - ncount=NDEF -c if(environment.eq.'COLD'.or.environment.eq.'cold') then -c do ispec=1,NDEF_cold -c tmplist(ispec)=default_cold(ispec) -c end do -c ionmax=2 -c ncount=NDEF_cold -c else if(environment.eq.'WARM'.or.environment.eq.'warm') then -c do ispec=1,NDEF_warm -c tmplist(ispec)=default_warm(ispec) -c end do -c ncount=NDEF_warm -c else if(environment.eq.'HOT'.or.environment.eq.'hot') then -c do ispec=1,NDEF_hot -c tmplist(ispec)=default_hot(ispec) -c end do -c ncount=NDEF_hot -c else -c do ispec=1,NDEF_cool -c tmplist(ispec)=default_cool(ispec) -c end do -c ncount=NDEF_cool -c end if -C -C Associate each species in SPNAME with an entry in SPLIST. If SPNAME -C contains a new species not in SPLIST, then add that new species at -C the end of SPLIST. -C - if(nlines.gt.0) then - do 6 ilin=1,nlines - call mbuild(spname(ilin),ion(ilin)-1,chname) -c write(*,*) ncount,ilin,ionmax,spname(ilin),chname - do ispec=1,ncount - if(tmplist(ispec).eq.chname) goto 6 - end do -c write(*,*) ncount,ilin,chname,ionmax,spname(ilin),ion(ilin) -c stop -C -C Look for atomic species. Negative ions (e.g. H-) are treated as molecules -C - if((spname(ilin)(2:2).EQ.' '.OR. - * (spname(ilin)(3:3).EQ.' '.AND. - * spname(ilin)(2:2).GE.'a'.AND. - * spname(ilin)(2:2).LE.'z')).AND. - * ion(ilin).GT.0) then - iel=0 - tmp=spname(ilin)(1:2) - do i=1,ELESIZ - if(tmp.eq.elemen(i)(1:2)) then - iel=i - goto 4 - endif - end do - if(iel.lt.1) then - eqcount=1 -c return - write(*,*) 'eqcount: Wrong species: ',spname(ilin) - stop - end if - 4 call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - if(ionmaxx.lt.ion(ilin)) then - write(*,*) ilin,ion(ilin),nlines - write(*,*) 'XSAHA has no partition function for '//chname - stop - endif - tmplist(ncount+1)=elemen(iel)(1:2) - if(ionmaxx.gt.1) then - do i=2,ionmaxx - ncount=ncount+1 - i1=index(tmplist(ncount),' ') - tmplist(ncount+1)=tmplist(ncount)(1:i1-1)//'+' - end do - end if - ncount=ncount+1 - else -C -C Molecules are counted here -C - tmplist(ncount+1)=chname - ncount=ncount+1 - end if - 6 continue - endif -C -C All lines have been processed, add free electrons and return -C - nlist=ncount+1 - eqcount=0 -C - return - end - -C========================================================================= -C EQLIST: Creates the list of species for solving the equation of state by -C merging the default list and species present in the line list. -C -C We assume that only neutral molecules can appear in the line list. -C For atoms, all the ions present in the table of partition functions -C are added to the list. Atomic names are case sensitive, that is the first -C character must be uppercase and for 2 character names the second character -C must be lower case. -C -C Inputs: -C ELEMEN - the names of chemical elements in the periodic table -C SPNAME - the names of the species present in the line lists + continuous -C absorbers -C ION - ionization stage (1 -neutral, 2 - first ion etc.) -C NLINES - the length of the line list, also dimensions of arrays SPNAME, -C ION, SPINDX -C NLIST - if >0 on input, indicates that the default list of species have -C been loaded, otherwise EQLIST loads the default list to SPLIST. -C SPLDIM - maximum length of the compiled lists of species SPLIST (must -C be smaller than SPLSIZ). -C ELESIZ - Size of all arrays related to atomic list. -C -C Outputs: -C SPINDX - index array of size NLINES which upon return holds pointers to -C the complete list of species SPLIST: line L is produced by -C species SPLIST(SPINDEX(L)) -C SPLIST - upon return contains the compiled list of all species (default -C list + species in the line list + continuous absorbers) -C NLIST - the size of the compiled list of species SPLIST -C -C Return code 0: OK -C 1: illegal species name -C 2: SPLDIM is too small) -C 3: Missing ionization stage -C 4: e- is not the last item in the list -C 5: Unreasonable abundances -C -C 2006.12.27 - converted eqlist to a function for compatibility with the SME -C -C - integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, - & nlines,nlist,SPLDIM,ELESIZ) -c integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, -c & nlines,nlist,environment,SPLDIM,ELESIZ) - INCLUDE 'SIZES.EOS' - - integer nlines,nlist,SPLDIM,ELESIZ - character*(SPCHAR) spname(nlines),splist(SPLDIM) - character*(3) elemen(ELESIZ) -c character*(*) environment - character*2 tmp - integer ion(nlines),spindx(nlines),ionmax,ionmaxx - dimension abund(ELESIZ) - real a(IONSIZ) - double precision b(IONSIZ) -C -C SPLIST should contain all the major contributors to the electron pressure, -C and all the molecules which significantly affect atomic partial pressures. -C For each call to EQSTAT, the base set of species at the beginning of SPLIST -C are supplemented by any new species that appear in SPNAME. It is common -C for some of the species in the base set (at the beginning of SPNAME) to be -C duplicated in SPNAME. This allows one to get ZETA for these species and is -C not a problem. -C - integer splmax - character*(SPCHAR) chname - INCLUDE 'DEFAULT.EOS.current' -c INCLUDE 'DEFAULT.EOS' -C -C Determine maximum allowed number of species, based on sizes of arrays -C defined locally (using SPLSIZ) and passed by argument (using spldim). -C - splmax=min(SPLSIZ,SPLDIM) -C -C Load base set of species (SPLIST) with default set of species (DEFAULT), -C if passed value of NLIST is 0. Be sure to include "e-" at the end of -C SPLIST. -C - idef=0 - ionmax=0 - if(nlist.eq.0) then -C -C Copy the default list and check if we have enough space first -C - do jdef=1,NDEF - splist(jdef)=default(jdef) - end do - nlist=NDEF -cC -cC Copy the default list and check if we have enough space first -cC -c if(environment.eq.'COLD'.or.environment.eq.'cold') then -c do jdef=1,NDEF_cold -c splist(jdef)=default_cold(jdef) -c end do -c ionmax=2 -c nlist=NDEF_cold+idef -c else if(environment.eq.'WARM'.or.environment.eq.'warm') then -c do jdef=1,NDEF_warm -c splist(jdef)=default_warm(jdef) -c end do -c nlist=NDEF_warm+idef -c else if(environment.eq.'HOT'.or.environment.eq.'hot') then -c do jdef=1,NDEF_hot -c splist(jdef)=default_hot(jdef) -c end do -c nlist=NDEF_hot+idef -c else -c do jdef=1,NDEF_cool -c splist(jdef)=default_cool(jdef) -c end do -c nlist=NDEF_cool -c end if - idef=nlist - if(nlist.ge.splmax) goto 900 -C -C nlines set to -1 indicates that we need to get partial pressures for all atoms -C This mode is meant for use within VALD -C - if(nlines.eq.-1) then -c -c Add all atoms first (the call to XSAHA is dummy, -C just to get the number of ions available in the table) -c - do iel=1,ELESIZ - call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - idef=idef+1 - if(idef.gt.splmax) goto 900 - splist(idef)=elemen(iel)(1:2) - if(ionmaxx.gt.1) then - do i=2,ionmaxx - idef=idef+1 - if(idef.gt.splmax) goto 900 - splist(idef)=splist(idef-1) - isp=index(splist(idef),' ') - if(isp.le.0) then - write(*,*) 'eqlist: Insufficient length of splist ', - * 'elements to store ion',elemen(iel)(1:2),i, - * idef,SPCHAR - eqlist=2 - return - endif - splist(idef)(isp:isp)='+' - end do - end if - end do - nlist=idef - endif - endif -C -C Check that abundances are sensible. -C - absum=0.0 - do ielem=1,ELESIZ - if(abund(ielem).lt.0.0.or.abund(ielem).gt.1.0) then - write(*,40) ielem,abund(ielem) - 40 format('eqlist: bad abundance for element',i3,':',1pe13.4) - write(*,*) (abund(ispec),ispec=1,99) -c stop - eqlist=5 - return - endif - absum=absum+abund(ielem) - end do -c do ielem=1,ELESIZ -c abund(ielem)=abund(ielem)/absum -c end do -c if(abs(absum-1.0).gt.1.0e-3) then -c write(*,70) absum -c 70 format('eqlist: warning! abundances are not normalized:' -c & ,1pe13.5) -c endif - -C -C Associate each species in SPNAME with an entry in SPLIST. If SPNAME -C contains a new species not in SPLIST, then add that new species at -C the end of SPLIST. -C - do ispec=nlist+1,splmax - splist(ispec)=' ' - end do - inew=nlist+1 - if(nlines.gt.0) then - do 150 ilin=1,nlines - call mbuild(spname(ilin),ion(ilin)-1,chname) - do ispec=1,nlist - if(splist(ispec).eq.chname) then - spindx(ilin)=ispec - goto 150 - endif - end do -C -C Look for atomic species. Negative ions (e.g. H-) are treated as molecules -C - if((spname(ilin)(2:2).EQ.' '.OR. - * (spname(ilin)(3:3).EQ.' '.AND. - * spname(ilin)(2:2).GE.'a'.AND. - * spname(ilin)(2:2).LE.'z')).AND. - * ion(ilin).GT.0) then - iel=0 - tmp=spname(ilin)(1:2) - do i=1,ELESIZ - if(tmp.eq.elemen(i)(1:2)) iel=i - end do - if(iel.lt.1) then -c write(*,*) 'eqlist: Wrong species: "'//spname(ilin)//'"' -c stop - eqlist=1 - return - end if - call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - if(ionmaxx.lt.ion(ilin)) then - write(*,*) 'XSAHA has no partition function for '//chname - stop - endif -C -C Make sure that neutral atoms are included as well as all -C the intermediate ions -C - do ii=0,ionmaxx-1 - if(inew.gt.splmax) goto 900 - call mbuild(spname(ilin),ii,chname) - splist(inew)=chname - if(ii.eq.ion(ilin)-1) spindx(ilin)=inew - inew=inew+1 - end do - else -c write(*,*) 'Molecule: '//chname,inew - if(inew.gt.splmax) goto 900 - splist(inew)=chname - spindx(ilin)=inew - inew=inew+1 - end if - nlist=inew-1 - 150 continue - endif -C -C Make sure free electrons are the last species in the list. -C - do ispec=1,nlist-1 - if(splist(ispec).eq.'e-') then -c write(*,*) 'eqlist: "e-" may only occur at the end of the' -c & // ' species list (SPLIST).' -c stop - eqlist=4 - return - endif - end do - if(splist(nlist).ne.'e-') then - nlist=nlist+1 - if(nlist.gt.splmax) goto 900 - splist(nlist)='e-' - endif -C -C Make sure neutral hydrogen and neutral helium are in SPLIST. These -C species are needed for H1FRCT and HE1FRCT. Remember the locations -C of these species in SPLIST for later use. Code is optimized for -C the case where H and He both occur early in SPLIST list. -C -c ih1=-1 -c do 200 ispec=1,nlist -c if(splist(ispec).eq.'H') then -c ih1=ispec -c goto 210 -c endif -c 200 continue -c write(*,*) 'eqlist: "H" must be in species list (SPLIST)' -c stop -c 210 ihe1=-1 -c do 220 ispec=1,nlist -c if(splist(ispec).eq.'He') then -c ihe1=ispec -c goto 230 -c endif -c 220 continue -c write(*,*) 'eqlist: "He" must be in species list (SPLIST)' -c stop -c 230 continue -C -C Sort the list -C - call sort2(nlist,splist,nlines,spindx,elemen,ELESIZ) -c do 250 ispec=1,nlist -c 250 write(*,*) ispec,' "',splist(ispec),'"' -c stop -C - eqlist=0 - return -C -C Error handlers. -C - 900 continue -c write(*,905) spldim,splsiz -c 905 format('eqlist: species list (SPLIST) not long enough:',2i5) -c stop - eqlist=2 -c - return - end - -c -C========================================================================= -C EQSTAT: Determine thermodynamic quantities required for spectroscopy. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C PTOTAL [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, -C which is to be used in calculating ionization equilibrium. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom -C or molecule. The first letter of each atom name must be uppercase. The -C second letter of each atom name, if present, must be lowercase. Each -C atom name may optionally be followed by a multiplicity number between -C 1 and 4. If no multiplicity number is given for a particular atom, then -C its multiplicity is assumed to be 1. All atomic and molecular species -C in SPNAME must be neutral, with the charge state specified separately -C in the ION input argument. -C ION [integer array(NLINES)] Charge state for each of the atomic and -C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. -C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. -C NLINES [integer] Number of valid entries in SPNAME and ION. From an -C external perspective, each entry in SPNAME and ION will correspond to -C a single spectral line, so some specie/charge combinations may appear -C more than once, while others may not appear at all. -C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which -C contain information for each species. The maximum allowed number of -C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter -C defined in the file SIZES.SYN and used to dimension the local arrays -C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. Ideally, -C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to -C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. -C However, SPLDIM is passed separately to allow for error checking in -C the cases when this is not done (e.g. when called from IDL). -C MODE [integer] Determines the content of the content of the the output -C array xfract: -C 0 - number densities/partition functions -C 1 - number densities -C 2 - partial pressures -C 3 - number density of free electrons produced by each species -C others - the same as 0 -C 10+ - the same as above but electron density is assumed to be known -C precisely so the input value is used instead of solving for -C Pelec -C -C Input/Output: -C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, -C then SPLIST must contain the base set of species that must be included -C in the molecular equilibrium calculation, regardless of which species -C are represented by lines in SPNAME. Until the code is cleaned up, the -C species list in SPLIST must include "e-" after the NLIST element. -C If NLIST is zero upon entry, then SPLIST is loaded with the base set -C of species coded into EQSTAT below (in the variable DEFAULT). Again, -C an "e-" is appended after the base set. -C Regardless of the whether SPLIST is valid upon entry or needs to be -C loaded with the defaults, species that are in the lines list SPNAME, -C but are not in the base set of species will be inserted into SPLIST -C after the "e-" entry. Currently, the extended list is not used, but -C in the future, we may solve for the equilibrium of all species in the -C extended SPLIST. -C NLIST [integer] If nonzero upon entry, NLIST is the number of species -C in the base set of species passed in SPLIST (including the mandatory -C "e-" at the beginning of the list). If NLIST is zero upon entry, this -C indicates that the default base set of species coded in EQSTAT should -C be used. Upon exit, NLIST is set to the number of species in SPLIST, -C which contains the base set plus any additional species that occur -C in the line list. -C -C Outputs: -C SPINDX [integer array(NLINES)] Species index assigned to each line in -C the input line list (specified by the input arguments SPNAME and ION). -C The species index is used to reconstruct the species name (in SPLIST) -C or other values (e.g in XFRACT) computed for each line in the input line -C list. For example, ZETA(SPINDX(370)) contains the zeta value for the -C line corresponding to SPNAME(370) and ION(370). -C XFRACT [real array(SPLDIM)] The physical meaning and units depend on the -C value of MODE. These values are given for all atomic or molecular -C species in the same order as in splist. -C PFUNC [real array(SPLDIM)] Partition functions for all species in the -C same order as species are listed in splist. -C POTI [real array(SPLDIM)] ionization potential in eV for the -C corresponding species. -C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the -C corresponding species. -cC H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, -cC used in computing damping constants (and continuous opacities?). -cC HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, -cC used in computing damping constants (and continuous opacities?). -C XNe [real scalar] number density of free electrons per cm^3 as -C computed by the EQSTAT. For MODE>=10 XNe is simply the input Pelec/kT. -C XNa [real scalar] number density of all particles except for free -C electrons per cm^3 as computed by the EQSTAT. -C RHO [real scalar] density in g/cm^3 as computed by the EQSTAT. -C - subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, - & ELESIZ,spindx,splist,xfract,pfunc,poti,atwght, - & nlines,nlist,xne,xna,rho,niter) - IMPLICIT NONE - INCLUDE 'SIZES.EOS' - - integer mode,ELESIZ,niter - integer nlines,nlist - real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho - real Pg_old,Pe_old - character*(SPCHAR) splist(nlist) - character*(3) elemen(ELESIZ) - integer spindx(nlines) - real xfract(nlist),pfunc(nlist),poti(nlist),atwght(nlist) - real abund(ELESIZ),amass(ELESIZ) - logical FAILED,BARKLEM - - integer Anum(4),Natm(4),maxion,Nelm,nchg,Ntotal - real xnpf(SPLSIZ),tol,tol1,xtotal - real potion(IONSIZ),wtmol - double precision awt(SPLSIZ-1),fract(IONSIZ),ratiom,part,pion - integer icharge,iter,ispec,iel,mmode - - INTEGER MAXITER - REAL kBol - DOUBLE PRECISION PSI,X,amu,dummy1,dummy2 - PARAMETER (kBol=1.38065E-16,amu=1.66053886D-24,MAXITER=5000) -C -C Call equation of state solver. -C -c open(87,file='dumpb.dat',form='unformatted',status='old') -c read(87) temp,Pgas,Pelec,abund,elemen,amass, -c & mmode,spindx(nlines),splist,nlines,nlist -c close(87) - TOL=1.E-6 - TOL1=1.E-3 - Pgas=Pg - Pelec=Pe - PSI=2.d0/(1.d0+SQRT(5.d0)) - do ispec=1,nlist - xnpf(ispec)=-1. - pfunc(ispec)=1. - end do - Tk=temp*kBol - mmode=mod(mode,10) - - if(temp.gt.12000.) then -C -C Hot gas: assume no molecules and use Saha equation -C - niter=1 - if(mode.lt.10) then -C -C Get the number of free electrons, atomic number density and -C mean molecular weight self consistently -C - call Nelect(temp,Pgas,abund,amass,ELESIZ, - * xna,xne,wtmol) - Pelec=xne*Tk - else -C -C MODE is larger than 10. Assume the electron pressure to be given. -C Compute mean molecular weight and atom/electron number density -C - X=0.D0 - do iel=1,ELESIZ - X=X+abund(iel)*amass(iel) - end do - wtmol=X*amu - xne=Pelec/Tk - xna=Pgas/Tk-xne - endif -C -C Density is simple -C - rho=xna*wtmol - do 2 ispec=1,nlist-1 - CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) - icharge=Nchg+1 - if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then -C -C Get the number of ionization stages available in XSAHA -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) -C -C Get the partition function for a given species -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) - pfunc(ispec)=fract(icharge) -C -C Atom. Parser returns atomic number in Anum(1) -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.2) then -C -C MODE=2, Return partial pressures -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.3) then -C -C MODE=3, Return number of free electrons produced -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1))* - * Nchg - poti(ispec)=potion(icharge) - else -C -C Any other MODE: Return number densities / partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - endif - atwght(ispec)=amass(Anum(1)) - else -c else if(Nchg.ge.0) then -C -C Ignore molecules -C -c Ntotal=0 -c ratiom=0.d0 -c dummy1=1.d0 -c dummy2=1.d0 -c do iel=1,Nelm -c Ntotal=Ntotal+Natm(iel) -c awt(ispec)=awt(ispec)+Natm(iel)*amass(Anum(iel)) -c ratiom=ratiom+Natm(iel)*log10(amass(Anum(iel))) -c enddo -c CALL MOLCON(splist(ispec),temp,Ntotal,ratiom,dummy1, -c & dummy2,part,pion,BARKLEM) -c poti(ispec)=pion -c atwght(ispec)=awt(ispec) -c pfunc(ispec)=part -c xfract(ispec)=0. - if(poti(ispec).lt.0.) then - poti(ispec)=100. - atwght(ispec)=10. - endif - pfunc(ispec)=1. - xfract(ispec)=1.e-30 - endif -c if(Temp.gt.7950.) then -c write(*,*) ispec,temp,splist(ispec), -c * xfract(ispec)*pfunc(ispec),pfunc(ispec),poti(ispec) -c endif -c xfract(1)=7.841741E17 -c xfract(3)=6.737E11 -c pfunc(3)=1. -c xfract(152)=2.66e14 -c pfunc(152)=125.6 -c xfract(153)=6.85d11 -c pfunc(153)=949.2 -c xfract(169)=1.67d8 -c pfunc(169)=15817. - 2 continue -C -C Electrons -C - if(mmode.eq.1) then - xfract(nlist)=xne - else if(mmode.eq.2) then - xfract(nlist)=Pelec - else if(mmode.eq.3) then - xfract(nlist)=1.e-30 - else - xfract(nlist)=xne - endif - else -C -C Cold gas -C - niter=0 -c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode -c write(*,'(10f8.3)') log10(abund) -C -C Initioal guess for Pelec -C - if(mode.lt.10) then - if(temp.gt.4000.) then - Pe_old=Pgas*0.1 - else if(temp.gt.2000.) then - Pe_old=Pgas*0.01 - else - Pe_old=Pgas*0.001 - endif - else -C -C If MODE>=10 just use Pelec that is given -C - Pe_old=Pelec - endif - Pg_old=Pg -c IF(mode.ge.10) then -c if(temp.gt.4000.) then -c xne_old=xnatom*0.1 -c else if(temp.gt.2000.) then -c xne_old=xnatom*0.01 -c else -c xne_old=xnatom*0.001 -c endif -c else -c xne_old=xnelec -c endif -C -C Solve the molecular/ionization equilibrium using partial pressures (GAS) -C when Pelec is not vanishingly small and log of partial pressures (lnGAS) -C otherwise. -C - 3 continue - if(temp.lt.2000.) then - call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - else - call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - endif - niter=niter+iter -C -C Check if we reached the maximum iterations -C - Pelec=xne*Tk - IF(niter.ge.MAXITER) THEN - WRITE(*,*) 'T,Pg,Pgas,Pelec,Pe_in,Pe_out,NITER=', - * Temp,Pg,Pgas,Pe,Pe_old,Pelec,niter,FAILED - IF(niter.gt.MAXITER*20) STOP - END IF -C -C Check for convergence. Repeat iterations in case we are not stable yet. -C This external loop is needed because the GAS solver internally uses XSAHA -C to computes the partition functions based on the input value of Pelec. -C The effect of screening is small but it is there and thus outer loop is -C required to reach self-consistency. -C -c IF(mode.lt.10.and. - IF( - * (abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. - * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1)) THEN - Pe_old=Pelec - Pg_old=Pg - GOTO 3 - END IF -c write(*,*) Temp,splist(169),xnpf(169),pfunc(169),poti(169) -c if(Temp.gt.7950.) then -c do ispec=1,nlist-1 -c write(*,*) ispec,temp,splist(ispec),xnpf(ispec), -c * pfunc(ispec),poti(ispec) -c enddo -c endif -c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), -c & xnpf(2), -c & xnpf(3), -c & xnpf(4), -c & xnpf(5), -c & xnpf(6), -c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho -C -C Fill the return arrays. -C - do ispec=1,nlist-1 - atwght(ispec)=awt(ispec) - end do -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - do ispec=1,nlist-1 -c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) - xfract(ispec)=xnpf(ispec) - end do - xfract(nlist)=xne - else if(mmode.eq.2) then -C -C MODE=2, Return partial pressures -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)*Tk - end do - xfract(nlist)=xne*Tk - else if(mmode.eq.3) then -C -C MODE=3, Return number of free electrons -C - do ispec=1,nlist-1 - call MPARSE(elemen,splist(ispec),nelm,nchg,Anum,Natm,ELESIZ) - xfract(ispec)=xnpf(ispec)*nchg - end do - xfract(nlist)=1. - else -C -C Any other MODE: Return number densities / partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)/pfunc(ispec) -c write(*,*) ispec,SPLIST(ispec),xnpf(ispec),pfunc(ispec) - end do - xfract(nlist)=xne - endif - endif -C - return - end - - -C========================================================================= -C EQSTAT_RHO: is identical to EQSTAT except that the density is used -C instead of the pressure. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C RHO [real] Total gas density (in g/cm^3), -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, -C which is to be used in calculating ionization equilibrium. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom -C or molecule. The first letter of each atom name must be uppercase. The -C second letter of each atom name, if present, must be lowercase. Each -C atom name may optionally be followed by a multiplicity number between -C 1 and 4. If no multiplicity number is given for a particular atom, then -C its multiplicity is assumed to be 1. All atomic and molecular species -C in SPNAME must be neutral, with the charge state specified separately -C in the ION input argument. -C ION [integer array(NLINES)] Charge state for each of the atomic and -C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. -C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. -C NLINES [integer] Number of valid entries in SPNAME and ION. From an -C external perspective, each entry in SPNAME and ION will correspond to -C a single spectral line, so some specie/charge combinations may appear -C more than once, while others may not appear at all. -C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which -C contain information for each species. The maximum allowed number of -C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter -C defined in the file SIZES.SYN and used to dimension the local arrays -C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. Ideally, -C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to -C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. -C However, SPLDIM is passed separately to allow for error checking in -C the cases when this is not done (e.g. when called from IDL). -C MODE [integer] Determines the content of the output: -C 1 - number densities -C 2 - partition functions -C 3 - partial pressures -C 0 or others number densities/partition functions -C 10+ - the same as above but electron density is assumed to be known -C precisely and not re-determined in the process -C -C Input/Output: -C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, -C then SPLIST must contain the base set of species that must be included -C in the molecular equilibrium calculation, regardless of which species -C are represented by lines in SPNAME. Until the code is cleaned up, the -C species list in SPLIST must include "e-" after the NLIST element. -C If NLIST is zero upon entry, then SPLIST is loaded with the base set -C of species coded into EQSTAT below (in the variable DEFAULT). Again, -C an "e-" is appended after the base set. -C Regardless of the whether SPLIST is valid upon entry or needs to be -C loaded with the defaults, species that are in the lines list SPNAME, -C but are not in the base set of species will be inserted into SPLIST -C after the "e-" entry. Currently, the extended list is not used, but -C in the future, we may solve for the equilibrium of all species in the -C extended SPLIST. -C NLIST [integer] If nonzero upon entry, NLIST is the number of species -C in the base set of species passed in SPLIST (including the mandatory -C "e-" at the beginning of the list). If NLIST is zero upon entry, this -C indicates that the default base set of species coded in EQSTAT should -C be used. Upon exit, NLIST is set to the number of species in SPLIST, -C which contains the base set plus any additional species that occur -C in the line list. -C -C Outputs: -C SPINDX [integer array(NLINES)] Species index assigned to each line in -C the input line list (specified by the input arguments SPNAME and ION). -C The species index is used to reconstruct the species name (in SPLIST) -C or "zeta" value (in XFRACT) computed for each line in the input line -C list. For example, ZETA(SPINDX(370)) contains the zeta value for the -C line corresponding to SPNAME(370) and ION(370). -C Pg [real] gas (no electrons) pressure. -C XFRACT [real array(SPLDIM)] Zeta (in cm^-3) for the atomic or molecular -C species in the corresponding entry of SPNAME and the charge state in -C corresponding entry of ION. Zeta is the number density divided by the -C partition function, and is required for spectrum synthesis. -C POTI [real array(SPLDIM)] ionization potential in eV for the -C corresponding species. -C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the -C corresponding species. -C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants (and continuous opacities?). -C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants (and continuous opacities?). -C XNA, XNE [real] Number density of gas species and free electrons as -C compute by the EOS. -C NITER [integer] Number of iterations needed for the EOS. -C - subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, - & ELESIZ,spindx,splist,xfract,poti,atwght, - & nlines,nlist,xne,xna,rho,niter) - IMPLICIT NONE - INCLUDE 'SIZES.EOS' - - integer mode,ELESIZ,niter - integer nlines,nlist - real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho,xntot -c real xnatom,xnelec,xne_old,xna_old - real Pg_old,Pe_old,rho_new - character*(SPCHAR) splist(nlist) - character*(3) elemen(ELESIZ) - integer spindx(nlines) - real xfract(nlist),poti(nlist),atwght(nlist) - real abund(ELESIZ),amass(ELESIZ) - logical FAILED - - integer Anum(4),Natm(4),maxion,nelm,nchg - real xnpf(SPLSIZ),pfunc(SPLSIZ),tol,tol1,xtotal - real potion(IONSIZ),wtmol - double precision awt(SPLSIZ-1),fract(IONSIZ) - integer icharge,iter,ispec,IH1,IHe1,mmode - - INTEGER MAXITER - REAL kBol - DOUBLE PRECISION PSI,sum,amu - PARAMETER (kBol=1.38065E-16,MAXITER=5000,amu=1.66053886d-24) -C -C Call equation of state solver. -C -c open(87,file='dumpb.dat',form='unformatted',status='old') -c read(87) temp,Pgas,Pelec,abund,elemen,amass, -c & mmode,spindx(nlines),splist,nlines,nlist -c close(87) - TOL=1.E-5 - TOL1=1.E-3 - Pelec=Pe - PSI=2.d0/(1.d0+SQRT(5.d0)) - DO ISPEC=1,NLIST - IF(SPLIST(ISPEC).EQ.'H ') IH1 =ISPEC - IF(SPLIST(ISPEC).EQ.'He ') IHE1=ISPEC - XNPF(ISPEC)=-1. - END DO - Tk=temp*kBol - mmode=mod(mode,10) -C -C================================================ -C Hot gas: ignore molecules and solve ionization equilibrium only -C - if(temp.gt.14000.) then -C -C Hot gas: assume no molecules and use Saha equation -C -C -C Compute gas pressure -C Mean molecular weight: - sum=0.d0 - do ispec=1,ELESIZ - sum=sum+abund(ispec)*amass(ispec) - end do - sum=sum*amu -C -C Number of atoms/ions and gas pressure: - xntot=rho/sum -C -C Iterate to find gas/electron pressures consistent with the given density -C -c>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - niter=0 - Pgas = 2.0 * xntot * tk - 1 niter=niter+1 - if(niter .gt. 200) stop - Pg=Pgas - -C -C Get number density of free electrons -C - call Nelect(temp,Pgas,abund,amass,ELESIZ, - * xna,xne,wtmol) - - if(mode.lt.10) then - Pelec=xne*Tk - else - xne=Pelec/Tk - endif -C -C If the total number of particles derived from the density and the Nelect -C are significantly discrepant recompute Pgas and iterate -C - - if(abs((xntot-xna) / xntot) .gt. TOL) then - Pgas = Pgas + (xntot-xna)*tk - goto 1 - endif - -c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< -c niter=0 -c xna=xntot*0.5 -c 1 niter=niter+1 -c Pgas=xna*Tk -c Pg=Pgas -cC -cC Get number density of free electrons -cC -c call Nelect(temp,Pgas,abund,amass,ELESIZ, -c * xna,xne,wtmol) -c if(mode.ge.10) then -c Pelec=xne*Tk -c else -c xne=Pelec/Tk -c endif -cC -cC If the total number of particles derived from the density and the Nelect -cC are significantly discrepant scale xna and iterate -cC -c if(abs(xna+xne-xntot)/(xna+xne).gt.TOL) then -c xna=xna*xntot/(xna+xne) -c go to 1 -c endif -c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< -C -C We found consistent values of Pgas and Pelec. Proceed with the EOS. -C - xna=(Pgas-Pelec)/Tk - - rho=xna*wtmol - do 2 ispec=1,nlist-1 - CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) - icharge=Nchg+1 - if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then -C -C Get the number of ionization stages available in XSAHA -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) -C -C Atom. Parser returns atomic number in Anum(1) -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.2) then -C -C MODE=2, Return partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) - xfract(ispec)=fract(icharge) - poti(ispec)=potion(icharge) - else if(mmode.eq.3) then -C -C MODE=3, Return partial pressures -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else -C -C Any other MODE: Return number densities / partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - endif - atwght(ispec)=amass(Anum(1)) - else -C -C Ignore molecules -C - poti(ispec) =1. - atwght(ispec)=1. - xfract(ispec)=0. - endif - 2 continue -C -C Electrons -C - if(mmode.eq.1) then - xfract(nlist)=xne - else if(mmode.eq.2) then - xfract(nlist)=1. - else if(mmode.eq.3) then - xfract(nlist)=xne*Tk - else - xfract(nlist)=xne - endif - else -C -C================================================ -C Cold gas: solve molecular and ionization equilibrium -C -C -C Compute mean molecular weight -C - sum=0.d0 - DO ispec=1,ELESIZ - sum=sum+abund(ispec)*amass(ispec) - END DO - sum=sum*amu - wtmol=sum -C -C Gas pressure as if no molecules are present -C - Pg_old=rho/sum - niter=0 - 3 continue -c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode -c write(*,'(10f8.3)') log10(abund) - if(temp.gt.4000.) then - Pe_old=Pg_old*0.1 - else if(temp.gt.2000.) then - Pe_old=Pg_old*0.01 - else - Pe_old=Pg_old*0.001 - endif - 4 continue - if(temp.lt.1500.) then - call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - else - call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - endif - niter=niter+iter - IF(niter.ge.MAXITER) THEN - Pelec=xne*Tk -c WRITE(*,*) 'T,Pgas,Pnew,Pelec,Pe_in,Pe_out,NITER=', -c * Temp,Pgas,Pg,Pe,Pe_old,Pelec,niter,FAILED - IF(niter.gt.MAXITER*20) STOP - END IF -C -C Adjust pressure according to the discrepancy in density -C - IF(abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. - * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1) THEN - Pe_old=Pelec - Pg_old=Pg - GOTO 4 - END IF -C -C The convergence for a given value of rho is achieved. -C Iterate Pg to match the density -C - if(abs(rho-rho_new)/rho.gt.tol) then - Pe_old=xne*Tk*rho/rho_new - Pg_old=Pgas*rho/rho_new - go to 3 - endif - Pg=Pgas - Pe=xne*Tk -c write(*,*) 'T, P', Temp, Pg -c do ispec=1,nlist-1 -c write(*,*) ispec,splist(ispec),xnpf(ispec) -c enddo -c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), -c & xnpf(2), -c & xnpf(3), -c & xnpf(4), -c & xnpf(5), -c & xnpf(6), -c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho -C -C Fill return arrays. -C - do ispec=1,nlist-1 - atwght(ispec)=awt(ispec) - end do -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - do ispec=1,nlist-1 -c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) - xfract(ispec)=xnpf(ispec) - end do - xfract(nlist)=xne - else if(mmode.eq.2) then -C -C MODE=2, Return partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=pfunc(ispec) - end do - xfract(nlist)=1. - else if(mmode.eq.3) then -C -C MODE=3, Return partial pressures -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)*Tk - end do - xfract(nlist)=xne*Tk - else -C -C Any other MODE: Return number densities / partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)/pfunc(ispec) - end do - xfract(nlist)=xne - endif - endif -C - return - end - -C========================================================================= -C LLENGTH: Returns an almost unique integer for molecule "name" which -C is assumed to include up to 4 different types of atoms. -C For molecule A1_n1 A2_n2 A3_n3 A4_n4 Ch -C llength = (n1 + n2 + n3 + n4)*10000 + (Z1 + Z2 + Z3 + Z4)*10 + charge -C Charge of -1 corresponds to 9. Positive charge is limited to +8. -C - function llength(name,elemen,ELESIZ) -C - integer iel(4),nat(4),charge,ELESIZ - character*(*) name - character*3 elemen(ELESIZ) -C - call mparse(elemen,name,nel,charge,iel,nat,ELESIZ) - llength=0 - do i=1,nel - llength=llength+iel(i)*10+10000*nat(i) - end do - if(charge.gt.0) then - llength=llength+charge - else if(charge.lt.0) then - llength=llength+9 - end if -C - return - end - -C========================================================================= -C NELECT: Finds consistent electron number density. -C -C Inputs: -C T [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C P [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C AMASS [real array(ELESIZ)] atomic weights in AMU. -C Outputs: -C XNA [real] Atomic number density -C XNE [real] Electron number density -C H1FRC [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants. -C HE1FRC [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants. -C WTMOLE [real] Mean molecular weight in AMU. -C - SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, - * XNA,XNE,WTMOLE) -c * XNA,XNE,H1FRC,HE1FRC,WTMOLE) -C -C -C AUTHOR: N.Piskunov -C -C LAST UPDATE: 29 January 1993 -C - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER ELESIZ - REAL T,P,XNE,XNA,WTMOLE -c REAL T,P,XNE,XNA,H1FRC,HE1FRC,WTMOLE - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - DOUBLE PRECISION kBol,amu - PARAMETER (kBol=1.38065D-16,amu=1.66053886D-24) - - DOUBLE PRECISION FRACT(IONSIZ) - DOUBLE PRECISION TK,XNTOT,XNENEW,X,XA,XE,ERROR - REAL POTI(IONSIZ) - INTEGER L,IEL,ION,MAXION -C - TK=kBol*T - XNTOT=P/TK - XE=XNTOT*0.5D0 - XA=XE - DO 4 L=1,200 - XNENEW=0.D0 - DO 2 IEL=1,ELESIZ - X=0.D0 - XNE=XE - XNA=XA -C -C Get the number of known ions -C - CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,5) -C -C Get the number of electrons contributed by all ions of atom IEL -C - CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,2) -c IF(IEL.EQ.1) H1FRC =FRACT(1) -c IF(IEL.EQ.2) HE1FRC=FRACT(1) - DO 1 ION=1,MIN(MAXION,IEL+1) - X=X+FRACT(ION)*(ION-1) - 1 CONTINUE - XNENEW=XNENEW+X*XA*ABUND(IEL) - 2 CONTINUE - XNENEW=(XNENEW+XE)*0.5D0 - ERROR=ABS((XE-XNENEW)/XNENEW) - XE=XNENEW - XA=XNTOT-XE -c write(*,'('' T,XNE,XNA,ERROR='',F8.1,3E14.6)') T,XNE,XNA,ERROR - IF(ERROR.LT.1.D-5) THEN - X=0.D0 - DO 3 IEL=1,99 - X=X+ABUND(IEL)*AMASS(IEL) - 3 CONTINUE - WTMOLE=X*amu -c WTMOLE=(X-XE*5.4857990943D-4)*amu - RETURN - END IF - 4 CONTINUE - WRITE(*,*) 'Can''t converge calculating electron density' -C - STOP - END - -C========================================================================= -C SORT2: sorts two arrays in atomic element order of the first (character) array. -C Hydrogen first, Helium next etc. All atoms/ions must end up before molecules -C that contain this atoms. -C - subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) - include 'SIZES.EOS' -c - integer nlist,nlines,ELESIZ - character*(*) list1(nlist) - character*3 elemen(ELESIZ) - character*(SPCHAR) name,name1,name2 - integer list2(nlines) -c -c Go through the list (except the last item which is e-) -c - i=0 - 1 if(i.lt.nlist-2) then -c -c Set the first entry as the minimum rank in the remaining part of the list -c - i=i+1 - imin=i - name2=list1(imin) - l2=llength(name2,elemen,ELESIZ) -c -c Go through other entries. Look for smaller or identical ranks. -c - j=i - 2 if(j.lt.nlist-1) then - j=j+1 - name1=list1(j) - l1=llength(name1,elemen,ELESIZ) - if(l1.lt.l2.or.(l1.eq.l2.and.name1.lt.name2)) then -c -c Found smaller rank. Store the location of the new winner. -c - imin=j - name2=list1(imin) - l2=llength(name2,elemen,ELESIZ) -c if(list1(list2(4)).eq.'e-') write(*,*) 'A',name1,name2, -c * imin,list1(imin),(list2(k),k=1,nlines) - else if(name1.eq.name2) then -c -c Found more than one candidate: kill the latter and update the index vector -c - do k=j,nlist-1 - list1(k)=list1(k+1) - end do - nlist=nlist-1 - if(nlines.gt.0) then - do k=1,nlines - if(list2(k).eq.j) list2(k)=imin - if(list2(k).gt.j) list2(k)=list2(k)-1 - end do - endif - end if - go to 2 - end if -c -c Put entries in the correct order and update the index vector -c - name=list1(i) -c if(list1(list2(4)).eq.'e-') write(*,*) 'C',name, -c * list1(imin),imin,list1(imin),(list2(k),k=1,nlines) - list1(i)=list1(imin) - list1(imin)=name - if(nlines.gt.0) then - do 5 k=1,nlines - l=list2(k) - if(l.eq.i) list2(k)=imin - if(l.eq.imin) list2(k)=i - 5 continue - endif - go to 1 - end if -c - return - end - -C========================================================================= -C MBUILD: Build complete name from charge value and neutral species name. -C -C Inputs: -C SPNAME [character] Name of neutral atom or molecule, -C ICHARGE [integer] Desired charge value (-1, 0, 1 - 4) for output -C atomic or molecular species. The charge value is interpreted as follows: -C -1: negative ion -C 0: neutral species -C +1: singly ionized species -C +2: doubly ionized species, etc. -C -C All other charge values are invalid and generate fatal errors. -C -C Outputs: -C CHNAME [character] Complete name of species constructed from input charge -C value and neutral species name. -C -C 96-Jun-01 Valenti Wrote. -C 96-Dec-12 Piskunov Expanded to IONSIZ ionization stage -C - subroutine mbuild(spname,icharge,chname) - INCLUDE 'SIZES.EOS' - - character*(*) spname,chname -C -C Generate a fatal error if the neutral species begins with a space. -C - if(spname(1:1).eq.' ') then - write(*,*) 'mbuild: species name is blank' - stop - endif -C -C Check that requested charge value is allowed. -C - if(icharge.lt.-1 .or. icharge.gt.IONSIZ-1) then - write(*,200) spname,icharge - 200 format('mbuild: invalid charge value for ',a,':',i4) - stop - endif -C -C Initialize the output string with spaces. -C - chname=' ' -C -C Handle the simple case where a neutral charge state was requested. -C Just copy the input neutral species name up to the first space or -C until SPCHAR characters have been copied. -C - if(icharge.eq.0) then - chname=spname - return - endif -C -C Find location of the first space, which is where the charge string will go. -C A fatal error occurs if the output requires more than SPCHAR characters. -C - ispace=index(spname,' ') - if(ispace.le.0.or.ispace+abs(icharge)-1.gt.len(chname)) then - write(*,201) spname,icharge - 201 format('mbuild: no room in string "',a,'" for charge:',i4) - stop - end if -C -C Copy neutral species name. -C - chname=spname -C -C Insert charge string beginning at first space. -C - if(icharge.lt.0) then - chname(ispace:ispace)='-' - else if(icharge.gt.0.and.icharge.lt.IONSIZ) then - chname(ispace:ispace+icharge-1)='++++++++++++++++++++++++++++++' - else - write(*,*) 'The charge is too large. Must be less than',IONSIZ, - * spname,icharge - stop - endif -C -c write(*,*) icharge,'"',chname,'"' - return - end - -C========================================================================= -C MPARSE: Parse molecular name. Get number and type of atomic constituents. -C -C Inputs: -C SPNAME [character array(*)] Case-sensitive species name of molecule. -C First letter of each atom name must be uppercase. The second letter -C of each atom name, if present, must be lowercase. Each atom name may -C optionally be followed by a multiplicity number between 1 and 4. If -C no multiplicity number is given for a particular atom, then its -C multiplicity is assumed to be 1. Finally, a non-neutral charge state -C for the molecule may be specified with a trailing "-", "+", or "++". -C In the absence of such a charge indicator, the molecule is assumed -C to be neutral. -C ELEMEN [character array(*)] Case-sensitive list of atoms participating -C in molecule formation (periodic table). -C -C Outputs: -C NEL [integer] Number of elements comprising molecule. Also gives the -C maximum valid index for IEL and NAT. -C CHARGE [integer] Charge state of the molecule (-1, 0, +1,...,+(IONSIZ-1)). -C IEL [integer array(4)] atomic number(s) of the atomic types comprising -C the molecule in SPNAME. -C NAT [integer array(4)] multiplicity (up to 4) for each of the atomic -C types in IEL. -C - SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) - INCLUDE 'SIZES.EOS' -C - INTEGER IEL(4),NAT(4),NEL,CHARGE,ELESIZ - CHARACTER SPNAME*(SPCHAR),TMP*2 - CHARACTER*(3) ELEMEN(ELESIZ) -C -C Set pointer I1 to beginning of first atom name. -C -c write(*,*) LEN(ELEMEN(1)) - CHARGE=0 - I1=1 -C -C Loop through (up to four) different atoms in a molecule. -C - DO 4 J=1,4 -C -C Set pointer I2 to the end of the next atom's name. -C - I2=I1 - IF(ICHAR(SPNAME(I1+1:I1+1)).GE.ICHAR('a').AND. - * ICHAR(SPNAME(I1+1:I1+1)).LE.ICHAR('z')) I2=I1+1 -C -C Update number of atomic species in molecule. -C - NEL=J -C -C Find atomic the atomic number of current atom. -C - TMP=' ' - TMP=SPNAME(I1:I2) - DO 1 I=1,ELESIZ - IF(TMP.EQ.ELEMEN(I)(1:2)) GO TO 2 - 1 CONTINUE -C -C Fall through to here if atom name was not in ELEMEN list. -C -c WRITE(*,*) 'Unknown element: ',SPNAME,i1,i2,' ',SPNAME(i1:i2) - WRITE(*,*) 'Unknown element: ',SPNAME(I1:I2),' "',SPNAME(1:I2),'"' - STOP -C -C Save atomic number of current atom. -C - 2 IEL(NEL)=I -C -C Check for optional atomic multiplicity. Default is 1; maximum is 5. -C - I1=I2+1 - NAT(NEL)=1 - IF(SPNAME(I1:I1).EQ.'1') THEN - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'2') THEN - NAT(NEL)=2 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'3') THEN - NAT(NEL)=3 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'4') THEN - NAT(NEL)=4 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'5') THEN - NAT(NEL)=5 - I1=I1+1 - END IF -C -C Check for optional charge on molecule. Default is neutral; "-", "+", -C "++", etc. up to IONSIZ are allowed. -C - IF(I1.GT.SPCHAR) RETURN - IF(SPNAME(I1:I1).EQ.' ') RETURN - IF(SPNAME(I1:I1).EQ.'-') THEN - CHARGE=-1 - RETURN - ENDIF - IF(SPNAME(I1:I1).EQ.'+') THEN - CHARGE=1 - DO IONN=1,IONSIZ-1 - IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN - CHARGE=CHARGE+1 - END DO - END IF -C -C Fall through if we didn't just find a charge state and return. Loop -C back and interpret character pointed at by I1 as beginning of atom. -C - 4 CONTINUE -C -C There were 4 different atomic types, but presumably we are done. -C - RETURN - END - -C========================================================================= -C EQPF: Returns partition functions interpolated for given thermodynamical -C parameters. No equilibrium solving is apllied. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * SPLIST,NLIST,PFUNC) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16, - * HMASS=1.66053D-24,AMULOG=-23.779751D0) - - INTEGER ELESIZ,NLIST - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),PFUNC(*),POTION(SPLSIZ),XTOTAL - DOUBLE PRECISION IT(SPLSIZ-1),KT(SPLSIZ-1) - DOUBLE PRECISION FRACT(IONSIZ), AWT(SPLSIZ-1) - - DOUBLE PRECISION PART(SPLSIZ-1) - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN - INTEGER NELM,NCHG,ANUM(4),NATM(4) - INTEGER I,J,K,NP,ISPEC,IELM -c INTEGER IPIV(ELEDIM+1),IWORK(ELEDIM+1), -c * INFO,REPEAT,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ, -c * IIH2,IICO,IIH2O,NGIT - DOUBLE PRECISION RATIOM,QPRD -c DOUBLE PRECISION RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, -c * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, -c * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT - - LOGICAL BARKLEM - -C -C Total gas and electron pressure -C - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - IF(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -c PG=(XNATOM+XNELEC)*KBOL*TEMP -c PE=XNELEC*KBOL*TEMP -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C - PION=0 - JATOM=0 - NP=0 - - DO 4 ISPEC=1,NLIST-1 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - END DO - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - & KT(ISPEC),PART(ISPEC),PION,BARKLEM) -C -C Finally, record the charge state of the molecule. -C - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - END DO -C -C Go back for next species. -C - 4 CONTINUE -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C - DO ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - PFUNC(ISPEC)=PART(ISPEC) - ELSE - PFUNC(ISPEC)=1. - END IF - END DO - PFUNC(NLIST)=1.0 -C - RETURN - END - - - -C========================================================================= -C GAS: Determines the equilibrium ionization and partial pressure for every -C atom and molecule in the species list, assuming no other species are -C present. Temperature, total pressure, and elemental abundances must -C be specified, but all atomic and molecular constants are determined -C internally. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, - * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, - * FAILED) -c SUBROUTINE GAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, -c * TOL,SPLIST,NLIST, -c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, -c * FAILED) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - INTEGER MAXIT,MAXREF - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=1000, - * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) - LOGICAL PRINT,FAILED - - INTEGER NLIST,ELESIZ - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL - DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), - * AWT(SPLSIZ-1) - - DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), - * AA(ELEDIM+1,ELEDIM+1), - * B(ELEDIM+1),BB(ELEDIM+1), - * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN - DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) - INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), - * INFO,REPEAT,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, - * IIH2,IICO,IIH2O,NGIT - DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, - * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, - * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT -c DOUBLE PRECISION PZS,COMPZ - - DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) - DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) - CHARACTER*1 EQUED - LOGICAL BARKLEM - INTEGER JDAMAX - EXTERNAL JDAMAX,myDASUM,myDGESVX,xDCOPY - -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c real ttt(101) -c real*8 Kttt(101) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -C -C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to -C adjust the initial neutral atomic partial pressures used in the linear -C solver. Originally, atomic species were assumed to be predominantly -C neutral, but at low electron pressures, this is a poor assumption for -C species with low ionization potentials. -C - DO I=1,ELEDIM - RNF(I)=1.0D0 - END DO -C -C Total gas and electron pressure -C -c T=MAX(1200.,TEMP) - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - IF(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -c PG=(XNATOM+XNELEC)*KBOL*TEMP -c PE=XNELEC*KBOL*TEMP -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C -c PRINT=.TRUE. - PRINT=.FALSE. - PION=0 - IIH2=0 - IICO=0 - IIH2O=0 - JATOM=0 - NP=0 -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') -c write(13) NLIST,LEN(SPLIST(1)) -c write(*,*) 'NLIST=',NLIST,splist(17) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c do 4 ISPEC=17,17 - DO 4 ISPEC=1,NLIST-1 - PP0(ISPEC)=0.D0 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - KT(ISPEC)=1.0 - IT(ISPEC)=1.0 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - POTION(ISPEC)=POTI(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) - IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG - RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) -c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, -c * (FRACT(I),I=1,IONSIZ) - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) -c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT - POTION(ISPEC)=POTI(NCHG+1) - KT(ISPEC)=1.0 - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - KT(ISPEC)=1. - AWT(ISPEC)=AMASS(ANUM(1)) - NTOT(ISPEC)=1 - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - END DO - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - & KT(ISPEC),PART(ISPEC),PION,BARKLEM) -c if(SPLIST(ISPEC).eq.'TiO')write(*,*) TEMP,KT(ISPEC),PART(ISPEC) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c do ittt=0,100 -c ttt(ittt+1)=20.*ittt+1000. -c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), -c & RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) -c enddo -c write(13) SPLIST(ispec),ttt,Kttt -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -C -C Finally, record the charge state of the molecule. -C - IT(ISPEC)=1.D0 -c write(*,*) ISPEC,SPLIST(ISPEC) - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -c----------------------------------------------------------------------- -c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN -c K=1 -c DO IELM=2,NELM -c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) -c * K=IELM -c ENDDO -c IT(ISPEC)=IT(INDSP(ANUM(K))+1) -c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) -c ENDIF -c IT(ISPEC)=1.0 -c----------------------------------------------------------------------- -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - IT(ISPEC)=IT(INDSP(ANUM(K))+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - IT(ISPEC)=1.D0 - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - END DO -C -C Go back for next species. -C -c write(*,'(f10.2,I4,A12,4E15.4)') T,ISPEC,SPLIST(ISPEC), -c * PART(ISPEC), -c * KT(ISPEC),IT(ISPEC),KT(ISPEC)/MAX(IT(ISPEC),1.D-30) - 4 CONTINUE -c write(*,*) 'GAS completed',TEMP,KBOL,Pgas,Pelec,NLIST -c stop -c return -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c close(13) -c stop -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - NEQ=JATOM+1 -C================================== -C== End of species list parsing. == -C================================== -C -C Print diagnostic: neutral fractions. -C -c write(*,*) 'Reciprocal Neutral Fractions' -c do 850 i=1,JATOM/7 -c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) -c850 continue -c860 format(1p7e10.3,a) -c if(JATOM.gt.7*(JATOM/7)) write(*,860) -c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) -c do 52 i=1,nlist-1 -c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') -c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), -c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) -C================================================================ -C== UPDATE MAIN ARRAYS == -C================================================================ -c -c Make the initial estimate of the partial pressures for neutral atoms. These -c pressures are used as input to the linear solver. When only abundances are -c considered, the largest errors occur for low ionization elements, which can -c be highly ionized at low electron pressures. Thus, we apply a correction -c to recover the neutral fraction for each atom. The neutral fraction only -c corrects for losses into ionization states included in the species list. -c When the ionization correction is included, the largest error in the inital -c guess for carbon, which has unaccounted for losses into CO. Late in the -c convergence process, nitrogen becomes the dominant source of error. -c - DO 5 J=1,JATOM - P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) - ISPEC=INDSP(J) - PP0(ISPEC)=P(J) - 5 CONTINUE -c -c Make an initial guess at the balance between H and H2. -c Assumes pressures of species other than H, H2, He, and Ne are negligible. -c Constraints: -c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium -c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation -c - IF(IIH2.GT.0) THEN - PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 - & +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) - ELSE - PHyd=(PG-PE)*ABUND(1) - ENDIF -c IF(PHyd.GT.0.) P(1)=PHyd -c -c Make an initial guess at the balance between C, O, CO, and H2O. -c Constraints: -c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium -c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium -c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei -c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei -c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei -c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint -c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint -c - PTOTH=P(1) - IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) - PTOTC=PTOTH*ABUND(6)/ABUND(1) - PTOTO=PTOTH*ABUND(8)/ABUND(1) - IF(IIH2O.GT.0) THEN - WATCOR=1.0+P(1)**2/KT(IIH2O) - AQUAD=1.0/WATCOR - IF(IICO.GT.0) THEN - BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR - CQUAD=-KT(IICO)*PTOTC -c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) -c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR - ELSE -c P(6)=PTOTC -c P(8)=PTOTO - ENDIF - ELSE -c P(6)=PTOTC -c P(8)=PTOTO - ENDIF -c IF(P(6).LE.0.) P(6)=PTOTC -c IF(P(8).LE.0.) P(8)=PTOTO - PE0=PE - NAMEMX=BLANK - DELMAX=0.0D0 -c COMPZ=0.0D0 -c PZS=0.0D0 -c write(*,*) SPLIST(1),P(1),SPLIST(IIH2),P(IIH2), -c * SPLIST(IIH2+1),P(IIH2+1), -c * SPLIST(IIH2+2),P(IIH2+2) -c DO 6 J=1,JATOM -c NN=INDSP(J) -c IF(IPR(NN).NE.2) GOTO 3 -c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) -c COMPZ=COMPZ+ABUND(IATOM(J)) -c IF(PE.EQ.0.0D0) PZS= PZS + P(J) -c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) -c 6 CONTINUE -c do J=1,JATOM -c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) -c enddo -c write(*,*) JATOM+1,PE,'e-' -c stop -C================================================================ -C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, -C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == -C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= -C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == -C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == -C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == -C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == -C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == -C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == -C== NECESSARY TO CALL GAS WITH ISOLV=2. == -C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL -C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== -C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == -C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= -C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == -C== EFFECT ON BOTH P AND PE. == -C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == -C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == -C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == -C== THE LINEARIZED ELEMENTS. == -C================================================================ - NGIT=0 - RHSTOT=1.D99 -C -C Top of loop in which linearized equations are solved recursively. -C - REPEAT=0 - KMAX=1 - 7 IF(NGIT.GE.MAXIT) THEN - WRITE(*,208) - 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT - write(*,*) TEMP,PG,P(1),XNATOM,XNELEC - STOP - END IF - NGIT=NGIT+1 - P(NEQ)=PE - - SCALE=10.D0 - IDIR=0 - 9 CALL EOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - -c write(*,*) 'Pe,SCALE,B(1),Pg=',PE,SCALE,B(1),PG,NGIT - - IF(B(1).GT.1.D2) THEN - IF(IDIR.NE.-1) THEN - SCALE=SQRT(SCALE) - IDIR=-1 - ENDIF -C -C Neutral atomic pressures are too high. Scale them down until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)/SCALE - ENDDO - GOTO 9 - ELSE IF(B(1).LT.-1.D2) THEN - IF(IDIR.NE.1) THEN - SCALE=SQRT(SCALE) - IDIR=1 - ENDIF -C -C Neutral atomic pressures are too low. Scale them up until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)*SCALE - ENDDO - GOTO 9 - ENDIF - - CALL EOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) -C================================================================ -C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == -C================================================================ - IF(PRINT) THEN - WRITE(*,200) NGIT - 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5//) - KK=MIN(30,NEQ-1) - WRITE(*,201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' - 201 FORMAT(4x,31(1x,a3,2x)) - DO I=1,KK-1 - DO J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - END DO - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,202) NAMET,(AL(J),J=1,KK+1) - END DO - DO J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - END DO - AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) - NAMET='e-' - WRITE(*,202) NAMET,(AL(J),J=1,KK+1) - 202 FORMAT(A2,31F6.1) - WRITE(*,'(/)') -c stop - END IF -C -C Save a copy of the RHS for future step refinement -C - DO I=1,NEQ - RHS(I)=B(I) - END DO - RHSTOT=myDASUM(NEQ,RHS,1) -C -C Solve linear system for corrections -C In order not to solve for Pelect, one should use NEQ-1 as the first -C argument. NEQ solves the whole system including electron pressure -C -c -c Using LAPACK routine -c -c open(unit=4,file='dump.bin',form='UNFORMATTED') -c write(4) NEQ -c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) -c write(4) (B(i),i=1,NEQ) - CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, - * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, - * WORK,IWORK,INFO) -c write(4) (BB(i),i=1,NEQ) -c stop - CALL xDCOPY(NEQ,BB,1,B,1) -c DO I=1,NEQ -c B(I)=BB(I) -c END DO -c -c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c open(unit=4,file='dump.bin',form='UNFORMATTED') -c write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) -c close(4) -c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) - IF(INFO.NE.0) THEN - IF(REPEAT.LT.2) THEN - DO J=1,NEQ-1 - P(J)=P(J)*0.999D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE IF(REPEAT.LT.4) THEN - DO J=1,NEQ-1 - P(J)=P(J)*1.001D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE - WRITE(*,*) 'EOS: LINEQ failed to solved for corrections to' - WRITE(*,*) ' the partial pressures. Matrix is degenerate' - WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=', - * XNELEC - WRITE(*,*) ' INFO=',INFO,' Iter=',NGIT,' EQUED=',EQUED -cc open(unit=4,file='dump.bin',form='UNFORMATTED') -cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) -cc close(4) -cc write(1) 0 -cc close(1) -c STOP - CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV, - * EQUED,RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND, - * FERR,BERR,WORK,IWORK,INFO) - CALL xDCOPY(NEQ,BB,1,B,1) -c DO J=1,NEQ -c B(J)=BB(J) -c END DO - PTOT=0.D0 - DO J=1,NEQ-1 - PTOT=PTOT+P(J) - END DO - PE=MAX(PG-PTOT,1.D-20) - END IF - END IF - REPEAT=0 - -c -C================================================================= -C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == -C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == -C== FROM THE LINEARIZATION PROCEDURE. == -C================================================================= - DELMAX=-1.0D0 - KMAX=1 - DO 31 K=1,NEQ - ISPEC=INDSP(K) -C -C Compute the maximum correction in order to computer the under-relaxation factor -C - DP=B(K) - DELP=ABS(DP/MAX(P(K),1.D-50)) - IF(DELP.GT.DELMAX) THEN - DELMAX=DELP - END IF - 31 CONTINUE -C -C Under-relaxation factor -C - FACTOR=0.2D0/(DELMAX+0.2D0) -c FACTOR=1.D0 -C -C Apply corrections -C - DELMAX=-1.0D0 - KMAX=1 - DO 32 K=1,JATOM - ISPEC=INDSP(K) -C -C Restrict the correction to avoid getting negative pressures -C - PNEW=P(K)-B(K)*FACTOR - IF(PNEW.LT.0.D0) PNEW=MIN(MIN(P(K),ABS(PNEW)),PG) -c IF(PNEW.LT.0.D0) PNEW=ABS(PNEW) - DP=PNEW-P(K) - IF(ABS(DP).GT.1.D-15) DP=DP*MIN(1.D0,0.4D0*P(K)/ABS(DP)) - P(K)=PNEW - DELP=ABS(DP/MAX(P(K),1.D-50)) - IF(DELP.GT.DELMAX) THEN - NAMEMX=SPLIST(ISPEC) - DELMAX=DELP - KMAX=K - END IF - 32 CONTINUE - -c PENEW=BBB(NEQ) - PENEW=PE-B(NEQ)*FACTOR -c write(*,*) NEQ,PE,PENEW,B(NEQ),NGIT - IF(PENEW.LT.0.D0) PENEW=MIN(PE,ABS(PENEW)) -c IF(PENEW.LT.0.D0) PENEW=ABS(PENEW) - DPE=PENEW-PE - IF(ABS(DPE).GT.1.D-15) DPE=DPE*MIN(1.D0,0.4D0*PE/ABS(DPE)) - PE=PENEW - IF(ABS(PE/PG).GE.1.0D-15) THEN - DELPE=ABS(DPE/PE) - IF(DELPE.GT.DELMAX) NAMEMX=ENAME - IF(DELPE.GT.DELMAX) DELMAX=DELPE - END IF -C================================================================ -C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == -C================================================================ - PTOT=PE - PQ=0.0D0 -c write(*,*) 0,'e-',PE,PTOT,PG,NGIT - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=LOG(MAX(IT(ISPEC),1.D-115))-LOG(KT(ISPEC))- - - LOG(MAX(PE,1.D-115))*NQ - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+LOG(MAX(P(J),1.D-115))*NAT(I,ISPEC) - ENDDO -c PENQ=1.0D0 -c IF(PE.GT.0.0D0.AND.NQ.NE.0) PENQ=PE**NQ -c PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) -c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG - ENDDO -c stop - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PE-PQ)/PG -c write(*,*) PG,PTOT,DELMAX,DPTOT,DPQ,FACTOR - IF(PRINT) THEN - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), - * PTOT/TEMP/KBOL,DPTOT,PE/TEMP/KBOL,DPQ - 203 FORMAT(I10,2X,A8,1P9E11.3) - END IF - IF((DPTOT.GT.TOL.OR.DPQ.GT.TOL.OR.DELMAX.GT.TOL) - * .AND.NGIT.LT.MAXIT) GOTO 7 -C -C Bottom of the loop in which linearized equations are solved recursively. -C -C================================================================ -C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= -C================================================================ - PTOT=PE - PD=0.0D0 - PU=0.0D0 - PU=PE*0.000548597D0 - PQ=0.0D0 - DO 34 ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=1.0D0 - DO 33 I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF*P(J)**NAT(I,ISPEC) - 33 CONTINUE - PENQ=1.0D0 - IF(PE.GT.0.0D0) PENQ=PE**NQ - PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF - PTOT=PTOT+PP(ISPEC) - PD=PD+NTOT(ISPEC)*PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - PU=PU+AWT(ISPEC)*PP(ISPEC) - 34 CONTINUE - PP(NLIST)=PE - PDTOT=PD+PE - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PQ-PE)/PG - GMU=PU/PTOT - ND=PTOT/(TEMP*KBOL) - RHO=ND*GMU*HMASS - XNE=PE/(TEMP*KBOL) -C================================================================ -C== WRITE OUT FINAL PARTIAL PRESSURES == -C================================================================ - IF(PRINT) THEN -c IF(myDASUM(NLIST-1,PP,1)+PE.GT.PG*1.01D0) THEN - write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, - # '' in element:'',A)') NGIT,DELMAX,NAMEMX - WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ - # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP, - # myDASUM(NLIST-1,PP,1)+PE - WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, - # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ - # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', - # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''// - # '' # Species Abundance Initial P Final P'', - # '' IT KT pf''/)') - # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO - NSP1=NLIST - DO 35 ISPEC=1,NLIST-1 - IF(TYPE(ISPEC).NE.1) THEN - WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), - # IT(ISPEC),KT(ISPEC),PART(ISPEC) - 206 FORMAT(I3,1X,A8,11X,1P5E11.3) - ELSE - J=IAT(ISPEC) - WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), - # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) - 207 FORMAT(I3,1X,A8,1P6E11.3) - END IF - 35 CONTINUE - WRITE(*,206) NSP1,ENAME,PE0,PE - WRITE(*,*) JDAMAX(NLIST-1,PP,1),SPLIST(JDAMAX(NLIST-1,PP,1)) -c stop - END IF -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C - PNOTE=0.D0 - DO 36 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN -c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) - XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) - ELSE - XNPF(ISPEC)=0.0 - END IF - PFUNC(ISPEC)=PART(ISPEC) - ELSE - XNPF(ISPEC)=0. - PFUNC(ISPEC)=1. - END IF - PNOTE=PNOTE+PP(ISPEC) -c write(*,*) ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) -c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) - 36 CONTINUE -c write(*,*) 'e-',XNE -c stop - XNPF(NLIST)=XNE - PFUNC(NLIST)=1.0 - XTOTAL=PD/(KBOL*TEMP) - XNA=PNOTE/(KBOL*TEMP) - Pgnew=PTOT -C - RETURN - END - -C========================================================================= -C LOGARITHMIC version: the solution is found for the logs of ficticious -C partial pressures. -C GAS: Determines the equilibrium ionization and partial pressure for every -C atom and molecule in the species list, assuming no other species are -C present. Temperature, total pressure, and elemental abundances must -C be specified, but all atomic and molecular constants are determined -C internally. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, - * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, - * FAILED) -c SUBROUTINE lnGAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, -c * TOL,SPLIST,NLIST, -c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, -c * FAILED) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - INTEGER MAXIT,MAXREF - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=10000, - * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) - - LOGICAL PRINT,FAILED - - INTEGER NLIST,ELESIZ - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL - DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), - * AWT(SPLSIZ-1) - - DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), - * AA(ELEDIM+1,ELEDIM+1), - * B(ELEDIM+1),BB(ELEDIM+1), - * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PARTN -c DOUBLE PRECISION AT,BT,PN,DPF(4),CRATIO,BBB(ELEDIM+1), -c * PENQ,DPP,DPPE - DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) - INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), - * INFO,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, - * IIH2,IICO,IIH2O,NGIT,REPEAT - DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, - * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0,PTOTH, - * PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT,RENORM -c DOUBLE PRECISION DUMMY,SCOLD,RHS0,RHS1,RHS2 - -c DOUBLE PRECISION BOLD(ELEDIM+1),S(ELEDIM+1),GAMMA,BNORM,BOLDN - DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) -c DOUBLE PRECISION ROWCND,COLCND,AMX - DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) - CHARACTER*1 EQUED - LOGICAL BARKLEM - EXTERNAL myDASUM - - INTEGER NFIELDS - PARAMETER (NFIELDS=40) - CHARACTER*(*) FORMAT201,FORMAT202 -c CHARACTER*(*) AFIELDS -c PARAMETER (AFIELDS=CHAR(NFIELDS/10+ICHAR('0'))// -c * CHAR(MOD(NFIELDS,10)+ICHAR('0'))) -c PARAMETER (FORMAT201='(4x,'//AFIELDS//'(1X,A3,2X))') -c PARAMETER (FORMAT202='(A2,'//AFIELDS//'F6.1)') - PARAMETER (FORMAT201='(4x,48(1X,A3,2X))') - PARAMETER (FORMAT202='(A2,48F6.1)') - -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c real ttt(101) -c real*8 Kttt(101) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -C -C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to -C adjust the initial neutral atomic partial pressures used in the linear -C solver. Originally, atomic species were assumed to be predominantly -C neutral, but at low electron pressures, this is a poor assumption for -C species with low ionization potentials. -C - DO I=1,ELEDIM - RNF(I)=1.0D0 - END DO -C -C Total gas and electron pressure -C -c T=MAX(1200.,TEMP) - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - if(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -c PG=(XNATOM+XNELEC)*KBOL*TEMP -c PE=XNELEC*KBOL*TEMP -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C -c PRINT=.TRUE. - PRINT=.FALSE. - PION=0 - IIH2=0 - IICO=0 - IIH2O=0 - JATOM=0 - NP=0 -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') -c write(13) NLIST,LEN(SPLIST(1)) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - DO 4 ISPEC=1,NLIST-1 - PP0(ISPEC)=0.D0 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) -c write(*,*) ISPEC,'"'//SPLIST(ISPEC)//'"',NELM,NCHG, -c * ANUM,NATM,ELESIZ - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - KT(ISPEC)=1.0 - IT(ISPEC)=1.0 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(a,2i4)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - POTION(ISPEC)=POTI(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) - IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG - RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) -c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, -c * (FRACT(I),I=1,IONSIZ) - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) -c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT - POTION(ISPEC)=POTI(NCHG+1) - KT(ISPEC)=1.0 - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - KT(ISPEC)=1.D0 - AWT(ISPEC)=AMASS(ANUM(1)) - NTOT(ISPEC)=1 - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC -c if(splist(ispec).eq.'N2')write(*,*) -c * anum(ielm),(fract(i),i=1,2) - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - END DO - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - * KT(ISPEC),PART(ISPEC),PION,BARKLEM) -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c do ittt=0,100 -c ttt(ittt+1)=20.*ittt+1000. -c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), -c * RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) -c END DO -c write(13) SPLIST(ispec),ttt,Kttt -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -C -C Finally, record the charge state of the molecule. -C - IT(ISPEC)=1.D0 - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -c----------------------------------------------------------------------- -c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN -c K=1 -c DO IELM=2,NELM -c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) -c * K=IELM -c ENDDO -c IT(ISPEC)=IT(INDSP(ANUM(K))+1) -c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) -c ENDIF -c IT(ISPEC)=1.0 -c----------------------------------------------------------------------- -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - IT(ISPEC)=IT(INDSP(ANUM(K))+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - IT(ISPEC)=1.D0 - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) -c if(ANUM(IELM).eq.6.or.ANUM(IELM).eq.8) then -c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) -c endif - NAT(IELM,ISPEC)=NATM(IELM) - END DO -C -C Go back for next species. -C -c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) -c IT(ISPEC)=MIN(MAX(1.D-250,IT(ISPEC)),1.D250) -c KT(ISPEC)=MIN(MAX(1.D-250,KT(ISPEC)),1.D250) -c write(*,'(f10.2,I4,A12,4E13.4)') TEMP,ISPEC,SPLIST(ISPEC), -c * PART(ISPEC),KT(ISPEC),IT(ISPEC) -c * ,KT(ISPEC)/MAX(IT(ISPEC),1.D-150) - 4 CONTINUE -c RENORM=LOG(SQRT(myDASUM(NLIST-1,KT,1))) -c write(*,*) RENORM -c DO ISPEC=1,NLIST-1 -c KT(ISPEC)=LOG(KT(ISPEC))+RENORM*NTOT(ISPEC) -c END DO - -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -c close(13) -c stop -cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - - NEQ=JATOM+1 -C================================== -C== End of species list parsing. == -C================================== -C -C Print diagnostic: neutral fractions. -C -c write(*,*) 'Reciprocal Neutral Fractions' -c do 850 i=1,JATOM/7 -c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) -c850 continue -c860 format(1p,7e10.3,a) -c if(JATOM.gt.7*(JATOM/7)) write(*,860) -c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) -c do 52 i=1,nlist-1 -c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') -c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), -c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) -C================================================================ -C== UPDATE MAIN ARRAYS == -C================================================================ -c -c Make the initial estimate of the partial pressures for neutral atoms. These -c pressures are used as input to the linear solver. When only abundances are -c considered, the largest errors occur for low ionization elements, which can -c be highly ionized at low electron pressures. Thus, we apply a correction -c to recover the neutral fraction for each atom. The neutral fraction only -c corrects for losses into ionization states included in the species list. -c When the ionization correction is included, the largest error in the inital -c guess for carbon, which has unaccounted for losses into CO. Late in the -c convergence process, nitrogen becomes the dominant source of error. -c - DO J=1,JATOM - P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) - ISPEC=INDSP(J) - PP0(ISPEC)=P(J) - END DO -c -c Make an initial guess at the balance between H and H2. -c Assumes pressures of species other than H, H2, He, and Ne are negligible. -c Constraints: -c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium -c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation -c - IF(IIH2.GT.0) THEN - PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 - * +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) - ELSE - PHyd=(PG-PE)*ABUND(1) - END IF -c IF(PHyd.GT.0.0.AND.PHyd.LT.Pgas-Pelec) P(1)=PHyd -c -c Make an initial guess at the balance between C, O, CO, and H2O. -c Constraints: -c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium -c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium -c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei -c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei -c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei -c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint -c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint -c - PTOTH=P(1) - IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) - PTOTC=PTOTH*ABUND(6)/ABUND(1) - PTOTO=PTOTH*ABUND(8)/ABUND(1) - IF(IIH2O.GT.0) THEN - WATCOR=1.0+P(1)**2/KT(IIH2O) - AQUAD=1.0/WATCOR - IF(IICO.GT.0) THEN - BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR - CQUAD=-KT(IICO)*PTOTC -c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) -c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR - ELSE -c P(6)=PTOTC -c P(8)=PTOTO - END IF - ELSE -c P(6)=PTOTC -c P(8)=PTOTO - END IF -c IF(P(6).LE.0.0.OR.P(6).GT.0.1*P(1)) P(6)=PTOTC -c IF(P(8).LE.0.0.OR.P(8).GT.0.1*P(1)) P(8)=PTOTO - PE0=PE - NAMEMX=BLANK - DELMAX=0.0D0 -c COMPZ=0.0D0 -c PZS=0.0D0 -c DO J=1,JATOM -c NN=INDSP(J) -c IF(IPR(NN).NE.2) GOTO 3 -c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) -c COMPZ=COMPZ+ABUND(IATOM(J)) -c IF(PE.EQ.0.0D0) PZS= PZS + P(J) -c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) -c END DO -c do J=1,JATOM -c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) -c END DO -c write(*,*) JATOM+1,PE,'e-' -c stop -C================================================================ -C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, -C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == -C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= -C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == -C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == -C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == -C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == -C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == -C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == -C== NECESSARY TO CALL GAS WITH ISOLV=2. == -C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL -C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== -C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == -C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= -C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == -C== EFFECT ON BOTH P AND PE. == -C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == -C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == -C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == -C== THE LINEARIZED ELEMENTS. == -C================================================================ - FACTOR=1.D0 - NGIT=0 - RHSTOT=1.D99 -c goto 2222 -C -C Top of loop in which linearized equations are solved recursively. -C - KMAX=1 -c PG=PG+myDASUM(NEQ-1,P)*(RENORM-1) - DO J=1,NEQ-1 -c P(J)=LOG(P(J))+RENORM - P(J)=LOG(P(J)) - END DO - PE=LOG(MAX(PE,1.D-150)) -c open(unit=4,file='dump.bin',form='UNFORMATTED') -c write(4) NEQ - REPEAT=0 - 7 IF(NGIT.GE.MAXIT) THEN - WRITE(*,208) - 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT - write(*,*) TEMP,PG,P(1),XNATOM,XNELEC - STOP - END IF - NGIT=NGIT+1 - P(NEQ)=PE - -c do J=1,NEQ -c p(J)=exp(p(j)) -c enddo -c write(*,*) (P(J),J=1,NEQ) -c CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, -c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) -c CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, -c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) -c do j=1,NEQ -c SCALE=P(J) -c P(J)=P(J)+0.1d0 -c CALL lnEOSFCN(NEQ,P,BB,A,1,PG,NCH,NLIST, -c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) -c write(*,*) J,SCALE -c write(*,'(40e10.3)')(a(i,j)-(bb(i)-b(i))/0.1d0 -c * ,i=1,40) -c write(*,'(40e10.3)')(a(i,j),i=1,40) -c write(*,'(40e10.3)')((bb(i)-b(i))/0.1d0,i=1,40) -c write(*,'(40e10.3)')(bb(i),i=1,40) -c P(J)=SCALE -c enddo -c stop - - SCALE=10.D0 - IDIR=0 -c do j=1,NEQ -c write(*,*) J,P(J),PG -c enddo -c write(*,*) B(1),PG - 9 CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT, - * NEL,IAT,INDZAT,ABUND,KT,IT) -c write(*,*) SCALE,B(1),PG - IF(B(1).GT.0.001D0*PG) THEN - IF(IDIR.NE.-1) THEN - SCALE=SQRT(SCALE) - IDIR=-1 - END IF -C -C Neutral atomic pressures are too high. Scale them down until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)-LOG(SCALE) - END DO - GOTO 9 - ELSE IF(B(1).LT.-0.001D0*PG) THEN - IF(IDIR.NE.1) THEN - SCALE=SQRT(SCALE) - IDIR=1 - END IF -C -C Neutral atomic pressures are too low. Scale them up until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)+LOG(SCALE) - END DO - GOTO 9 - END IF - -c IF(B(1).GT.0.02D0*PG) THEN -c IF(IDIR.NE.1) THEN -c SCALE=SQRT(SCALE) -c IDIR=1 -c END IF -cC -cC Neutral atomic pressures are too high. Scale them down until -cC partical conservation equation will become negative -cC -c DO ISPEC=1,NLIST-1 -c J=0 -c DO I=1,NEL(ISPEC) -c J=J+NAT(I,ISPEC) -c END DO -c write(*,*) ISPEC,SPLIST(ISPEC),J,NCH(ISPEC) -c KT(ISPEC)=KT(ISPEC)*SCALE**J -c IT(ISPEC)=IT(ISPEC)*SCALE**NCH(ISPEC) -c END DO -c GOTO 9 -c ELSE IF(B(1).LT.-0.02D0*PG) THEN -c IF(IDIR.NE.-1) THEN -c SCALE=SQRT(SCALE) -c IDIR=-1 -c END IF -cC -cC Neutral atomic pressures are too low. Scale them up until -cC partical conservation equation will become negative -cC -c DO ISPEC=1,NLIST-1 -c J=0 -c DO I=1,NEL(ISPEC) -c J=J+NAT(I,ISPEC) -c END DO -c KT(ISPEC)=KT(ISPEC)/SCALE**J -c IT(ISPEC)=IT(ISPEC)/SCALE**NCH(ISPEC) -c END DO -c GOTO 9 -c END IF - -c do j=1,NEQ -c write(*,*) J,P(J),PG -c enddo -c write(*,*) B(1),PG - CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT, - * NEL,IAT,INDZAT,ABUND,KT,IT) -c DO I=1,NEQ-1 -c WRITE(*,FORMAT202) SPLIST(INDSP(I)),(A(I,J),J=1,NEQ-1),B(I) -c END DO -c stop -C -C================================================================ -C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == -C================================================================ - IF(PRINT) THEN - WRITE(*,200) NGIT - 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5/) - KK=MIN(NFIELDS,NEQ-1) - WRITE(*,FORMAT201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' - DO I=1,KK-1 - DO J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - END DO - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) - END DO - DO J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - END DO - AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) - NAMET='e-' - WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) - WRITE(*,'(/)') - END IF -c stop -C -C Save a copy of the RHS for future step refinement -C - DO I=1,NEQ - RHS(I)=B(I) - END DO - RHSTOT=myDASUM(NEQ,RHS,1) -C -C Solve linear system for corrections -C In order not to solve for Pelect, one should use NEQ-1 as the first -C argument. NEQ solves the whole system including electron pressure -C -c -c Using LAPACK routine -c -c open(unit=4,file='dump.bin',form='UNFORMATTED') -c write(4) NEQ -c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) -c write(4) (B(i),i=1,NEQ) -c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) - CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, - * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, - * WORK,IWORK,INFO) -c stop - CALL xDCOPY(NEQ,BB,1,B,1) -c DO I=1,NEQ -c B(I)=BB(I) -c ENDDO -c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) -c -c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) - IF(INFO.NE.0) THEN - IF(REPEAT.LT.2) THEN - DO J=1,NEQ-1 - P(J)=P(J)-0.01D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE IF(REPEAT.LT.4) THEN - DO J=1,NEQ-1 - P(J)=P(J)+0.01D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE - WRITE(*,*) 'lnGAS: DGESVX failed to solved for corrections to' - WRITE(*,*) ' the partial pressures. Matrix is degenerate' - WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC - IF(INFO.EQ.NEQ) THEN - WRITE(*,*) ' Pg=',PG,', INFO=',INFO, - * ', Element: e-', - * ', Iter=',NGIT,' EQUED=',EQUED - ELSE - WRITE(*,*) ' Pg=',PG,', INFO=',INFO, - * ', Element: ',SPLIST(INDSP(INFO)), - * ', Iter=',NGIT,' EQUED=',EQUED - END IF - CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST,IATOM,INDSP, - * NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - open(unit=4,file='dump.bin',form='UNFORMATTED') - write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) - close(4) - WRITE(*,*) ' Matrix and the RHS were dumped to file dump.bin' - STOP -c CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, -c * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, -c * WORK,IWORK,INFO) -c CALL xDCOPY(NEQ-1,BB,1,B,1) -cc DO I=1,NEQ -cc B(I)=BB(I) -cc END DO -c PTOT=0.D0 -c DO J=1,NEQ-1 -c PTOT=PTOT+exp(P(J)-B(J)) -c END DO -c PE=MAX(PG-PTOT,1.D-20) -c Pe=log(Pe) - END IF - END IF - REPEAT=0 -c IF(INFO.NE.0) THEN -c WRITE(*,*) 'lnEOS: LINEQ failed to solved for corrections to' -c WRITE(*,*) ' the partial pressures. Matrix is degenerate' -c WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC -c WRITE(*,*) ' Pg=',PG,', INFO=',INFO, -c * ', Element: ',SPLIST(INDSP(INFO)), -c * ', Iter=',NGIT,' EQUED=',EQUED -cc open(unit=4,file='dump.bin',form='UNFORMATTED') -cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) -cc close(4) -cc write(1) 0 -cc close(1) -c IF(PRINT) THEN -cc close(4) -c STOP -c END IF -cc DO J=1,NEQ -cc P(J)=MAX(P(J)+0.1D0,-115.d0) -cc write(*,*) J,P(J),B(J),B(J)*FACTOR -cc END DO -c write(*,*) P(INFO),B(INFO),B(INFO)*FACTOR -c P(INFO)=MAX(P(INFO)+0.1D0,-115.d0) -c PRINT=.TRUE. -c GO TO 9 -c END IF -c -C================================================================= -C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == -C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == -C== FROM THE LINEARIZATION PROCEDURE. == -C================================================================= - DELMAX=-200.0D0 - KMAX=1 - DO K=1,JATOM -c write(*,*) K,P(K),B(K) - ISPEC=INDSP(K) -c DP=ABS(P(K)) - DELP=ABS(B(K)) -c IF(DP.GT.1.D-10) DELP=DELP/DP - IF(DELP.GT.DELMAX) THEN - NAMEMX=SPLIST(ISPEC) - DELMAX=DELP - KMAX=K - END IF - END DO -c DPE=ABS(P(NEQ)) - DELPE=ABS(B(NEQ)) -c IF(DPE.GT.1.D-10) DELPE=DELPE/DPE - IF(DELPE.GT.DELMAX) THEN - NAMEMX=ENAME - DELMAX=DELPE - KMAX=NEQ - END IF -c write(*,*) KMAX,EXP(P(KMAX)),EXP(B(KMAX)),P(KMAX),B(KMAX) -C -C Under-relaxation factor -C - FACTOR=0.2D0/(DELMAX+0.2D0) - DO K=1,JATOM -C -C Apply corrections -C - DP=B(K)*FACTOR -c DP=10.D0*DP/MAX(10.D0,ABS(DP)) - PNEW=P(K)-DP - P(K)=MAX(PNEW,-115.D0) - END DO - DP=B(NEQ)*FACTOR -c DP=10.D0*DP/MAX(10.D0,ABS(DP)) - PENEW=PE-DP - PE=MAX(PENEW,-115.D0) -C================================================================ -C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == -C================================================================ - PTOT=EXP(PE) - PQ=0.0D0 - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) - END DO - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) -c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) - END DO -c stop - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(EXP(PE)-PQ)/PG -c write(*,*) DELMAX,DPTOT,DPQ - IF(PRINT) THEN - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), - * PTOT/TEMP/KBOL,DPTOT,EXP(PE)/TEMP/KBOL,DPQ,FACTOR - 203 FORMAT(I10,2X,A8,1P,9E11.3) - END IF -c write(*,*) NGIT,TOL,DPTOT,DELMAX,PTOT,PG - IF((RHSTOT.GT.TOL.OR.DPTOT.GT.TOL.OR.DELMAX.GT.TOL) - * .AND.NGIT.LT.MAXIT) GO TO 7 -C -C Bottom of the loop in which linearized equations are solved recursively. -C -C================================================================ -C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= -C================================================================ -c write(*,*) RHSTOT,DELMAX,DPTOT,DPQ,TOL - PTOT=EXP(PE) - PD=0.0D0 - PU=0.0D0 - PQ=0.0D0 - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) - END DO - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PD=PD+NTOT(ISPEC)*PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - PU=PU+AWT(ISPEC)*PP(ISPEC) -c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) - END DO - PE=EXP(PE) - DO J=1,JATOM - P(J)=EXP(P(J)) - END DO - PP(NLIST)=PE - PDTOT=PD+PE - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PQ-PE)/PG - GMU=PU/PTOT - ND=PTOT/(TEMP*KBOL) - RHO=ND*GMU*HMASS - XNE=PE/(TEMP*KBOL) -C================================================================ -C== WRITE OUT FINAL PARTIAL PRESSURES == -C================================================================ - IF(PRINT) THEN - write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, - # '' in element:'',A)') NGIT,DELMAX,NAMEMX - WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ - # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP,PG - WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, - # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ - # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', - # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''/ - # '' # Species Abundance Initial P Final P'', - # '' IT KT pf''//)') - # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO - NSP1=NLIST - DO 35 ISPEC=1,NLIST-1 - IF(TYPE(ISPEC).NE.1) THEN - WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), - # IT(ISPEC),KT(ISPEC),PART(ISPEC) - 206 FORMAT(I3,1X,A8,11X,1P,5E11.3) - ELSE - J=IAT(ISPEC) - WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), - # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) - 207 FORMAT(I3,1X,A8,1P,6E11.3) - END IF - 35 CONTINUE - WRITE(*,206) NSP1,ENAME,PE0,EXP(PE) - END IF -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C -2222 continue - PNOTE=0.0 - DO 36 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN -c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) - XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) - ELSE - XNPF(ISPEC)=0.0 - END IF - PFUNC(ISPEC)=PART(ISPEC) - ELSE - XNPF(ISPEC)=0. - PFUNC(ISPEC)=1. - END IF - PNOTE=PNOTE+PP(ISPEC) -c write(*,'(I4,2E12.4,2X,A)') ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) -c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) - 36 CONTINUE - XNPF(NLIST)=XNE - PFUNC(NLIST)=1.0 - XTOTAL=PD/(TEMP*KBOL) - XNA=PNOTE/(TEMP*KBOL) -c write(*,*) 'Pg,PD,PNOTE,PE,PNOTE+PE',Pg,PD,PTOT,PE,PNOTE+PE - Pgnew=Ptot -C - RETURN - END - - -C========================================================================= -C MOLCON: Returns equilibrium constant and partition function for a given -C molecule and temperature. -C -C Inputs: -C SPNAME [character(*)] Name of molecule, chosen from SPLIST below. -C T [real] Temperature (in K) at which EQK and PART are to be found. -C NTOT [real] Total number of atoms in the molecule. -C RATIOM [real] Logarithm (base 10) of mass ratio (in g^(natoms-1)): -C ratiom = Sum{log10(Atomic Masses)} - log10(Sum{Atomic Masses}) -C QPRD [double] Logarithm of product of atomic partition functions: -C qprd = Sum{log10(Atomic Partition Functions)} -C -C Outputs: -C EQK [real] Equilibrium constant (in dynes/cm/cm) at temperature T, -C calculated from dissociation energy and partition function. -C PART [real] Partition function at temperature T, calculated from -C expressions in the references cited below. -C -C References: -C For diatomic molecules: Sauval & Tatum (1984, ApJS, 56, 193). -C - SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, - * BARKLEM) -C - INCLUDE 'SIZES.EOS' -C - INTEGER MSPEC,NTOT - DOUBLE PRECISION KERG,KEV - DOUBLE PRECISION RATIOM,QPRD,PION,D0 - PARAMETER (KERG=1.38065D-16,KEV=KERG/1.60219D-12) - PARAMETER (CONST=25947.256) -C - REAL T - DOUBLE PRECISION TLIM,TH,LOGTH,EQK,PART,Qm_spln,Kp_spln -c DOUBLE PRECISION EQK_ST - LOGICAL BARKLEM -C -C Combine equilibrium constant coefficients into one large array. -C - PARAMETER (MSPEC=424) - PARAMETER (NEQCOE=7) - DOUBLE PRECISION COEF(NEQCOE,MSPEC) - DOUBLE PRECISION C01(NEQCOE,50),C02(NEQCOE,50), - * C03(NEQCOE,50),C04(NEQCOE,50), - * C05(NEQCOE,50),C06(NEQCOE,50), - * C07(NEQCOE,50),C08(NEQCOE,50), - * C09(NEQCOE,24) - EQUIVALENCE (C01(1,1),COEF(1, 1)),(C02(1,1),COEF(1, 51)) - EQUIVALENCE (C03(1,1),COEF(1,101)),(C04(1,1),COEF(1,151)) - EQUIVALENCE (C05(1,1),COEF(1,201)),(C06(1,1),COEF(1,251)) - EQUIVALENCE (C07(1,1),COEF(1,301)),(C08(1,1),COEF(1,351)) - EQUIVALENCE (C09(1,1),COEF(1,401)) -C -C Combine partition function coefficients into one large array. -C - PARAMETER (NPCOEF=11) - DOUBLE PRECISION PCOEF(NPCOEF,MSPEC) - DOUBLE PRECISION P01(NPCOEF,50),P02(NPCOEF,50), - * P03(NPCOEF,50),P04(NPCOEF,50), - * P05(NPCOEF,50),P06(NPCOEF,50), - * P07(NPCOEF,50),P08(NPCOEF,50), - * P09(NPCOEF,24) - EQUIVALENCE (P01(1,1),PCOEF(1, 1)),(P02(1,1),PCOEF(1, 51)) - EQUIVALENCE (P03(1,1),PCOEF(1,101)),(P04(1,1),PCOEF(1,151)) - EQUIVALENCE (P05(1,1),PCOEF(1,201)),(P06(1,1),PCOEF(1,251)) - EQUIVALENCE (P07(1,1),PCOEF(1,301)),(P08(1,1),PCOEF(1,351)) - EQUIVALENCE (P09(1,1),PCOEF(1,401)) -C - CHARACTER SPNAME*(*),SPLIST(MSPEC)*(SPCHAR) - SAVE -C -C Molecular species list from NextGen models (Allard & Hauschildt). -C See old/eos.4.f for molecular species list from Sauval & Tatum (1984). -C - DATA SPLIST/ - * 'H2 ','CO ','H2O ','OH ','N2 ', - * 'SiO ','HS ','H2S ','NH ','SiH ', - * 'CH ','H2+ ','NO ','MgH ','HCl ', - * 'SiS ','AlOH ','NH2 ','AlH ','CN ', - * 'CO2 ','SO ','TiO ','S2 ','FeH ', - * 'NH3 ','HCN ','HCO ','O2 ','CH2 ', - * 'HF ','H3+ ','CaH ','Al2O ','AlO ', - * 'CH3 ','SiH2 ','MgO ','C2 ','TiO2 ', - * 'VO2 ','NaH ','AlCl ','AlF ','VO ', - * 'CS ','MgOH ','PO2 ','CaOH ','PH2 ', - * 'C2H ','ScO ','AlO2H ','AlS ','FeO ', - * 'CrO ','CH4 ','NS ','SO2 ','SiN ', - * 'OH- ','ZrO ','NO+ ','ZrO2 ','BO ', - * 'SiO2 ','HBO ','SiC ','YO2 ','TiS ', - * 'HBO2 ','C2H2 ','OCS ','ZrO+ ','NaOH ', - * 'CaCl ','AlOF ','YO ','NaCl ','C2O ', - * 'CHP ','HS- ','H2- ','TiH ','PH3 ', - * 'MgS ','TiO+ ','LaO2 ','Si2 ','SiH4 ', - * 'BH2 ','AlOCl ','LaO ','C2N ','AlBO2 ', - * 'KCl ','SiH- ','CaF ','CaO2H2 ','KOH ', - * 'CN- ','Al2O2 ','BaOH ','SrOH ','BO2 ', - * 'SiF ','CH- ','C3 ','C2- ','MgO2H2 ', - * 'BeOH ','HBS ','SiC2 ','FeO2H2 ','CrO2 ', - * 'BeH2O2 ','BH3 ','NaCN ','BeH2 ','Si2N ', - * 'CaCl2 ','NaBO2 ','C3H ','OBF ','CS2 ', - * 'LiOH ','Al2 ','LiCl ','TiOCl ','C2H4 ', - * 'CHCl ','TiCl ','AlOF2 ','KBO2 ','Si2C ', - * 'CHF ','BO- ','AlO2 ','BaO2H2 ','OTiF ', - * 'CS- ','C2N2 ','SrO2H2 ','ClCN ','AlClF ', - * 'KCN ','AlCl2 ','BaCl2 ','AlF2 ','MgCl2 ', - * 'FeO- ','BO2H2 ','SiH3Cl ','FeCl2 ','Si3 ', - * 'SiH3F ','CH3Cl ','SrCl2 ','CaF2 ','TiF2 ', - * 'LiBO2 ','MgClF ','BeBO2 ','C2HCl ','TiCl2 ', - * 'C4 ','H3BO3 ','MgF2 ','BaClF ','BeF2 ', - * 'C2HF ','BeCl2 ','TiOCl2 ','ZrCl2 ','BaF2 ', - * 'BeC2 ','Be2O ','SrF2 ','ZrF2 ','FeF2 ', - * 'P4 ','SiH2F2 ','H3O+ ','C5 ','TiF3 ', - * 'TiCl3 ','ZrCl3 ','Na2Cl2 ','Na2O2H2 ','Be3O3 ', - * 'K2Cl2 ','K2O2H2 ','ZrCl4 ','Na2C2N2 ','ZrF4 ', - * 'Li2O2H2 ','CrH ','Li2 ','B2 ','F2 ', - * 'Na2 ','Mg2 ','P2 ','Cl2 ','K2 ', - * 'Cu2 ','As2 ','Se2 ','Sb2 ','Te2 ', - * 'I2 ','Cs2 ','He2+ ','C2+ ','N2+ ', - * 'O2+ ','Ne2+ ','P2+ ','S2+ ','LiH ', - * 'BeH ','BH ','PH ','KH ','MnH ', - * 'CoH ','NiH ','CuH ','ZnH ','GaH ', - * 'GeH ','AsH ','SeH ','HBr ','RbH ', - * 'SrH ','AgH ','CdH ','InH ','SnH ', - * 'SbH ','TeH ','HI ','CsH ','BaH ', - * 'YbH ','PtH ','AuH ','HgH ','TlH ', - * 'PbH ','BiH ','HeH+ ','BeH+ ','CH+ ', - * 'NH+ ','OH+ ','HF+ ','NeH+ ','MgH+ ', - * 'AlH+ ','SiH+ ','PH+ ','SH+ ','HCl+ ', - * 'ZnH+ ','HBr+ ','CdH+ ','HgH+ ','CF ', - * 'CP ','CCl ','CSe ','CBr ','RhC ', - * 'IrC ','PtC ','CN+ ','CO+ ','BN ', - * 'NF ','AlN ','PN ','NCl ','TiN ', - * 'AsN ','SeN ','ZrN ','NS+ ','LiO ', - * 'BeO ','FO ','NaO ','PO ','ClO ', - * 'KO ','CaO ','MnO ','NiO ','CuO ', - * 'GaO ','GeO ','AsO ','SeO ','BrO ', - * 'RbO ','SrO ','NbO ','InO ','SnO ', - * 'SbO ','TeO ','IO ','BaO ','TbO ', - * 'LuO ','HfO ','TaO ','WO ','PtO ', - * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ', - * 'PO+ ','SO+ ','AsO+ ','TaO+ ','LiF ', - * 'BeF ','BF ','NaF ','MgF ','PF ', - * 'SF ','KF ','ScF ','MnF ','NiF ', - * 'CuF ','ZnF ','GaF ','GeF ','AsF ', - * 'SeF ','BrF ','RbF ','SrF ','YF ', - * 'AgF ','CdF ','InF ','SnF ','SbF ', - * 'IF ','CsF ','BaF ','LaF ','HoF ', - * 'YbF ','LuF ','HgF ','TlF ','PbF ', - * 'LiNa ','AsP ','SbP ','BeS ','BS ', - * 'PS ','CaS ','ScS ','CrS ','CuS ', - * 'GeS ','AsS ','SeS ','SrS ','YS ', - * 'SnS ','TeS ','BaS ','LaS ','PbS ', - * 'BiS ','BeCl ','BCl ','MgCl ','SiCl ', - * 'PCl ','ScCl ','MnCl ','FeCl ','CuCl ', - * 'ZnCl ','GaCl ','GeCl ','AsCl ','SeCl ', - * 'BrCl ','RbCl ','SrCl ','YCl ','AgCl ', - * 'CdCl ','InCl ','SnCl ','SbCl ','ICl ', - * 'CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', - * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ', - * 'KBr ','SiTe ','GeTe ','KI '/ -C -C Dissociation energy (first column, in eV) and equilibrium constant -C coefficients. See the file "atomiz.notes" for the information on the -C origin of the dissociation energies. The polynomial fit coefficients -C for the equilibrium constants were determined with "ng_kfit.pro" and -C are meant to reproduce the constants used in constructing the NextGen -C models. The NextGen equilibrium constants were fit over the temperature -C range 1600 < T < 7730 K. The fits are likely to diverge rapidly from -C the truth outside this temperature range. -C Equilibrium constants may be constructed from the coefficients using: -C -C log10(Kp) = Sum{i=2,7}{COEF(i)*log10(THETA)**(i-2)} - COEF(1)*THETA -C - DATA C01/ - * 4.4781, 12.1354, -0.7752, -0.7821, 0.1464, 0.1603, -0.0626, H2 - * 11.0920, 13.2368, -0.8342, -0.0477, -0.2923, -0.4557, 0.6108, CO - * 9.6221, 24.7774, -2.3428, 1.6868, -1.2845, -2.9925, 3.6555, H2O - * 4.3920, 11.8016, -0.8507, -0.5193, 0.0502, -0.3409, 0.4836, OH - * 9.7594, 12.8868, -0.8813, 0.2639, -1.5912, 1.5866, -0.5407, N2 - * 8.2600, 12.9252, -0.7608, -0.3541, 1.5620, -3.5952, 2.5962, SiO - * 3.5500, 11.4382, -0.7816, -0.4659, 0.4314, -1.2144, 0.9648, HS - * 7.5946, 23.8543, -0.9525, -0.8118, 0.2051, -1.0299, 1.1555, H2S - * 3.4700, 11.4658, -0.7258, -0.6418, -0.0442, 0.2836, -0.1618, NH - * 3.0600, 11.2595, -0.6962, -0.6435, 0.6663, -0.3357, -0.4151, SiH - * 3.4650, 11.5333, -0.5255, -0.7105, 0.2264, -0.9271, 0.9577, CH - * 2.6508, 15.8052, 33.7578, 34.5956, 27.3455, 16.6214, 9.9717, H2+ - * 6.4968, 11.9347, -0.7596, 0.0953, -0.9731, 0.8265, -0.2151, NO - * 1.3400, 10.2911, -0.3698, -0.0655, -2.9771, 6.1325, -4.3869, MgH - * 4.4336, 11.9041, -0.8281, -0.6163, 0.1580, -0.5068, 0.5164, HCl - * 6.4200, 12.6363, -0.7355, 0.0488, 0.8442, -2.0131, 1.3603, SiS - * 10.1252, 25.2575, -0.6810, -0.3051, -1.5765, 2.7536, -1.8355, AlOH - * 7.4400, 23.7389, -1.0179, -0.9947, -1.4353, 3.2530, -1.9224, NH2 - * 3.0600, 11.4907, -0.4322, -0.6561, -0.5978, 2.4923, -2.4038, AlH - * 7.7600, 12.4438, -0.4756, -0.4909, -1.4623, 2.6823, -1.5396, CN - * 16.5382, 26.9571, -0.7464, -0.4921, -0.8506, -0.1365, 0.2358, CO2 - * 5.3590, 12.3380, -0.4956, -0.2251, -0.1907, -0.2038, 0.2579, SO - * 6.8700, 11.9229, -1.4044, 0.7899, -0.7317, -0.0193, -0.4994, TiO - * 4.3693, 12.3190, -0.5050, -0.0290, -0.0266, -0.6002, 0.4572, S2 -c * 2.4100, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH -c Dissociation energy from Dulick 2003 - * 1.5980, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH - * 12.1388, 36.6661, -1.4062, -0.9258, -1.6969, 0.6005, 1.2302, NH3 - * 13.2363, 25.1318, -0.5532, -0.0850, -0.9817, 0.6676, 0.3054, HCN - * 11.8560, 24.6414, -0.9415, -0.1856, -0.2948, -0.1630, 0.5836, HCO - * 5.1156, 12.8758, -0.4856, -0.5054, -0.0776, -0.0713, 0.2369, O2 - * 7.9400, 23.8609, -1.0762, -0.4928, -0.4092, 0.0031, 0.3761, CH2 - * 5.8690, 12.2896, -0.9180, -0.6238, 0.1243, -0.3525, 0.4767, HF -c * 0.0000, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ - * 4.3730, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ - * 1.7000, 10.1982, -0.9309, 1.8315, -5.6059, 6.9571, -3.5023, CaH - * 10.9653, 24.8807, -0.0033, 0.4796, -1.6979, 3.5631, -2.5414, Al2O - * 5.2700, 12.2132, -0.5246, -0.1918, -0.6810, 1.7287, -1.5839, AlO - * 12.6885, 36.6540, -1.3373, -1.0064, -0.5880, -0.2362, 0.8764, CH3 - * 0.0000, 17.8513,-15.5361,-17.6144,-13.1604, -6.4819, -5.6361, SiH2 - * 3.5300, 10.7940, 0.0122, 1.1189, -1.8758, 2.9976, -2.7758, MgO -c * 6.2100, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 - * 6.2970, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 -c * 6.3710, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 - * 13.2915, 25.9340, -1.4243, 1.6519, -0.7240, -0.7271, 0.7518, TiO2 - * 12.9619, 25.9238, -1.2927, 1.3710, -2.4073, 2.2875, -0.5486, VO2 - * 1.8800, 10.7184, -0.3642, 0.7843, -6.5309, 13.2912, -9.9502, NaH - * 5.1200, 11.8277, -0.3468, -1.0735, 1.8038, -1.7748, 0.4333, AlCl - * 6.8900, 12.2422, -0.4905, -0.4198, 0.0242, 0.3868, -0.5765, AlF - * 6.4100, 12.8108, -0.5811, -0.7895, -2.6766, 8.5158, -6.9993, VO - * 7.3550, 12.8487, -0.7627, -0.2538, 1.5240, -4.0119, 3.0234, CS - * 8.0735, 23.3256, -0.5884, 0.3637, -2.4401, 3.3936, -1.7121, MgOH - * 11.7451, 25.2051, -0.9105, 1.0031, -0.7207, -1.1064, 1.6239, PO2 - * 8.7035, 23.1900, -1.0964, 2.5340, -5.9823, 5.3416, -1.1946, CaOH - * 6.4895, 23.0863, -1.3781, 0.2539, -0.6746, -1.2341, 1.5623/ PH2 - DATA C02/ - * 12.2087, 24.9752, -0.3204, -0.5640, -0.8997, 1.6927, -0.7771, C2H - * 6.9600, 12.5225, -1.2695, 1.7628, -2.0543, -1.2215, 2.3706, ScO - * 15.6364, 37.7022, -0.5885, -0.0823, -1.7283, 3.0502, -2.0176, AlO2H - * 3.8400, 11.9140, -0.5187, -0.1193, -0.3886, 1.1704, -1.2299, AlS - * 4.2000, 12.5326, -1.0657, 1.0360, -1.5641, 0.9560, -0.3218, FeO - * 4.4000, 11.0587, -1.3926, 1.4461, -2.1552, 3.3409, -3.1078, CrO - * 17.2173, 49.9426, -0.9720, -2.4957, -0.0017, -2.3299, 3.1042, CH4 - * 4.8000, 11.9223, -0.6951, 0.1870, -0.7158, 0.4121, 0.0296, NS - * 11.1405, 25.9246, -0.5809, 0.0734, -0.3333, 0.1699, 0.0529, SO2 - * 6.6880, 14.0972, 4.2904, 4.9608, 2.9390, 3.9789, 0.8908, SiN - * 4.7600, 19.9888, -6.7088, -4.3846, -2.8142, -2.3004, -0.3157, OH- - * 7.8500, 12.4674, -1.1280, 0.0368, 0.2221, 1.1043, -1.8804, ZrO - * 10.8500, 17.5169, 33.0097, 36.2110, 26.7396, 15.2392, 11.4130, NO+ - * 14.4650, 25.6324, -1.5339, 1.1586, -0.9355, 1.6114, -1.2154, ZrO2 - * 8.2800, 12.6246, -0.6966, -0.3874, 0.2531, -0.7582, 0.5307, BO - * 13.0355, 26.5610, -0.2891, 0.3006, -0.4009, 0.5864, -0.4006, SiO2 - * 12.7425, 25.2283, -0.4780, -0.3611, -0.2189, -0.2108, 0.5883, HBO - * 4.6400, 11.8909, -0.8762, 0.1138, 0.0665, -0.5226, 0.3331, SiC - * 15.2000, 25.8617, -1.4050, -0.3896, 1.0805, 2.9269, -3.7531, YO2 - * 4.7500, 11.6628, -1.4463, 1.3742, -0.8127, -0.4623, 0.2288, TiS - * 19.0991, 38.4541, -0.7808, -0.4220, -0.9239, 1.0793, -0.2304, HBO2 - * 16.9704, 37.7481, -0.2529, -1.0622, -0.1485, -0.7058, 1.1910, C2H2 - * 14.3762, 26.3815, -0.1712, 0.1197, 0.0059, -0.9891, 1.1946, OCS - * 0.0000, 2.5576, -0.5567, -4.5109, -4.3690, -0.1528, -3.1319, ZrO+ - * 8.0150, 23.3420, -0.6139, 1.4091, -6.8466, 13.0407, -9.2977, NaOH - * 4.0900, 10.6268, -1.1367, 2.5278, -5.6022, 4.8741, -1.1616, CaCl - * 12.9003, 25.5751, -0.0730, 0.2808, -1.1757, 2.3733, -1.6726, AlOF - * 7.2900, 12.4422, -1.3547, 1.3087, 0.1688, -5.4106, 5.1158, YO - * 4.2300, 11.0864, -0.4463, 1.1926, -7.5820, 15.2552,-11.1116, NaCl - * 14.5371, 25.6134, -0.0508, 0.3710, -0.6246, -0.7682, 0.5868, C2O - * 11.4442, 24.7107, -0.5678, -0.0389, 1.0076, -4.6514, 4.3893, CHP - * 3.7900, 19.0227, -8.0668, -5.9821, -3.8685, -3.1838, -1.0364, HS- - * 0.7300, 19.7162, -5.0018, -2.7680, -1.2845, -0.9859, -0.3380, H2- - * 2.1200, 12.4717, 0.1601, 1.4596, -0.2012, 5.0788, -4.5487, TiH - * 9.7800, 35.8044, -1.3937, -0.2650, -0.6732, -2.5437, 2.9710, PH3 - * 2.4000, 11.3146, -0.5595, 0.3619, -2.0065, 3.8766, -2.9900, MgS -C 30-dec-2008 NP: added the dissociation energy from NIST -C - * 0.0000, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ -C * 13.6890, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ - * 21.1510, 31.0805, 10.7070, 12.8687, 10.5799, 6.4414, 3.6171, LaO2 - * 3.2100, 12.1817, -0.7102, -0.2403, 1.1042, -1.3644, 0.3198, Si2 - * 13.2716, 48.6914, -1.0602, -1.2802, -0.8603, 0.1159, -0.0701, SiH4 - * 8.2349, 24.0157, -0.6514, -0.6064, -0.6542, 0.9096, -0.5839, BH2 - * 10.9011, 25.1839, -0.1060, 0.2530, -1.1850, 2.3355, -1.6111, AlOCl - * 8.2300, 12.1920, 0.1751, -0.7678, -1.3836, 1.7704, -0.0265, LaO - * 14.0629, 25.1475, -0.2270, 0.7024, -0.8499, 0.4583, 0.1889, C2N - * 20.0747, 38.6719, -0.2664, 0.2782, -1.2642, 1.6020, -0.5248, AlBO2 - * 4.3400, 10.9561, -0.8720, 3.4218,-12.2306, 18.7863,-11.1011, KCl - * 3.2300, 19.3359, -5.7570, -3.5853, -1.3882, -2.3313, -0.4930, SiH- - * 5.4800, 11.0459, -0.8574, 2.3137, -4.6777, 4.4532, -1.1716, CaF - * 17.8875, 47.4921, -1.1390, 2.7534, -7.2248, 6.3242, -1.1381, CaO2H2 - * 8.1892, 23.3129, -1.0581, 3.5131,-11.3115, 16.9078, -9.8867/ KOH - DATA C03/ - * 10.3100, 21.7682, -5.8992, -3.8627, -4.0284, 1.2924, -2.5856, CN- - * 16.1405, 37.9519, -0.0230, 0.6639, -2.4910, 5.5385, -4.2945, Al2O2 - * 9.0621, 23.3478, -2.1422, 1.7058, -1.6807, 10.3429,-14.0183, BaOH - * 8.6837, 23.1042, -1.2656, 3.2436, -7.2017, 6.5067, -1.7129, SrOH - * 13.9839, 25.6721, -0.0784, 0.0544, -0.2755, 0.6140, -0.3673, BO2 - * 5.5700, 12.0158, -0.5187, -0.1216, 0.6738, -0.6377, 0.1588, SiF -C -C 30-dec-2008 NP: added dissociation energy as dissociation energy of CH -C (3.465eV) + electron affinity of CH (1.238eV from NIST) - * 0.0000, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- -C * 4.7030, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- - * 13.8610, 26.3081, -1.3134, 0.1185, -0.0461, -0.4056, 0.8088, C3 - * 8.4800, 21.1413, -5.8697, -3.3745, -2.7491, -1.8902, -0.2441, C2- - * 17.1545, 48.1845, -0.5683, 0.1125, -3.0973, 4.3727, -2.1978, MgO2H2 - * 9.3961, 23.7967, -0.6500, 0.2061, -1.9381, 2.1259, -0.6451, BeOH - * 10.4305, 24.8357, -0.4930, -0.4550, 0.8862, -2.7257, 2.4025, HBS - * 13.1966, 25.7392, 0.0961, -0.7979, -0.1515, 4.2750, -4.6336, SiC2 - * 17.4231, 48.8561, -0.4831, 0.9575, -1.9798, -0.0476, 1.2346, FeO2H2 - * 10.0930, 25.0689, -1.5784, 2.2605, -3.1152, 3.7375, -2.5596, CrO2 - * 20.0817, 49.3051, -0.2203, 0.6123, -1.9159, 3.0362, -0.6588, BeH2O2 - * 11.4541, 36.8342, -1.3068, -1.2283, -0.7130, -0.1039, 0.8121, BH3 - * 12.5346, 24.2744, -0.4230, 2.1003, -7.6565, 14.5171,-10.4377, NaCN - * 6.5483, 23.5736, -0.7830, -0.0881, -2.2398, 2.7050, -1.5244, BeH2 - * 10.1248, 24.8268, -0.3784, 0.5561, -0.7324, 1.7508, -1.6977, Si2N - * 9.3132, 22.5681, -0.7730, 3.2979, -6.3686, 5.5210, -0.9987, CaCl2 - * 18.8913, 37.0212, -0.3881, 1.7934, -7.5472, 14.9782,-11.0505, NaBO2 - * 0.0000, 19.8338,-46.6804,-50.9308,-35.9059,-13.5611,-23.8103, C3H - * 15.5315, 26.0301, -0.1824, 0.0109, -0.3944, 0.5184, -0.0882, OBF - * 11.9993, 26.2368, -0.1708, 0.2491, 0.4220, -2.2962, 2.2409, CS2 - * 8.9381, 23.5703, -0.6263, 1.0060, -4.3983, 7.4665, -4.8955, LiOH - * 1.5500, 11.3681, -0.1946, -0.0669, -2.3347, 5.3477, -4.0343, Al2 - * 4.8400, 11.3090, -0.5602, 0.5886, -3.9705, 7.3873, -5.2571, LiCl - * 11.3225, 25.4462, -1.0487, 1.8142, -1.5110, 0.4282, -0.0240, TiOCl - * 23.3326, 62.7915, -1.3095, -1.6903, -0.9624, -1.6171, 2.5521, C2H4 - * 7.4689, 23.8059, -0.5629, 0.0019, -0.3896, -0.7781, 0.3890, CHCl - * 6.6900, 14.8883, 5.3193, 8.9551, 3.7271, 5.1452, 1.0391, TiCl - * 19.2284, 37.1933, 0.1308, -0.0614, -0.9981, 2.9770, -2.1833, AlOF2 - * 18.9713, 36.8674, -0.8338, 3.8816,-11.3916, 16.8414, -9.6911, KBO2 - * 11.2271, 25.9412, 0.1074, -0.8813, -0.2594, 4.4112, -4.4861, Si2C - * 9.2183, 24.5270, -0.6453, -1.0757, -0.7155, 2.2944, -1.4513, CHF - * 0.0000, 11.8175,-29.4442,-30.6402,-22.9279,-13.1209, -8.8023, BO- - * 10.9760, 27.6834, 5.5082, 6.6402, 5.5692, 2.7324, 1.9375, AlO2 - * 18.0802, 47.0050, -2.3587, 2.3466, -2.2753, 8.4432,-11.3032, BaO2H2 - * 12.8526, 25.8889, -1.0260, 1.8361, -1.5017, 0.3478, 0.0486, OTiF - * 6.5000, 20.6745, -7.9942, -5.7057, -2.6759, -6.1649, 1.2656, CS- - * 21.5636, 39.0495, -0.1190, 0.7088, -1.5184, 0.4914, 0.9277, C2N2 - * 17.5958, 46.9386, -1.3295, 3.5725, -8.4710, 7.5694, -1.8456, SrO2H2 - * 12.2076, 25.3442, -0.0379, -0.1189, -0.8276, 1.3188, -0.6986, ClCN - * 10.6135, 23.6489, -0.5207, 0.0519, -0.6538, 1.9149, -1.5058, AlClF - * 12.5010, 24.1386, -0.8692, 4.1888,-11.7377, 17.1662, -9.8522, KCN - * 8.8688, 23.5425, -0.5528, 0.0031, -0.7346, 2.3344, -1.9878, AlCl2 - * 9.6070, 22.2204, -2.5275, 2.8555, -1.4987, 7.7865,-11.3039, BaCl2 - * 12.3143, 24.3964, -0.4940, 0.0699, -0.5475, 1.6261, -1.2695, AlF2 - * 8.1536, 22.9187, -0.1815, 0.6847, -2.4792, 4.3296, -2.7691/ MgCl2 - DATA C04/ - * 0.0000, 17.5598,-16.6727,-14.0707,-13.0780, -5.4193, -4.7856, FeO- - * 20.4537, 49.9913, -0.5362, -0.7176, -1.2169, 1.1206, -0.3773, BO2H2 - * 14.1133, 48.5194, -0.8436, -1.0629, -0.7362, 0.3080, -0.3403, SiH3Cl - * 8.3239, 23.6272, -0.2108, 1.1105, -2.1105, 1.5380, -0.1684, FeCl2 - * 7.3840, 24.8600, -0.1499, -0.1631, 0.1378, 1.6604, -1.9986, Si3 - * 16.1268, 48.9782, -0.8260, -1.0380, -0.6452, -0.1029, 0.1199, SiH3F - * 16.2992, 49.7196, -1.2716, -1.4752, -1.1626, 0.6516, -0.0837, CH3Cl - * 9.1791, 22.1133, -1.4891, 4.1050, -7.6534, 6.6694, -1.5355, SrCl2 - * 11.6845, 23.2600, -1.2039, 3.3661, -6.2828, 5.1661, -0.6547, CaF2 - * 13.7563, 25.2856, -0.4137, 1.0746, -1.1248, 0.2935, 0.3807, TiF2 - * 19.4163, 36.9346, -0.3977, 1.3814, -4.7577, 8.2956, -5.5779, LiBO2 - * 9.5422, 23.6489, -0.6541, 0.7042, -2.5258, 4.5411, -3.0359, MgClF - * 19.3953, 37.4967, -0.4103, 0.6249, -2.5737, 3.7334, -2.0769, BeBO2 - * 16.1988, 37.8077, -0.3545, -0.2428, -0.1731, -1.4896, 1.9844, C2HCl - * 9.9277, 24.6274, -0.5062, 0.9860, -1.3100, 0.8075, -0.0931, TiCl2 - * 19.7168, 40.3256, -0.2533, 0.3731, -0.5863, -0.6939, 0.9337, C4 - * 30.6562, 75.8041, -1.6269, -1.1205, -1.8109, 2.1354, -0.8357, H3BO3 - * 10.7510, 23.8686, -0.6130, 0.7434, -2.6657, 5.0507, -3.5509, MgF2 - * 0.0000, 13.8534,-28.5088,-27.6557,-25.0420, -4.2145,-21.0916, BaClF - * 13.3200, 24.6323, -0.2099, 0.5174, -1.9085, 2.9836, -1.7351, BeF2 - * 16.6788, 38.1093, -0.3632, -0.2642, -0.4287, -0.5573, 0.9863, C2HF - * 9.6498, 23.7877, -0.2606, 0.4816, -1.7048, 2.1226, -0.8176, BeCl2 - * 15.7352, 37.1910, -1.0480, 1.8371, -1.1420, -0.7526, 1.2880, TiOCl2 - * 10.7683, 24.3508, -0.5859, 0.0972, -0.3635, 0.9082, -0.3338, ZrCl2 - * 11.9101, 22.9073, -2.4413, 2.9420, -1.3655, 7.3312,-10.8692, BaF2 - * 12.4073, 25.2586, -0.5256, 0.7548, -2.0655, 2.2598, -0.9944, BeC2 - * 9.9676, 24.0020, -0.4765, 1.0925, -3.6131, 4.2582, -1.8225, Be2O - * 11.3542, 22.8132, -1.4157, 4.1790, -7.3508, 5.5696, -0.4507, SrF2 - * 13.7587, 24.7160, -1.0103, 0.2376, -0.4664, -0.9114, 6.9672, ZrF2 - * 13.0910, 27.6502, 6.5468, 8.2502, 7.3334, 4.1191, 1.2402, FeF2 - * 12.5389, 37.9053, -1.3490, 3.1985, -1.1165, -6.7253, 7.3584, P4 - * 19.0240, 49.7099, -0.5565, -0.7375, -0.2251, -1.1324, 1.2457, SiH2F2 - * 3.2806, 41.7329, 32.0127, 34.5233, 27.1981, 13.3168, 13.4808, H3O+ - * 27.0859, 54.0398, 0.0077, 0.4169, -0.9261, -0.3135, 0.6322, C5 - * 19.7864, 37.9176, -0.7063, 1.7895, -1.5401, 0.9448, -0.6313, TiF3 - * 14.3199, 37.3165, -0.8450, 1.6603, -1.6009, 0.8934, -0.5070, TiCl3 - * 15.5540, 36.5254, -0.7361, 0.8503, -0.3688, 0.0324, 0.0881, ZrCl3 - * 10.6603, 34.6664, -0.4567, 3.2641,-13.6211, 27.6173,-20.7914, Na2Cl2 - * 18.1954, 60.7438, -0.7643, 2.2577,-14.4187, 28.3225,-20.4866, (NaOH)2 - * 28.8149, 64.3940, -0.2174, 1.3367, -6.6368, 8.6309, -4.6284, Be3O3 - * 10.8345, 33.9871, -1.3140, 7.4840,-21.9583, 33.6428,-20.3143, K2Cl2 - * 18.3196, 60.4179, -1.6298, 6.4524,-22.9230, 33.8810,-20.0092, (KOH)2 - * 20.4364, 49.7173, -0.6667, 0.8064, -0.1308, -0.4433, 0.8970, ZrCl4 - * 27.1266, 62.7471, -0.3813, 3.6624,-15.0927, 27.0694,-18.7738, (NaCN)2 - * 27.0557, 51.2712, -0.5271, 0.8930, -0.5666, 1.5292, -1.3568, ZrF4 - * 20.3442, 61.3686, -0.8410, 1.3617, -9.5297, 16.1158,-11.1739, (LiOH)2 - * 1.9300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrH - * 1.0499, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Li2 - * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, B2 - * 1.6060, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ F2 - DATA C05/ - * 0.7368, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Na2 - * 0.0790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Mg2 - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2 - * 2.4740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cl2 - * 0.5520, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, K2 - * 2.0430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cu2 - * 3.9600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, As2 - * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Se2 - * 3.0880, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Sb2 - * 2.6330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Te2 - * 1.5395, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, I2 - * 0.4167, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cs2 - * 2.4456, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, He2+ - * 6.2020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, C2+ - * 8.7076, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, N2+ - * 6.3670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, O2+ - * 1.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Ne2+ - * 4.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2+ - * 5.1430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, S2+ - * 2.4286, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiH - * 1.9730, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH - * 3.5390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BH - * 3.0400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH - * 1.7708, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KH - * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnH - * 2.4980, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CoH - * 2.4510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiH - * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuH - * 0.8500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH - * 2.8190, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaH - * 2.6890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeH - * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsH - * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeH - * 3.7560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr - * 1.7480, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbH - * 1.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrH - * 2.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgH - * 0.6770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH - * 2.4810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InH - * 2.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnH - * 2.4460, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbH - * 2.7670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeH - * 3.0529, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HI - * 1.7790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsH - * 1.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaH - * 1.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbH - * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtH - * 3.3610, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuH - * 0.3744, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH - * 1.9870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ TlH - DATA C06/ - * 1.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbH - * 2.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiH - * 1.8450, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HeH+ - * 3.1440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH+ - * 4.0849, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CH+ - * 4.4770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NH+ - * 5.0182, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, OH+ - * 3.4230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HF+ - * 2.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NeH+ - * 1.9390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgH+ - * 1.6310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlH+ - * 3.2440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiH+ - * 3.3790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH+ - * 3.5690, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SH+ - * 4.6569, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HCl+ - * 2.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH+ - * 3.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr+ - * 1.8220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH+ - * 2.1080, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH+ - * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CF - * 5.2800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CP - * 4.0770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CCl - * 6.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CSe - * 3.2570, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CBr - * 5.9720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RhC - * 6.5010, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IrC - * 6.2840, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtC - * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CN+ - * 8.3654, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CO+ - * 3.8770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BN - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NF - * 3.7780, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlN - * 6.3600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PN - * 3.4220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NCl - * 4.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TiN - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsN - * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeN - * 5.8200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZrN - * 5.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NS+ - * 3.4910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiO - * 4.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeO - * 2.2420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FO - * 2.7580, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaO - * 6.0670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO - * 2.7337, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ClO - * 2.7760, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KO - * 3.9860, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaO - * 3.7100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnO - * 3.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiO - * 2.9400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ CuO - DATA C07/ - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaO - * 6.8040, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeO - * 4.9740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO - * 4.4150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeO - * 2.4289, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrO - * 2.8230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbO - * 4.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrO - * 7.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NbO - * 3.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InO - * 5.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnO - * 4.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbO - * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeO - * 2.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IO - * 5.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaO - * 7.1560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TbO - * 6.8950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuO - * 8.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HfO - * 8.6560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO - * 7.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, WO - * 4.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtO - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbO - * 3.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiO - * 9.0510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ThO - * 3.3400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BO+ - * 4.9100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiO+ - * 8.2400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO+ - * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SO+ - * 5.0910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO+ - * 7.8490, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO+ - * 5.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiF - * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeF - * 7.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BF - * 4.9090, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaF - * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgF - * 4.5620, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PF - * 3.5220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SF - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KF - * 6.1710, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScF - * 4.5750, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnF - * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiF - * 4.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuF - * 3.7300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnF - * 6.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaF - * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeF - * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsF - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeF - * 2.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrF - * 5.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbF - * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrF - * 7.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ YF - DATA C08/ - * 3.5300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgF - * 3.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdF - * 5.3100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InF - * 4.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnF - * 4.5000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbF - * 2.7800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IF - * 5.3210, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsF - * 5.9800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaF - * 6.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaF - * 5.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HoF - * 5.3300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbF - * 4.1600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuF - * 1.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgF - * 4.5100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlF - * 3.6400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbF - * 0.8650, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiNa - * 4.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsP - * 3.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbP - * 3.2350, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeS - * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BS - * 4.2890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PS - * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaS - * 4.9200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScS - * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrS - * 2.8100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuS - * 5.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeS - * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsS - * 3.8640, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeS - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrS - * 5.4400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YS - * 4.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnS - * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeS - * 4.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaS - * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaS - * 4.0900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbS - * 3.2300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiS - * 3.8420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeCl - * 5.3340, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BCl - * 3.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgCl - * 4.2810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiCl - * 3.1920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PCl - * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScCl - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnCl - * 3.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FeCl - * 3.8800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuCl - * 2.3330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnCl - * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaCl - * 4.0100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeCl - * 4.6000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsCl - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ SeCl - DATA C09/ - * 2.2346, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrCl - * 4.3930, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbCl - * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrCl - * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YCl - * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgCl - * 2.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdCl - * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InCl - * 3.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnCl - * 3.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbCl - * 2.1514, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ICl - * 4.5800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsCl - * 4.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaCl - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbCl - * 2.8700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuCl - * 0.9150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgCl - * 3.8300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlCl - * 3.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbCl - * 3.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlSe - * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiSe - * 4.9830, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeSe - * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KBr - * 3.9770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiTe - * 4.0720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeTe - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ KI -C -C Coefficients for constructing partition functions (and then equilibrium -C constants, perhaps). For diatomic molecules other than H2 and CO, the -C data are from Sauval & Tatum (1984, ApJS, 56, 193). For H2 and CO, the -C data are from Irwin (1987, A&A, 182, 348). For polyatomic molecules, -C the coefficients are from Irwin (1988, A&AS, 74,145). -C Coefficients used to construct the partition function, as follows: -C -C log10(Q) = Sum{i=0,9}{PCOEF(i+1)*log10(THETA)**i} -C Ioniz. pot. - DATA P01/ - * 1.69179, -1.72270, 0.798033, -0.157089, H2 - * -0.535313, 1.75818, -2.63895, 1.35708, H2 - * 0.0, 0.0, 15.42593, H2 - * 3.615300, -1.773848, 0.3516181, 0.08620792, CO - * 0.2911791, -1.141469, 2.513133, -2.886502, CO - * 1.238932, 0.0, 14.01400, CO - * 4.344711818, -3.6343233, 1.415963, 0.01594, H2O - * 0.56542, -1.2583, 0.53796, 3*0.0, 12.62100, H2O - * 3.0929, -1.6778, 0.6743, -0.1874, 0.0000, 5*0.0, 13.01700, OH - * 3.2643, -1.7303, 0.4192, 0.0000, 0.0000, 5*0.0, 15.58100, N2 - * 4.2275, -1.9144, 0.7201, -1.3099, 1.1657, 5*0.0, 11.49000, SiO - * 1.0, 9*0., 10.42200, HS - * 5.117210341, -3.94844146, 1.23193, 0.076156, H2S - * 0.42163, -0.453534, 0.0, 3*0.0, 10.45700, H2S - * 3.0735, -1.8501, 0.9607, -0.3935, 0.0000, 5*0.0, 13.49000, NH - * 3.6908, -1.9801, 0.7704, -0.2247, 0.0000, 5*0.0, 7.91000, SiH - * 3.3586, -2.0656, 0.9624, -0.2239, 0.0000, 5*0.0, 10.64000, CH - * 2.5410, -2.4336, 1.4979, 0.0192, -0.7483, 5*0.0, -1.00000, H2+ - * 4.3073, -1.8255, 0.3765, 0.0000, 0.0000, 5*0.0, 9.26420, NO - * 3.6704, -2.2682, 0.9354, -0.2597, 0.0000, 5*0.0, 7.20000, MgH - * 2.8005, -1.7476, 0.5310, 0.0000, 0.0000, 5*0.0, 12.74400, HCl - * 4.8026, -1.9753, 0.2600, 0.0000, 0.0000, 5*0.0, 10.53000, SiS - * 6.103792598, -4.3938712, 0.662588, 0.3751, AlOH - * 0.38386, -0.2147, 0.0, 3*0.0, -1.00000, AlOH - * 4.819621858, -3.84200734, 1.5386462, 0.784399, NH2 - * -2.34404, 2.50803, -1.13304, 3*0.0, 11.14000, NH2 - * 3.3209, -2.5909, 1.7415, -0.7636, 0.0000, 5*0.0, 5.50000, AlH - * 4.0078, -2.1514, 0.9226, -0.1671, 0.0000, 5*0.0, 13.59800, CN - * 6.01081285, -4.438833, 0.840462, 0.2945, CO2 - * 0.3694, -0.273, 0.0, 3*0.0, 13.77700, CO2 - * 4.7963, -2.1308, 0.5224, 0.0000, 0.0000, 5*0.0, 10.29400, SO -C The line with 5.7765 is from Alard and Hauschildt who artificially increased -C TiO parition function by a factor of 3. Also change in ionization energy -C according to the latest NIST data. -C * 5.7765, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.40000, TiO - * 5.3051, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.81900, TiO - * 5.0796, -2.1967, 0.4101, 0.0000, 0.0000, 5*0.0, 9.35600, S2 - * 4.6265980, -2.5625800, 0.38885943, 0.40219820, FeH - * -0.21386399, 0.027845045, 0.0, 3*0.0, 7.37000, FeH - * 5.884176216, -5.8364867, 1.608417, 1.50876, NH3 - * -0.59607, -0.58961, 0.2459, 3*0.0, -1.00000, NH3 - * 5.434042379, -4.2409874, 0.988745, 0.49464, HCN - * 0.03719, -0.22924, 0.0, 3*0.0, 13.60000, HCN - * 6.298781639, -3.85672804, 0.8551678, 0.321901, HCO - * 0.020274, 0.15254, -0.25298, 3*0.0, 8.12000, HCO - * 4.0636, -2.0779, 0.7660, -0.2111, 0.0000, 5*0.0, 12.06970, O2 - * 1.0, 9*0., 10.39600, CH2 - * 2.4164, -1.6132, 0.6357, -0.1767, 0.0000, 5*0.0, 16.03000, HF - * 1.0, 9*0., -1.00000, H3+ - * 3.8411, -2.3891, 1.3578, -0.6893, 0.0000, 5*0.0, 5.86000, CaH - * 1.0, 9*0., -1.00000, Al2O - * 4.9191, -2.6291, 0.5831, 0.3163, 0.0000, 5*0.0, 9.46000, AlO - * 1.0, 9*0., 9.84000, CH3 - * 1.0, 9*0., 8.80000, SiH2 - * 5.3182, -2.6502, -0.2781, -0.7823, 1.3107, 5*0.0, 8.76000, MgO - * 4.3091, -2.2406, 0.4865, -0.2049, 0.0000, 5*0.0, 11.40000, C2 - * 1.0, 9*0., 9.50000, TiO2 - * 8.457240767, -4.1987868, 0.334575, 0.20744, VO2 - * 0.18226, -0.053465, 0.0, 3*0.0, -1.00000, VO2 - * 3.5453, -2.3457, 0.8557, -0.1685, 0.0000, 5*0.0, 4.70000, NaH - * 5.1115, -2.2303, 0.8001, -0.5192, 0.0000, 5*0.0, 9.40000, AlCl - * 4.5405, -2.1033, 0.6208, -0.2930, 0.0000, 5*0.0, -1.00000, AlF - * 5.0687, -2.2186, 0.9545, -0.4592, 0.0000, 5*0.0, 7.23860, VO - * 4.1646, -1.9348, 0.8034, -1.3669, 1.1561, 5*0.0, 11.33000, CS - * 6.8401894714, -4.338616427, 0.71600166, 0.128126, MgOH - * 0.5978087, -0.8658369, 0.385049, 3*0.0, 7.50000, MgOH - * 1.0, 9*0., 11.90000, PO2 - * 7.1623971155, -4.471282563, 1.1221899, -0.558812, CaOH - * 0.2294, 1.78658, -2.95118, 1.41591, CaOH - * 2*0.0, 5.80000, CaOH - * 1.0, 9*0., 9.82400/ PH2 - DATA P02/ - * 1.0, 9*0., 11.61000, C2H - * 4.8065, -2.2129, 0.9991, -0.5414, 0.0000, 5*0.0, -1.00000, ScO - * 1.0, 9*0., -1.00000, AlO2H - * 5.2461, -2.1319, 0.5340, -0.2309, 0.0000, 5*0.0, -1.00000, AlS - * 5.5642, -2.1947, 0.5065, 0.0000, 0.0000, 5*0.0, 8.90000, FeO - * 5.5270, -2.1311, 0.6523, -0.2533, 0.0000, 5*0.0, 7.85000, CrO - * 1.0, 9*0., 12.61000, CH4 - * 4.8052, -1.9619, 0.3140, 0.0000, 0.0000, 5*0.0, 8.87000, NS - * 1.0, 9*0., 12.34900, SO2 - * 4.6570, -2.3587, 0.8819, -0.1642, 0.0000, 5*0.0, -1.00000, SiN - * 1.0, 9*0., -1.00000, OH- - * 5.3279, -2.4694, 0.2164, -0.2313, 0.0000, 5*0.0, 6.00000, ZrO - * 3.5649, -1.7328, 0.4241, 0.0000, 0.0000, 5*0.0, -1.00000, NO+ - * 8.72011985, -4.247295, 0.2758, 0.20738, ZrO2 - * 0.09406, 0.0, 0.0, 3*0.0, -1.00000, ZrO2 - * 3.9953, -1.8665, 0.5965, -0.1617, 0.0000, 5*0.0, 13.30000, BO - * 1.0, 9*0., -1.00000, SiO2 - * 1.0, 9*0., -1.00000, HBO - * 5.1477, -1.8671, 0.2404, 0.0000, 0.0000, 5*0.0, 9.20000, SiC - * 1.0, 9*0., -1.00000, YO2 - * 5.8948, -2.2183, 0.5928, -0.3106, 0.0000, 5*0.0, 7.10000, TiS - * 1.0, 9*0., -1.00000, HBO2 - * 7.1220464309, -6.966653604, 1.9668235, 0.362597, C2H2 - * 0.608996, -0.920435, 0.271892, 3*0.0, 11.40000, C2H2 - * 1.0, 9*0., 11.18500, OCS - * 1.0, 9*0., -1.00000, ZrO+ - * 1.0, 9*0., -1.00000, NaOH - * 5.7494, -2.3340, 0.8685, -0.5306, 0.0000, 5*0.0, 5.86000, CaCl - * 1.0, 9*0., -1.00000, AlOF - * 4.9515, -2.0866, 0.6565, -0.3082, 0.0000, 5*0.0, 6.00000, YO - * 5.3364, -2.2844, 0.2820, 0.1185, 0.0000, 5*0.0, -1.00000, NaCl - * 1.0, 9*0., -1.00000, C2O - * 1.0, 9*0., 10.79000, CHP - * 1.0, 9*0., -1.00000, HS- - * 1.0, 9*0., -1.00000, H2- - * 1.0, 9*0., 6.00000, TiH - * 1.0, 9*0., 9.86900, PH3 - * 5.0367, -2.1625, 0.4859, -0.1780, 0.0000, 5*0.0, -1.00000, MgS - * 1.0, 9*0., -1.00000, TiO+ - * 1.0, 9*0., -1.00000, LaO2 - * 5.2617, -2.1485, 0.5647, -0.2985, 0.0000, 5*0.0, -1.00000, Si2 - * 1.0, 9*0., -1.00000, SiH4 - * 1.0, 9*0., 9.80000, BH2 - * 1.0, 9*0., -1.00000, AlOCl - * 5.1147, -2.5016, 1.0445, -0.3135, 0.0000, 5*0.0, 4.95000, LaO - * 1.0, 9*0., 12.00000, C2N - * 1.0, 9*0., -1.00000, AlBO2 - * 5.6860, -2.3016, 0.2086, 0.1763, 0.0000, 5*0.0, -1.00000, KCl - * 1.0, 9*0., -1.00000, SiH- - * 5.2010, -2.2653, 0.8941, -0.5384, 0.0000, 5*0.0, -1.00000, CaF - * 1.0, 9*0., -1.00000, CaO2H2 - * 1.0, 9*0., 7.50000/ KOH - DATA P03/ - * 1.0, 9*0., -1.00000, CN- - * 1.0, 9*0., -1.00000, Al2O2 - * 1.0, 9*0., -1.00000, BaOH - * 1.0, 9*0., -1.00000, SrOH - * 1.0, 9*0., -1.00000, BO2 - * 5.0871, -2.0375, 0.4478, -0.1243, 0.0000, 5*0.0, 7.54000, SiF - * 1.0, 9*0., -1.00000, CH- - * 6.618407932, -3.576399, 0.883642, 0.087548, C3 - * 0.04817, -0.16471, 0.0, 3*0.0, -1.00000, C3 - * 1.0, 9*0., -1.00000, C2- - * 1.0, 9*0., -1.00000, MgO2H2 - * 1.0, 9*0., -1.00000, BeOH - * 1.0, 9*0., -1.00000, HBS - * 7.54651307623,-5.075563869, 1.82960795, 0.0983258, SiC2 - * -6.335157, 14.33103, -13.01689, 4.428233, SiC2 - * 2*0.0, 10.20000, SiC2 - * 1.0, 9*0., -1.00000, FeO2H2 - * 1.0, 9*0., -1.00000, CrO2 - * 1.0, 9*0., -1.00000, BeH2O2 - * 1.0, 9*0., -1.00000, BH3 - * 1.0, 9*0., -1.00000, NaCN - * 1.0, 9*0., -1.00000, BeH2 - * 1.0, 9*0., -1.00000, Si2N - * 1.0, 9*0., -1.00000, CaCl2 - * 1.0, 9*0., -1.00000, NaBO2 - * 1.0, 9*0., -1.00000, C3H - * 1.0, 9*0., -1.00000, OBF - * 1.0, 9*0., 10.07300, CS2 - * 1.0, 9*0., -1.00000, LiOH - * 5.5538, -2.3365, 0.5754, -0.2119, 0.0000, 5*0.0, 5.40000, Al2 - * 4.5605, -2.2216, 0.5760, -0.1706, 0.0000, 5*0.0, 9.57000, LiCl - * 1.0, 9*0., -1.00000, TiOCl - * 1.0, 9*0., -1.00000, C2H4 - * 1.0, 9*0., -1.00000, CHCl - * 1.0, 9*0., -1.00000, TiCl - * 1.0, 9*0., -1.00000, AlOF2 - * 1.0, 9*0., -1.00000, KBO2 - * 1.0, 9*0., -1.00000, Si2C - * 1.0, 9*0., 10.06000, CHF - * 1.0, 9*0., -1.00000, BO- - * 1.0, 9*0., -1.00000, AlO2 - * 1.0, 9*0., -1.00000, BaO2H2 - * 1.0, 9*0., -1.00000, OTiF - * 1.0, 9*0., -1.00000, CS- - * 1.0, 9*0., -1.00000, C2N2 - * 1.0, 9*0., -1.00000, SrO2H2 - * 1.0, 9*0., 12.36000, ClCN - * 1.0, 9*0., -1.00000, AlClF - * 1.0, 9*0., -1.00000, KCN - * 1.0, 9*0., -1.00000, AlCl2 - * 1.0, 9*0., -1.00000, BaCl2 - * 1.0, 9*0., -1.00000, AlF2 - * 1.0, 9*0., -1.00000/ MgCl2 - DATA P04/ - * 1.0, 9*0., -1.00000, FeO- - * 1.0, 9*0., -1.00000, BO2H2 - * 1.0, 9*0., -1.00000, SiH3Cl - * 1.0, 9*0., -1.00000, FeCl2 - * 1.0, 9*0., -1.00000, Si3 - * 1.0, 9*0., -1.00000, SiH3F - * 1.0, 9*0., -1.00000, CH3Cl - * 1.0, 9*0., -1.00000, SrCl2 - * 1.0, 9*0., -1.00000, CaF2 - * 1.0, 9*0., -1.00000, TiF2 - * 1.0, 9*0., -1.00000, LiBO2 - * 1.0, 9*0., -1.00000, MgClF - * 1.0, 9*0., -1.00000, BeBO2 - * 1.0, 9*0., -1.00000, C2HCl - * 1.0, 9*0., -1.00000, TiCl2 - * 1.0, 9*0., -1.00000, C4 - * 1.0, 9*0., -1.00000, H3BO3 - * 1.0, 9*0., -1.00000, MgF2 - * 1.0, 9*0., -1.00000, BaClF - * 1.0, 9*0., -1.00000, BeF2 - * 1.0, 9*0., -1.00000, C2HF - * 1.0, 9*0., -1.00000, BeCl2 - * 1.0, 9*0., -1.00000, TiOCl2 - * 1.0, 9*0., -1.00000, ZrCl2 - * 1.0, 9*0., -1.00000, BaF2 - * 1.0, 9*0., -1.00000, BeC2 - * 1.0, 9*0., -1.00000, Be2O - * 1.0, 9*0., -1.00000, SrF2 - * 1.0, 9*0., -1.00000, ZrF2 - * 1.0, 9*0., -1.00000, FeF2 - * 1.0, 9*0., -1.00000, P4 - * 1.0, 9*0., -1.00000, SiH2F2 - * 1.0, 9*0., -1.00000, H3O+ - * 1.0, 9*0., -1.00000, C5 - * 1.0, 9*0., -1.00000, TiF3 - * 1.0, 9*0., -1.00000, TiCl3 - * 1.0, 9*0., -1.00000, ZrCl3 - * 1.0, 9*0., -1.00000, Na2Cl2 - * 1.0, 9*0., -1.00000, Na2O2H2 - * 1.0, 9*0., -1.00000, Be3O3 - * 1.0, 9*0., -1.00000, K2Cl2 - * 1.0, 9*0., -1.00000, K2O2H2 - * 1.0, 9*0., -1.00000, ZrCl4 - * 1.0, 9*0., -1.00000, Na2C2N2 - * 1.0, 9*0., -1.00000, ZrF4 - * 1.0, 9*0., -1.00000, Li2O2H2 - * 1.0, 9*0., 7.33000, CrH - * 1.0, 9*0., -1.00000, Li2 - * 1.0, 9*0., -1.00000, B2 - * 1.0, 9*0., -1.00000/ F2 - DATA P05/ - * 1.0, 9*0., -1.00000, Na2 - * 1.0, 9*0., -1.00000, Mg2 - * 1.0, 9*0., -1.00000, P2 - * 1.0, 9*0., -1.00000, Cl2 - * 1.0, 9*0., -1.00000, K2 - * 1.0, 9*0., -1.00000, Cu2 - * 1.0, 9*0., -1.00000, As2 - * 1.0, 9*0., -1.00000, Se2 - * 1.0, 9*0., -1.00000, Sb2 - * 1.0, 9*0., -1.00000, Te2 - * 1.0, 9*0., -1.00000, I2 - * 1.0, 9*0., -1.00000, Cs2 - * 1.0, 9*0., -1.00000, He2+ - * 1.0, 9*0., -1.00000, C2+ - * 1.0, 9*0., -1.00000, N2+ - * 1.0, 9*0., -1.00000, O2+ - * 1.0, 9*0., -1.00000, Ne2+ - * 1.0, 9*0., -1.00000, P2+ - * 1.0, 9*0., -1.00000, S2+ - * 1.0, 9*0., -1.00000, LiH - * 1.0, 9*0., -1.00000, BeH - * 1.0, 9*0., -1.00000, BH - * 1.0, 9*0., -1.00000, PH - * 1.0, 9*0., -1.00000, KH - * 1.0, 9*0., -1.00000, MnH - * 1.0, 9*0., -1.00000, CoH - * 1.0, 9*0., -1.00000, NiH - * 1.0, 9*0., -1.00000, CuH - * 1.0, 9*0., -1.00000, ZnH - * 1.0, 9*0., -1.00000, GaH - * 1.0, 9*0., -1.00000, GeH - * 1.0, 9*0., -1.00000, AsH - * 1.0, 9*0., -1.00000, SeH - * 1.0, 9*0., -1.00000, HBr - * 1.0, 9*0., -1.00000, RbH - * 1.0, 9*0., -1.00000, SrH - * 1.0, 9*0., -1.00000, AgH - * 1.0, 9*0., -1.00000, CdH - * 1.0, 9*0., -1.00000, InH - * 1.0, 9*0., -1.00000, SnH - * 1.0, 9*0., -1.00000, SbH - * 1.0, 9*0., -1.00000, TeH - * 1.0, 9*0., -1.00000, HI - * 1.0, 9*0., -1.00000, CsH - * 1.0, 9*0., -1.00000, BaH - * 1.0, 9*0., -1.00000, YbH - * 1.0, 9*0., -1.00000, PtH - * 1.0, 9*0., -1.00000, AuH - * 1.0, 9*0., -1.00000, HgH - * 1.0, 9*0., -1.00000/ TlH - DATA P06/ - * 1.0, 9*0., -1.00000, PbH - * 1.0, 9*0., -1.00000, BiH - * 1.0, 9*0., -1.00000, HeH+ - * 1.0, 9*0., -1.00000, BeH+ - * 1.0, 9*0., -1.00000, CH+ - * 1.0, 9*0., -1.00000, NH+ - * 1.0, 9*0., -1.00000, OH+ - * 1.0, 9*0., -1.00000, HF+ - * 1.0, 9*0., -1.00000, NeH+ - * 1.0, 9*0., -1.00000, MgH+ - * 1.0, 9*0., -1.00000, AlH+ - * 1.0, 9*0., -1.00000, SiH+ - * 1.0, 9*0., -1.00000, PH+ - * 1.0, 9*0., -1.00000, SH+ - * 1.0, 9*0., -1.00000, HCl+ - * 1.0, 9*0., -1.00000, ZnH+ - * 1.0, 9*0., -1.00000, HBr+ - * 1.0, 9*0., -1.00000, CdH+ - * 1.0, 9*0., -1.00000, HgH+ - * 1.0, 9*0., -1.00000, CF - * 1.0, 9*0., -1.00000, CP - * 1.0, 9*0., -1.00000, CCl - * 1.0, 9*0., -1.00000, CSe - * 1.0, 9*0., -1.00000, CBr - * 1.0, 9*0., -1.00000, RhC - * 1.0, 9*0., -1.00000, IrC - * 1.0, 9*0., -1.00000, PtC - * 1.0, 9*0., -1.00000, CN+ - * 1.0, 9*0., -1.00000, CO+ - * 1.0, 9*0., -1.00000, BN - * 1.0, 9*0., -1.00000, NF - * 1.0, 9*0., -1.00000, AlN - * 1.0, 9*0., -1.00000, PN - * 1.0, 9*0., -1.00000, NCl - * 1.0, 9*0., -1.00000, TiN - * 1.0, 9*0., -1.00000, AsN - * 1.0, 9*0., -1.00000, SeN - * 1.0, 9*0., -1.00000, ZrN - * 1.0, 9*0., -1.00000, NS+ - * 1.0, 9*0., -1.00000, LiO - * 1.0, 9*0., -1.00000, BeO - * 1.0, 9*0., -1.00000, FO - * 1.0, 9*0., -1.00000, NaO - * 1.0, 9*0., -1.00000, PO - * 1.0, 9*0., -1.00000, ClO - * 1.0, 9*0., -1.00000, KO - * 1.0, 9*0., -1.00000, CaO - * 1.0, 9*0., -1.00000, MnO - * 1.0, 9*0., -1.00000, NiO - * 1.0, 9*0., -1.00000/ CuO - DATA P07/ - * 1.0, 9*0., -1.00000, GaO - * 1.0, 9*0., -1.00000, GeO - * 1.0, 9*0., -1.00000, AsO - * 1.0, 9*0., -1.00000, SeO - * 1.0, 9*0., -1.00000, BrO - * 1.0, 9*0., -1.00000, RbO - * 1.0, 9*0., -1.00000, SrO - * 1.0, 9*0., -1.00000, NbO - * 1.0, 9*0., -1.00000, InO - * 1.0, 9*0., -1.00000, SnO - * 1.0, 9*0., -1.00000, SbO - * 1.0, 9*0., -1.00000, TeO - * 1.0, 9*0., -1.00000, IO - * 1.0, 9*0., -1.00000, BaO - * 1.0, 9*0., -1.00000, TbO - * 1.0, 9*0., -1.00000, LuO - * 1.0, 9*0., -1.00000, HfO - * 1.0, 9*0., -1.00000, TaO - * 1.0, 9*0., -1.00000, WO - * 1.0, 9*0., -1.00000, PtO - * 1.0, 9*0., -1.00000, PbO - * 1.0, 9*0., -1.00000, BiO - * 1.0, 9*0., -1.00000, ThO - * 1.0, 9*0., -1.00000, BO+ - * 1.0, 9*0., -1.00000, SiO+ - * 1.0, 9*0., -1.00000, PO+ - * 1.0, 9*0., -1.00000, SO+ - * 1.0, 9*0., -1.00000, AsO+ - * 1.0, 9*0., -1.00000, TaO+ - * 1.0, 9*0., -1.00000, LiF - * 1.0, 9*0., -1.00000, BeF - * 1.0, 9*0., -1.00000, BF - * 1.0, 9*0., -1.00000, NaF - * 1.0, 9*0., -1.00000, MgF - * 1.0, 9*0., -1.00000, PF - * 1.0, 9*0., -1.00000, SF - * 1.0, 9*0., -1.00000, KF - * 1.0, 9*0., -1.00000, ScF - * 1.0, 9*0., -1.00000, MnF - * 1.0, 9*0., -1.00000, NiF - * 1.0, 9*0., -1.00000, CuF - * 1.0, 9*0., -1.00000, ZnF - * 1.0, 9*0., -1.00000, GaF - * 1.0, 9*0., -1.00000, GeF - * 1.0, 9*0., -1.00000, AsF - * 1.0, 9*0., -1.00000, SeF - * 1.0, 9*0., -1.00000, BrF - * 1.0, 9*0., -1.00000, RbF - * 1.0, 9*0., -1.00000, SrF - * 1.0, 9*0., -1.00000/ YF - DATA P08/ - * 1.0, 9*0., -1.00000, AgF - * 1.0, 9*0., -1.00000, CdF - * 1.0, 9*0., -1.00000, InF - * 1.0, 9*0., -1.00000, SnF - * 1.0, 9*0., -1.00000, SbF - * 1.0, 9*0., -1.00000, IF - * 1.0, 9*0., -1.00000, CsF - * 1.0, 9*0., -1.00000, BaF - * 1.0, 9*0., -1.00000, LaF - * 1.0, 9*0., -1.00000, HoF - * 1.0, 9*0., -1.00000, YbF - * 1.0, 9*0., -1.00000, LuF - * 1.0, 9*0., -1.00000, HgF - * 1.0, 9*0., -1.00000, TlF - * 1.0, 9*0., -1.00000, PbF - * 1.0, 9*0., -1.00000, LiNa - * 1.0, 9*0., -1.00000, AsP - * 1.0, 9*0., -1.00000, SbP - * 1.0, 9*0., -1.00000, BeS - * 1.0, 9*0., -1.00000, BS - * 1.0, 9*0., -1.00000, PS - * 1.0, 9*0., -1.00000, CaS - * 1.0, 9*0., -1.00000, ScS - * 1.0, 9*0., -1.00000, CrS - * 1.0, 9*0., -1.00000, CuS - * 1.0, 9*0., -1.00000, GeS - * 1.0, 9*0., -1.00000, AsS - * 1.0, 9*0., -1.00000, SeS - * 1.0, 9*0., -1.00000, SrS - * 1.0, 9*0., -1.00000, YS - * 1.0, 9*0., -1.00000, SnS - * 1.0, 9*0., -1.00000, TeS - * 1.0, 9*0., -1.00000, BaS - * 1.0, 9*0., -1.00000, LaS - * 1.0, 9*0., -1.00000, PbS - * 1.0, 9*0., -1.00000, BiS - * 1.0, 9*0., -1.00000, BeCl - * 1.0, 9*0., -1.00000, BCl - * 1.0, 9*0., -1.00000, MgCl - * 1.0, 9*0., -1.00000, SiCl - * 1.0, 9*0., -1.00000, PCl - * 1.0, 9*0., -1.00000, ScCl - * 1.0, 9*0., -1.00000, MnCl - * 1.0, 9*0., -1.00000, FeCl - * 1.0, 9*0., -1.00000, CuCl - * 1.0, 9*0., -1.00000, ZnCl - * 1.0, 9*0., -1.00000, GaCl - * 1.0, 9*0., -1.00000, GeCl - * 1.0, 9*0., -1.00000, AsCl - * 1.0, 9*0., -1.00000/ SeCl - DATA P09/ - * 1.0, 9*0., -1.00000, BrCl - * 1.0, 9*0., -1.00000, RbCl - * 1.0, 9*0., -1.00000, SrCl - * 1.0, 9*0., -1.00000, YCl - * 1.0, 9*0., -1.00000, AgCl - * 1.0, 9*0., -1.00000, CdCl - * 1.0, 9*0., -1.00000, InCl - * 1.0, 9*0., -1.00000, SnCl - * 1.0, 9*0., -1.00000, SbCl - * 1.0, 9*0., -1.00000, ICl - * 1.0, 9*0., -1.00000, CsCl - * 1.0, 9*0., -1.00000, BaCl - * 1.0, 9*0., -1.00000, YbCl - * 1.0, 9*0., -1.00000, AuCl - * 1.0, 9*0., -1.00000, HgCl - * 1.0, 9*0., -1.00000, TlCl - * 1.0, 9*0., -1.00000, PbCl - * 1.0, 9*0., -1.00000, AlSe - * 1.0, 9*0., -1.00000, SiSe - * 1.0, 9*0., -1.00000, GeSe - * 1.0, 9*0., -1.00000, KBr - * 1.0, 9*0., -1.00000, SiTe - * 1.0, 9*0., -1.00000, GeTe - * 1.0, 9*0., -1.00000/ KI -C -C -C Try to find the input speicies name (SPNAME) in the list (SPLIST) of -C species for which we have equilibrium constant coefficients. Note that -C the index is stored in a new variable J, rather than using the loop -C variable I, because some optimizers don't save the loop variable after -C normal termination of the loop. -C - DO 1 I=1,MSPEC - J=I - IF(SPLIST(J).EQ.SPNAME) GO TO 2 - 1 CONTINUE -C -C Fall through to here, if requested molecule was not in SPLIST. -C Print a warning, but return anyway. -C - WRITE(*,*) 'MOLCON: Don''t have the equilibrium constant for ', - * 'molecule: "', SPNAME, '"' - EQK =1.D20 - PART=1.D0 - RETURN -C -C Calculate independent variable for polynomial expansions. -C Note that the polynomial expansions in Sauval & Tatum (1984) and Irwin -C (1987,1988) are in terms of log10(5040/T), not log10(5039.7475/T), but -C the more accurate value of 5039.7475 should be used in converting the -C partition function into an equilibrium constant. -C - 2 TLIM=MAX(1250.,T) - TH=5040.D0/TLIM - LOGTH=LOG10(TH) -C -C Check if there is relevant data in Paul Barklem's tables -C - CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,D0,BARKLEM) - IF(BARKLEM) THEN -c EQK =Kp_spln-COEF(1,J)*5039.7475D0/TLIM - EQK =Kp_spln-COEF(1,J)*5040.D0/T - EQK =10.D0**EQK - PART=10.D0**Qm_spln - COEF(1,J)=D0 - ENDIF -C -C Construct equilibrium constant from polynomial coefficients and -C dissociation constant. A "+1" term at the end would convert from -C pascals (i.e. N/m/m as in Sauval) to dynes/cm/cm. -C -c if (t.lt.1600) logth=log10(5040.0/1600.0) -c if (t.gt.7730) logth=log10(5040.0/7730.0) - EQK=COEF(2,J)+LOGTH*(COEF(3,J)+LOGTH*(COEF(4,J)+ - & LOGTH*(COEF(5,J)+LOGTH*(COEF(6,J)+ - & LOGTH*(COEF(7,J)))))) - & -TH*COEF(1,J) -C & +1.0D0 - EQK =10.D0**EQK -C -C Just for the reference, the relation between partition functions -C and equilibrium constant: -C -C P(A)*P(B)*... N(A)*N(B)*... -C K(AB...) = ------------- = kT-------------- = -C P(AB...) N(AB...) -C -C 2*pi*kT 3/2 M(A)*M(B)*... 3/2 Q(A)*Q(B)*... -C = kT*(-------) * (-------------) * ------------- * exp(-D(AB)/kT) -C h^2 M(AB...) Q(AB...) -C -C where, K - equilibrium constant, Q - partition functions, M - masses -C P - partial pressures, N - number densities, T - temperature, -C D - complete dissociation energy, h - plank constant. Remember -C to use masses in grams (1 amu = 1.660540E-24 g) and energy in -C ergs (1 eV = 1.60219E-12 ergs). Also, k = 1.38065E-16 erg/K, -C h = 6.626076E-27 erg s, and pi = 3.1415926536. -C -C Construct partition function from polynomial coefficients. -C - PART=PCOEF(NPCOEF-1,J) - DO I=NPCOEF-2,1,-1 - PART=LOGTH*PART+PCOEF(I,J) - END DO -C -C Copy ionization potential -C - PION=PCOEF(NPCOEF,J) -C -C Calculate equilibrium constant (EQK) from partition function, dissociation -C constant, and other information passed into subroutine. The constants used -C are: 79.733501 = 1.5*log10(2*pi/h/h) [in cgs units] and -C -15.859914 = alog10(k) [in cgs units]. -C 5039.7475 = alog10(e)*k*(eV/erg) -C -c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(TLIM)-15.859914D0))+ -c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/TLIM -C -C Convert equilibrium constant and partition function from logarithms. -C -c EQK_ST=10.D0**EQK_ST - PART=10.D0**PART - if(spname.eq.'H3O+') then - EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(T)-15.859914D0))+ -c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T - & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5040.D0/T - EQK=10.D0**EQK_ST - endif -c write(*,'(''cMOLCON:'',F10.1,A9,5G13.6)') T,SPNAME,EQK, -c & PART,BARKLEM -c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8)') -c & spname,t , eqk, eqk_st, part -c if(spname.eq.'C3') write(*,'(a,f10.2,1p6e16.8)') -c & spname,t , eqk, eqk_st, part, TH, LOGTH, TLIM -c if(spname.eq.'H3O+') write(*,'(a,f10.2,1p3e16.8)') -c & spname,t , eqk, eqk_st, part -c if(spname.eq.'SiS') write(*,'(a,f10.2,1p3e16.8)') -c & spname,t , eqk, eqk_st, part -c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8,L)') -c & spname,t , eqk, eqk_st, part,barklem -c if(spname.eq.'CH') write(*,'(a,f10.2,1p5e16.8,L)') -c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem -c if(spname.eq.'H-') write(*,'(a,f10.2,1p5e16.8,L)') -c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem -c if(spname.eq.'CH-') write(*,'(a,f10.2,1p5e16.8,L)') -c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem -c if(spname.eq.'OH-') write(*,'(a,f10.2,1p5e16.8,L)') -c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem -c if(spname.eq.'CH-') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6,L)') -c & spname,t , eqk, eqk_st, part,NTOT,QPRD,RATIOM,BARKLEM -c if(spname.eq.'H2') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6)') -c & spname,t , eqk, eqk_st, part,NTOT,Kp_spln,COEF(1,J)*5040.D0/T -c -c Don't use EQK_ST based on partition function - use direct fit to EQK. -c -c EQK=EQK_ST -C -C Done. -C - RETURN - END -C---------------------- Start of Barklem subroutines ------------------------ -C----------------------- End of Berklem subroutines ------------------------ - SUBROUTINE SPL_INIT(X,Y,Y2,U,N) -C -C Computes second derivative approximations for cubic spline interpolation -C - IMPLICIT NONE - INTEGER N - REAL*8 X(N),Y(N),Y2(N),U(N) - INTEGER I - REAL*8 SIG,P,YY1,YY2,YY3 -C -C Natural lower boundary condition -C - Y2(1)=0.D0 - U(1)=0.D0 - DO I=2,N-1 - SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) - P=SIG*Y2(I-1)+2.D0 - Y2(I)=(SIG-1.D0)/P - YY1=Y(I-1) - YY2=Y(I ) - YY3=Y(I+1) - U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ - / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P - END DO -C -C Natural upper boundary condition -C - Y2(N)=0.D0 - DO I=N-1,1,-1 - Y2(I)=Y2(I)*Y2(I+1)+U(I) - END DO -C - RETURN - END - - REAL*8 FUNCTION SPL_INTERP(KLO,KHI,XA,YA,Y2A,N,X) -C -C Performs cubic spline interpolation -C - IMPLICIT NONE - INTEGER KLO,KHI,N - REAL*8 XA(N),YA(N),Y2A(N),X - REAL*8 A,B,H,Y1,Y2 -C - H=XA(KHI)-XA(KLO) - A=(XA(KHI)-X)/H - B=(X-XA(KLO))/H - Y1=YA(KLO) - Y2=YA(KHI) - SPL_INTERP=A*Y1+B*Y2+((A*A-1.D0)*A*Y2A(KLO)+ - + (B*B-1.D0)*B*Y2A(KHI))*(H*H)/6.D0 -C - RETURN - END - - SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) -C -C MODE=1 returns ionization fractions/partition functions -C MODE=2 returns ionization fractions -C MODE=3 returns partition functions -C MODE=4 returns total number of electrons produced -C MODE=5 returns in MAXION(!) the number of ionization stages -C available in XSAHA -C -C ALL OF THE ABOVE IS FOR ALL IONIZATION STAGES UP TO MAXION -C -C Parameters: -C IEL - (input) element atomic number (Hydrogen: 1) -C TT - (input) temperature (Kelvins) -C XNELEC - (input) electron number density (cm^-3) -C XNATOM - (input) particle number density (excluding electrons) (cm^-3) -C MAXION - (input/output) size of the output arrays -C POTI - (output array of MAXION) ionization potential (eV) -C FRCT - (output array of MAXION) results according to MODE -C MODE - (input) see above -C - INTEGER ELESIZ,IONSIZ,IEL - PARAMETER (ELESIZ=100,IONSIZ=6) - DOUBLE PRECISION FFF(IONSIZ),FEXARG,FRCT(MAXION),CF - REAL IP(IONSIZ),PART(IONSIZ),POTLO(IONSIZ),SCALE(4), - * POTI(MAXION),TT - INTEGER LOCZ(ELESIZ+1) - LOGICAL FIRST - - INTEGER SIZ_H ,SIZ_He,SIZ_Li,SIZ_Be,SIZ_B ,SIZ_C ,SIZ_N ,SIZ_O , - 1 SIZ_F ,SIZ_Ne,SIZ_Na,SIZ_Mg,SIZ_Al,SIZ_Si,SIZ_P ,SIZ_S , - 2 SIZ_Cl,SIZ_Ar,SIZ_K ,SIZ_Ca,SIZ_Sc,SIZ_Ti,SIZ_V ,SIZ_Cr, - 3 SIZ_Mn,SIZ_Fe,SIZ_Co,SIZ_Ni,SIZ_Cu,SIZ_Zn,SIZ_Ga,SIZ_Ge, - 4 SIZ_As,SIZ_Se,SIZ_Br,SIZ_Kr,SIZ_Rb,SIZ_Sr,SIZ_Y ,SIZ_Zr, - 5 SIZ_Nb,SIZ_Mo,SIZ_Tc,SIZ_Ru,SIZ_Rh,SIZ_Pd,SIZ_Ag,SIZ_Cd, - 6 SIZ_In,SIZ_Sn,SIZ_Sb,SIZ_Te,SIZ_I ,SIZ_Xe,SIZ_Cs,SIZ_Ba, - 7 SIZ_La,SIZ_Ce,SIZ_Pr,SIZ_Nd,SIZ_Pm,SIZ_Sm,SIZ_Eu,SIZ_Gd, - 8 SIZ_Tb,SIZ_Dy,SIZ_Ho,SIZ_Er,SIZ_Tm,SIZ_Yb,SIZ_Lu,SIZ_Hf, - 9 SIZ_Ta,SIZ_W ,SIZ_Re,SIZ_Os,SIZ_Ir,SIZ_Pt,SIZ_Au,SIZ_Hg, - A SIZ_Tl,SIZ_Pb,SIZ_Bi,SIZ_Po,SIZ_At,SIZ_Rn,SIZ_Fr,SIZ_Ra, - B SIZ_Ac,SIZ_Th,SIZ_Pa,SIZ_U ,SIZ_Np,SIZ_Pu,SIZ_Am,SIZ_Cm, - C SIZ_Bk,SIZ_Cf,SIZ_Es - INTEGER OFF_H ,OFF_He,OFF_Li,OFF_Be,OFF_B ,OFF_C ,OFF_N ,OFF_O , - 1 OFF_F ,OFF_Ne,OFF_Na,OFF_Mg,OFF_Al,OFF_Si,OFF_P ,OFF_S , - 2 OFF_Cl,OFF_Ar,OFF_K ,OFF_Ca,OFF_Sc,OFF_Ti,OFF_V ,OFF_Cr, - 3 OFF_Mn,OFF_Fe,OFF_Co,OFF_Ni,OFF_Cu,OFF_Zn,OFF_Ga,OFF_Ge, - 4 OFF_As,OFF_Se,OFF_Br,OFF_Kr,OFF_Rb,OFF_Sr,OFF_Y ,OFF_Zr, - 5 OFF_Nb,OFF_Mo,OFF_Tc,OFF_Ru,OFF_Rh,OFF_Pd,OFF_Ag,OFF_Cd, - 6 OFF_In,OFF_Sn,OFF_Sb,OFF_Te,OFF_I ,OFF_Xe,OFF_Cs,OFF_Ba, - 7 OFF_La,OFF_Ce,OFF_Pr,OFF_Nd,OFF_Pm,OFF_Sm,OFF_Eu,OFF_Gd, - 8 OFF_Tb,OFF_Dy,OFF_Ho,OFF_Er,OFF_Tm,OFF_Yb,OFF_Lu,OFF_Hf, - 9 OFF_Ta,OFF_W ,OFF_Re,OFF_Os,OFF_Ir,OFF_Pt,OFF_Au,OFF_Hg, - A OFF_Tl,OFF_Pb,OFF_Bi,OFF_Po,OFF_At,OFF_Rn,OFF_Fr,OFF_Ra, - B OFF_Ac,OFF_Th,OFF_Pa,OFF_U ,OFF_Np,OFF_Pu,OFF_Am,OFF_Cm, - C OFF_Bk,OFF_Cf,OFF_Es -C -C In order to add data for another ionization stage to a particular element -C one has to do two things: increase the value of SIZ_ and add the -C data line(s) in the DATA NNN_ -C - PARAMETER (SIZ_H = 2, OFF_H = 1) - INTEGER NNN_H (8*SIZ_H ) - PARAMETER (SIZ_He= 3, OFF_He=OFF_H +SIZ_H ) - INTEGER NNN_He(8*SIZ_He) - PARAMETER (SIZ_Li= 4, OFF_Li=OFF_He+SIZ_He) - INTEGER NNN_Li(8*SIZ_Li) - PARAMETER (SIZ_Be= 4, OFF_Be=OFF_Li+SIZ_Li) - INTEGER NNN_Be(8*SIZ_Be) - PARAMETER (SIZ_B = 4, OFF_B =OFF_Be+SIZ_Be) - INTEGER NNN_B (8*SIZ_B ) - PARAMETER (SIZ_C = 6, OFF_C =OFF_B +SIZ_B ) - INTEGER NNN_C (8*SIZ_C ) - PARAMETER (SIZ_N = 6, OFF_N =OFF_C +SIZ_C ) - INTEGER NNN_N (8*SIZ_N ) - PARAMETER (SIZ_O = 6, OFF_O =OFF_N +SIZ_N ) - INTEGER NNN_O (8*SIZ_O ) - PARAMETER (SIZ_F = 6, OFF_F =OFF_O +SIZ_O ) - INTEGER NNN_F (8*SIZ_F ) - PARAMETER (SIZ_Ne= 6, OFF_Ne=OFF_F +SIZ_F ) - INTEGER NNN_Ne(8*SIZ_Ne) - PARAMETER (SIZ_Na= 6, OFF_Na=OFF_Ne+SIZ_Ne) - INTEGER NNN_Na(8*SIZ_Na) - PARAMETER (SIZ_Mg= 6, OFF_Mg=OFF_Na+SIZ_Na) - INTEGER NNN_Mg(8*SIZ_Mg) - PARAMETER (SIZ_Al= 6, OFF_Al=OFF_Mg+SIZ_Mg) - INTEGER NNN_Al(8*SIZ_Al) - PARAMETER (SIZ_Si= 6, OFF_Si=OFF_Al+SIZ_Al) - INTEGER NNN_Si(8*SIZ_Si) - PARAMETER (SIZ_P = 6, OFF_P =OFF_Si+SIZ_Si) - INTEGER NNN_P (8*SIZ_P ) - PARAMETER (SIZ_S = 6, OFF_S =OFF_P +SIZ_P ) - INTEGER NNN_S (8*SIZ_S ) - PARAMETER (SIZ_Cl= 5, OFF_Cl=OFF_S +SIZ_S ) - INTEGER NNN_Cl(8*SIZ_Cl) - PARAMETER (SIZ_Ar= 5, OFF_Ar=OFF_Cl+SIZ_Cl) - INTEGER NNN_Ar(8*SIZ_Ar) - PARAMETER (SIZ_K = 5, OFF_K =OFF_Ar+SIZ_Ar) - INTEGER NNN_K (8*SIZ_K ) - PARAMETER (SIZ_Ca= 5, OFF_Ca=OFF_K +SIZ_K ) - INTEGER NNN_Ca(8*SIZ_Ca) - PARAMETER (SIZ_Sc= 5, OFF_Sc=OFF_Ca+SIZ_Ca) - INTEGER NNN_Sc(8*SIZ_Sc) - PARAMETER (SIZ_Ti= 5, OFF_Ti=OFF_Sc+SIZ_Sc) - INTEGER NNN_Ti(8*SIZ_Ti) - PARAMETER (SIZ_V = 5, OFF_V =OFF_Ti+SIZ_Ti) - INTEGER NNN_V (8*SIZ_V ) - PARAMETER (SIZ_Cr= 5, OFF_Cr=OFF_V +SIZ_V ) - INTEGER NNN_Cr(8*SIZ_Cr) - PARAMETER (SIZ_Mn= 5, OFF_Mn=OFF_Cr+SIZ_Cr) - INTEGER NNN_Mn(8*SIZ_Mn) - PARAMETER (SIZ_Fe= 5, OFF_Fe=OFF_Mn+SIZ_Mn) - INTEGER NNN_Fe(8*SIZ_Fe) - PARAMETER (SIZ_Co= 5, OFF_Co=OFF_Fe+SIZ_Fe) - INTEGER NNN_Co(8*SIZ_Co) - PARAMETER (SIZ_Ni= 5, OFF_Ni=OFF_Co+SIZ_Co) - INTEGER NNN_Ni(8*SIZ_Ni) - PARAMETER (SIZ_Cu= 3, OFF_Cu=OFF_Ni+SIZ_Ni) - INTEGER NNN_Cu(8*SIZ_Cu) - PARAMETER (SIZ_Zn= 3, OFF_Zn=OFF_Cu+SIZ_Cu) - INTEGER NNN_Zn(8*SIZ_Zn) - PARAMETER (SIZ_Ga= 3, OFF_Ga=OFF_Zn+SIZ_Zn) - INTEGER NNN_Ga(8*SIZ_Ga) - PARAMETER (SIZ_Ge= 3, OFF_Ge=OFF_Ga+SIZ_Ga) - INTEGER NNN_Ge(8*SIZ_Ge) - PARAMETER (SIZ_As= 3, OFF_As=OFF_Ge+SIZ_Ge) - INTEGER NNN_As(8*SIZ_As) - PARAMETER (SIZ_Se= 3, OFF_Se=OFF_As+SIZ_As) - INTEGER NNN_Se(8*SIZ_Se) - PARAMETER (SIZ_Br= 3, OFF_Br=OFF_Se+SIZ_Se) - INTEGER NNN_Br(8*SIZ_Br) - PARAMETER (SIZ_Kr= 3, OFF_Kr=OFF_Br+SIZ_Br) - INTEGER NNN_Kr(8*SIZ_Kr) - PARAMETER (SIZ_Rb= 3, OFF_Rb=OFF_Kr+SIZ_Kr) - INTEGER NNN_Rb(8*SIZ_Rb) - PARAMETER (SIZ_Sr= 3, OFF_Sr=OFF_Rb+SIZ_Rb) - INTEGER NNN_Sr(8*SIZ_Sr) - PARAMETER (SIZ_Y = 3, OFF_Y =OFF_Sr+SIZ_Sr) - INTEGER NNN_Y (8*SIZ_Y ) - PARAMETER (SIZ_Zr= 3, OFF_Zr=OFF_Y +SIZ_Y ) - INTEGER NNN_Zr(8*SIZ_Zr) - PARAMETER (SIZ_Nb= 3, OFF_Nb=OFF_Zr+SIZ_Zr) - INTEGER NNN_Nb(8*SIZ_Nb) - PARAMETER (SIZ_Mo= 3, OFF_Mo=OFF_Nb+SIZ_Nb) - INTEGER NNN_Mo(8*SIZ_Mo) - PARAMETER (SIZ_Tc= 3, OFF_Tc=OFF_Mo+SIZ_Mo) - INTEGER NNN_Tc(8*SIZ_Tc) - PARAMETER (SIZ_Ru= 3, OFF_Ru=OFF_Tc+SIZ_Tc) - INTEGER NNN_Ru(8*SIZ_Ru) - PARAMETER (SIZ_Rh= 3, OFF_Rh=OFF_Ru+SIZ_Ru) - INTEGER NNN_Rh(8*SIZ_Rh) - PARAMETER (SIZ_Pd= 3, OFF_Pd=OFF_Rh+SIZ_Rh) - INTEGER NNN_Pd(8*SIZ_Pd) - PARAMETER (SIZ_Ag= 3, OFF_Ag=OFF_Pd+SIZ_Pd) - INTEGER NNN_Ag(8*SIZ_Ag) - PARAMETER (SIZ_Cd= 3, OFF_Cd=OFF_Ag+SIZ_Ag) - INTEGER NNN_Cd(8*SIZ_Cd) - PARAMETER (SIZ_In= 3, OFF_In=OFF_Cd+SIZ_Cd) - INTEGER NNN_In(8*SIZ_In) - PARAMETER (SIZ_Sn= 3, OFF_Sn=OFF_In+SIZ_In) - INTEGER NNN_Sn(8*SIZ_Sn) - PARAMETER (SIZ_Sb= 3, OFF_Sb=OFF_Sn+SIZ_Sn) - INTEGER NNN_Sb(8*SIZ_Sb) - PARAMETER (SIZ_Te= 3, OFF_Te=OFF_Sb+SIZ_Sb) - INTEGER NNN_Te(8*SIZ_Te) - PARAMETER (SIZ_I = 3, OFF_I =OFF_Te+SIZ_Te) - INTEGER NNN_I (8*SIZ_I ) - PARAMETER (SIZ_Xe= 3, OFF_Xe=OFF_I +SIZ_I ) - INTEGER NNN_Xe(8*SIZ_Xe) - PARAMETER (SIZ_Cs= 3, OFF_Cs=OFF_Xe+SIZ_Xe) - INTEGER NNN_Cs(8*SIZ_Cs) - PARAMETER (SIZ_Ba= 3, OFF_Ba=OFF_Cs+SIZ_Cs) - INTEGER NNN_Ba(8*SIZ_Ba) - PARAMETER (SIZ_La= 3, OFF_La=OFF_Ba+SIZ_Ba) - INTEGER NNN_La(8*SIZ_La) - PARAMETER (SIZ_Ce= 4, OFF_Ce=OFF_La+SIZ_La) - INTEGER NNN_Ce(8*SIZ_Ce) - PARAMETER (SIZ_Pr= 4, OFF_Pr=OFF_Ce+SIZ_Ce) - INTEGER NNN_Pr(8*SIZ_Pr) - PARAMETER (SIZ_Nd= 4, OFF_Nd=OFF_Pr+SIZ_Pr) - INTEGER NNN_Nd(8*SIZ_Nd) - PARAMETER (SIZ_Pm= 3, OFF_Pm=OFF_Nd+SIZ_Nd) - INTEGER NNN_Pm(8*SIZ_Pm) - PARAMETER (SIZ_Sm= 3, OFF_Sm=OFF_Pm+SIZ_Pm) - INTEGER NNN_Sm(8*SIZ_Sm) - PARAMETER (SIZ_Eu= 4, OFF_Eu=OFF_Sm+SIZ_Sm) - INTEGER NNN_Eu(8*SIZ_Eu) - PARAMETER (SIZ_Gd= 3, OFF_Gd=OFF_Eu+SIZ_Eu) - INTEGER NNN_Gd(8*SIZ_Gd) - PARAMETER (SIZ_Tb= 3, OFF_Tb=OFF_Gd+SIZ_Gd) - INTEGER NNN_Tb(8*SIZ_Tb) - PARAMETER (SIZ_Dy= 3, OFF_Dy=OFF_Tb+SIZ_Tb) - INTEGER NNN_Dy(8*SIZ_Dy) - PARAMETER (SIZ_Ho= 3, OFF_Ho=OFF_Dy+SIZ_Dy) - INTEGER NNN_Ho(8*SIZ_Ho) - PARAMETER (SIZ_Er= 3, OFF_Er=OFF_Ho+SIZ_Ho) - INTEGER NNN_Er(8*SIZ_Er) - PARAMETER (SIZ_Tm= 3, OFF_Tm=OFF_Er+SIZ_Er) - INTEGER NNN_Tm(8*SIZ_Tm) - PARAMETER (SIZ_Yb= 3, OFF_Yb=OFF_Tm+SIZ_Tm) - INTEGER NNN_Yb(8*SIZ_Yb) - PARAMETER (SIZ_Lu= 3, OFF_Lu=OFF_Yb+SIZ_Yb) - INTEGER NNN_Lu(8*SIZ_Lu) - PARAMETER (SIZ_Hf= 3, OFF_Hf=OFF_Lu+SIZ_Lu) - INTEGER NNN_Hf(8*SIZ_Hf) - PARAMETER (SIZ_Ta= 3, OFF_Ta=OFF_Hf+SIZ_Hf) - INTEGER NNN_Ta(8*SIZ_Ta) - PARAMETER (SIZ_W = 3, OFF_W =OFF_Ta+SIZ_Ta) - INTEGER NNN_W (8*SIZ_W ) - PARAMETER (SIZ_Re= 3, OFF_Re=OFF_W +SIZ_W ) - INTEGER NNN_Re(8*SIZ_Re) - PARAMETER (SIZ_Os= 3, OFF_Os=OFF_Re+SIZ_Re) - INTEGER NNN_Os(8*SIZ_Os) - PARAMETER (SIZ_Ir= 3, OFF_Ir=OFF_Os+SIZ_Os) - INTEGER NNN_Ir(8*SIZ_Ir) - PARAMETER (SIZ_Pt= 3, OFF_Pt=OFF_Ir+SIZ_Ir) - INTEGER NNN_Pt(8*SIZ_Pt) - PARAMETER (SIZ_Au= 3, OFF_Au=OFF_Pt+SIZ_Pt) - INTEGER NNN_Au(8*SIZ_Au) - PARAMETER (SIZ_Hg= 3, OFF_Hg=OFF_Au+SIZ_Au) - INTEGER NNN_Hg(8*SIZ_Hg) - PARAMETER (SIZ_Tl= 3, OFF_Tl=OFF_Hg+SIZ_Hg) - INTEGER NNN_Tl(8*SIZ_Tl) - PARAMETER (SIZ_Pb= 3, OFF_Pb=OFF_Tl+SIZ_Tl) - INTEGER NNN_Pb(8*SIZ_Pb) - PARAMETER (SIZ_Bi= 3, OFF_Bi=OFF_Pb+SIZ_Pb) - INTEGER NNN_Bi(8*SIZ_Bi) - PARAMETER (SIZ_Po= 3, OFF_Po=OFF_Bi+SIZ_Bi) - INTEGER NNN_Po(8*SIZ_Po) - PARAMETER (SIZ_At= 3, OFF_At=OFF_Po+SIZ_Po) - INTEGER NNN_At(8*SIZ_At) - PARAMETER (SIZ_Rn= 3, OFF_Rn=OFF_At+SIZ_At) - INTEGER NNN_Rn(8*SIZ_Rn) - PARAMETER (SIZ_Fr= 3, OFF_Fr=OFF_Rn+SIZ_Rn) - INTEGER NNN_Fr(8*SIZ_Fr) - PARAMETER (SIZ_Ra= 3, OFF_Ra=OFF_Fr+SIZ_Fr) - INTEGER NNN_Ra(8*SIZ_Ra) - PARAMETER (SIZ_Ac= 3, OFF_Ac=OFF_Ra+SIZ_Ra) - INTEGER NNN_Ac(8*SIZ_Ac) - PARAMETER (SIZ_Th= 3, OFF_Th=OFF_Ac+SIZ_Ac) - INTEGER NNN_Th(8*SIZ_Th) - PARAMETER (SIZ_Pa= 3, OFF_Pa=OFF_Th+SIZ_Th) - INTEGER NNN_Pa(8*SIZ_Pa) - PARAMETER (SIZ_U = 3, OFF_U =OFF_Pa+SIZ_Pa) - INTEGER NNN_U (8*SIZ_U ) - PARAMETER (SIZ_Np= 3, OFF_Np=OFF_U +SIZ_U ) - INTEGER NNN_Np(8*SIZ_Np) - PARAMETER (SIZ_Pu= 3, OFF_Pu=OFF_Np+SIZ_Np) - INTEGER NNN_Pu(8*SIZ_Pu) - PARAMETER (SIZ_Am= 3, OFF_Am=OFF_Pu+SIZ_Pu) - INTEGER NNN_Am(8*SIZ_Am) - PARAMETER (SIZ_Cm= 3, OFF_Cm=OFF_Am+SIZ_Am) - INTEGER NNN_Cm(8*SIZ_Cm) - PARAMETER (SIZ_Bk= 3, OFF_Bk=OFF_Cm+SIZ_Cm) - INTEGER NNN_Bk(8*SIZ_Bk) - PARAMETER (SIZ_Cf= 3, OFF_Cf=OFF_Bk+SIZ_Bk) - INTEGER NNN_Cf(8*SIZ_Cf) - PARAMETER (SIZ_Es= 3, OFF_Es=OFF_Cf+SIZ_Cf) - INTEGER NNN_Es(8*SIZ_Es) - - PARAMETER (NTABLE=OFF_Es+SIZ_Es-1) - INTEGER NNNPFN(8,NTABLE) - - EQUIVALENCE (NNNPFN(1,OFF_H ),NNN_H (1)) - EQUIVALENCE (NNNPFN(1,OFF_He),NNN_He(1)) - EQUIVALENCE (NNNPFN(1,OFF_Li),NNN_Li(1)) - EQUIVALENCE (NNNPFN(1,OFF_Be),NNN_Be(1)) - EQUIVALENCE (NNNPFN(1,OFF_B ),NNN_B (1)) - EQUIVALENCE (NNNPFN(1,OFF_C ),NNN_C (1)) - EQUIVALENCE (NNNPFN(1,OFF_N ),NNN_N (1)) - EQUIVALENCE (NNNPFN(1,OFF_O ),NNN_O (1)) - EQUIVALENCE (NNNPFN(1,OFF_F ),NNN_F (1)) - EQUIVALENCE (NNNPFN(1,OFF_Ne),NNN_Ne(1)) - EQUIVALENCE (NNNPFN(1,OFF_Na),NNN_Na(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mg),NNN_Mg(1)) - EQUIVALENCE (NNNPFN(1,OFF_Al),NNN_Al(1)) - EQUIVALENCE (NNNPFN(1,OFF_Si),NNN_Si(1)) - EQUIVALENCE (NNNPFN(1,OFF_P ),NNN_P (1)) - EQUIVALENCE (NNNPFN(1,OFF_S ),NNN_S (1)) - EQUIVALENCE (NNNPFN(1,OFF_Cl),NNN_Cl(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ar),NNN_Ar(1)) - EQUIVALENCE (NNNPFN(1,OFF_K ),NNN_K (1)) - EQUIVALENCE (NNNPFN(1,OFF_Ca),NNN_Ca(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sc),NNN_Sc(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ti),NNN_Ti(1)) - EQUIVALENCE (NNNPFN(1,OFF_V ),NNN_V (1)) - EQUIVALENCE (NNNPFN(1,OFF_Cr),NNN_Cr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mn),NNN_Mn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Fe),NNN_Fe(1)) - EQUIVALENCE (NNNPFN(1,OFF_Co),NNN_Co(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ni),NNN_Ni(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cu),NNN_Cu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Zn),NNN_Zn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ga),NNN_Ga(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ge),NNN_Ge(1)) - EQUIVALENCE (NNNPFN(1,OFF_As),NNN_As(1)) - EQUIVALENCE (NNNPFN(1,OFF_Se),NNN_Se(1)) - EQUIVALENCE (NNNPFN(1,OFF_Br),NNN_Br(1)) - EQUIVALENCE (NNNPFN(1,OFF_Kr),NNN_Kr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rb),NNN_Rb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sr),NNN_Sr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Y ),NNN_Y (1)) - EQUIVALENCE (NNNPFN(1,OFF_Zr),NNN_Zr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Nb),NNN_Nb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mo),NNN_Mo(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tc),NNN_Tc(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ru),NNN_Ru(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rh),NNN_Rh(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pd),NNN_Pd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ag),NNN_Ag(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cd),NNN_Cd(1)) - EQUIVALENCE (NNNPFN(1,OFF_In),NNN_In(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sn),NNN_Sn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sb),NNN_Sb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Te),NNN_Te(1)) - EQUIVALENCE (NNNPFN(1,OFF_I ),NNN_I (1)) - EQUIVALENCE (NNNPFN(1,OFF_Xe),NNN_Xe(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cs),NNN_Cs(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ba),NNN_Ba(1)) - EQUIVALENCE (NNNPFN(1,OFF_La),NNN_La(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ce),NNN_Ce(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pr),NNN_Pr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Nd),NNN_Nd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pm),NNN_Pm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sm),NNN_Sm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Eu),NNN_Eu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Gd),NNN_Gd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tb),NNN_Tb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Dy),NNN_Dy(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ho),NNN_Ho(1)) - EQUIVALENCE (NNNPFN(1,OFF_Er),NNN_Er(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tm),NNN_Tm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Yb),NNN_Yb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Lu),NNN_Lu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Hf),NNN_Hf(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ta),NNN_Ta(1)) - EQUIVALENCE (NNNPFN(1,OFF_W ),NNN_W (1)) - EQUIVALENCE (NNNPFN(1,OFF_Re),NNN_Re(1)) - EQUIVALENCE (NNNPFN(1,OFF_Os),NNN_Os(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ir),NNN_Ir(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pt),NNN_Pt(1)) - EQUIVALENCE (NNNPFN(1,OFF_Au),NNN_Au(1)) - EQUIVALENCE (NNNPFN(1,OFF_Hg),NNN_Hg(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tl),NNN_Tl(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pb),NNN_Pb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Bi),NNN_Bi(1)) - EQUIVALENCE (NNNPFN(1,OFF_Po),NNN_Po(1)) - EQUIVALENCE (NNNPFN(1,OFF_At),NNN_At(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rn),NNN_Rn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Fr),NNN_Fr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ra),NNN_Ra(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ac),NNN_Ac(1)) - EQUIVALENCE (NNNPFN(1,OFF_Th),NNN_Th(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pa),NNN_Pa(1)) - EQUIVALENCE (NNNPFN(1,OFF_U ),NNN_U (1)) - EQUIVALENCE (NNNPFN(1,OFF_Np),NNN_Np(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pu),NNN_Pu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Am),NNN_Am(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cm),NNN_Cm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Bk),NNN_Bk(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cf),NNN_Cf(1)) - EQUIVALENCE (NNNPFN(1,OFF_Es),NNN_Es(1)) - SAVE NNNPFN,LOCZ,SCALE,FIRST,FFF -C ( 1)( 2) ( 3)( 4) ( 5)( 6) ( 7)( 8) ( 9)(10) ( IP ) G Ion REF - DATA NNN_H/ - 1 200020001,200020011,201620881,231228281,378953411, 1359502, 1,00,D+F H 1 - 2 100010001,100010001,100010001,100010001,100010001, 1359500, 1,01/G H 2 - DATA NNN_He/ - 1 100010001,100010011,102111241,145022061,363059451, 2458104, 2,00,D+F He 1 - 2 200020001,200020071,208524971,382669341,128222452, 5440302, 2,01,D+F He 2 - 3 100010001,100010001,100010001,100010001,100010001, 5440300, 2,02/G He 3 - DATA NNN_Li/ - 1 200020011,201220481,212922881,258731081,394251691, 538901, 3,00,D+F Li 1 - 2 100010001,100010201,126225521, 67216512,351165562, 7561907, 3,01,D+F Li 2 - 3 200020001,200020211,227936571, 69610342,137217102,12241800, 3,02,D+F Li 3 - 4 100010001,100010001,100010001,100010001,100010001,12241800, 3,03/G Li 4 - DATA NNN_Be/ - 1 100010051,104311441,131615641,190623681,298037691, 931900, 4,00,AEL Be 1 - 2 200120231,211422771,249627631,309034911,398545051, 1820600, 4,01,AEL Be 2 - 3 100010001,100010201,126225521, 67216512,351165562,15385000, 4,02,AEL Be 3 - 4 200020001,200020011,201220661,223426161,332644691,21765700, 4,03/AEL Be 4 - DATA NNN_B/ - 1 600060001,600560281,608761991,637466191,693973361, 829500, 5,00,AEL B 1 - 2 100310831,132016901,214226411,315736741,419147071, 2514900, 5,01,AEL B 2 - 3 200721061,233526401,297533311,369040481,440747651, 3792000, 5,02,AEL B 3 - 4 100010001,100010001,100010001,100010001,100010001,25929800, 5,03/G B 4 - DATA NNN_C/ - 1 893292271, 96110042,105311262,126315202,196126432, 1125508, 6,00,D+F C 1 - 2 595060251,620865751,713280191, 95712292,167623542, 2437501, 6,01,D+F C 2 - 3 105513201,180324851,341851341, 88416332,296550722, 4787101, 6,02,D+F C 3 - 4 204922771,262630421,350941931,494556971,644872001, 6447600, 6,03,D+F C 4 - 5 100010001,100010001,100010001,100010001,100010001,39207700, 6,04,G C 5 - 6 200020001,200020001,200020001,200020001,200020001,48998100, 6,05/G C 6 - DATA NNN_N/ - 1 403141851,457051681,594071181, 92913362,203331152, 1452915, 7,00,D+F N 1 - 2 919899541,107211512,124914302,182526232,403762662, 2959202, 7,01,D+F N 2 - 3 596862721,684177081, 88110342,128317062,239334312, 4742501, 7,02,D+F N 3 - 4 112816481,240733751,462068491,116419932,283736822, 7744900, 7,03,D+F N 4 - 5 210124681,293634211,391145791,539862151,703178471, 9786200, 7,04,D+F N 5 - 6 100010001,100010001,100010001,100010001,100010001,55205700, 7,05/G N 6 - DATA NNN_O/ - 1 874789691,924795711, 99410492,115213492,169022242, 1361307, 8,00,D+F O 1 - 2 424151091,622874781, 91312832,221842502, 79914013, 3510711, 8,01,D+F O 2 - 3 95610702,118113032,149619922,329761642,101914173, 5488500, 8,02,D+F O 3 - 4 603567171,775391141,106612482,143716252,181420032, 7739300, 8,03,D+F O 4 - 5 124420321,306943181,606281181,101712232,142916342,11387300, 8,04,D+F O 5 - 6 215026541,323137551,421546491,508255151,594863811,13807900, 8,05/AEL O 6 - DATA NNN_F/ - 1 575958511,589859231,595860671,636470031,815199581, 1741802, 9,00,D+F F 1 - 2 900296401,102610802,113912542,152921152,318348952, 3498003, 9,01,D+F F 2 - 3 469162651,791295541,121419552,402686872,154822203, 6264500, 9,02,D+F F 3 - 4 99511422,129214572,170523002,320140922,498458762, 8713900, 9,03,D+F F 4 - 5 615472711, 87710602,127215002,172919582,218624152,11421300, 9,04,D+F F 5 - 6 135324181,377252001,661580261, 94410852,122613672,15711700, 9,05/AEL F 6 - DATA NNN_Ne/ - 1 100010001,100010051,105313051,210239461, 74013022, 2155808,10,00,D+F Ne 1 - 2 580158751,591759741,642687101,159332652, 64111533, 4106907,10,01,D+F Ne 2 - 3 93510272,110411662,127116062,257647882, 75110223, 6350000,10,02,D+F Ne 3 - 4 529774371, 94611322,135816202,188221442,240626682, 9701900,10,03,D+F Ne 4 - 5 103312152,140616092,181320182,222224262,263128352,12630000,10,04,AEL Ne 5 - 6 629178711, 98311802,136715512,173619202,210422892,15790900,10,05/AEL Ne 6 - DATA NNN_Na/ - 1 200020001,200320211,207322131,253031421,417657451, 513802,11,00,D+F Na 1 - 2 100010001,100010161,119621261, 50711872,246445382, 4728901,11,01,D+F Na 2 - 3 580158751,591860351, 71813142,321968812,106014333, 7165000,11,02,D+F Na 3 - 4 96910772,116012242,130714232,153916552,177118872, 9888000,11,03,D+F Na 4 - 5 601386081,108812932,148916832,187820722,226624612,13836900,11,04,AEL Na 5 - 6 105712442,144616652,189221182,234425702,279630222,17209000,11,05/AEL Na 6 - DATA NNN_Mg/ - 1 100010011,101410621,118414581,204831781,509479731, 764404,12,00,D+F Mg 1 - 2 200120051,202921001,226926901,368457091, 92814872, 1503101,12,01,D+F Mg 2 - 3 100010001,100110611,177455431,176546012, 99718753, 8011905,12,02,D+F Mg 3 - 4 579758751,591459501,600560591,611461681,622362781,10928900,12,03,AEL Mg 4 - 5 100611232,120612752,134214102,147815462,161416822,14122900,12,04,AEL Mg 5 - 6 674896701,121814462,167018942,211723412,256527892,18648900,12,05/AEL Mg 6 - DATA NNN_Al/ - 1 558857701,583558761,593260591,635969541,796790971, 598400,13,00,D+F Al 1 - 2 100310211,110313021,172828201, 55311252,215637942, 1882203,13,01,D+F Al 2 - 3 200320201,208622331,250530971,410251081,611571211, 2844000,13,02,D+F Al 3 - 4 100010001,100210881,207436531,523168101,838999681,11996000,13,03,D+F Al 4 - 5 577758651,591259631,604461351,622563161,640764981,15377000,13,04,AEL Al 5 - 6 103511582,124713242,140014772,155316292,170517812,19042000,13,05/AEL Al 6 - DATA NNN_Si/ - 1 825189211, 95210052,106211532,134317202,237934082, 814913,14,00,D+F Si 1 - 2 563057761,588160311,631768671,791097651,127817282, 1634000,14,01,D+F Si 2 - 3 101110771,126716471,232438081, 71914052,262045302, 3346001,14,02,D+F Si 3 - 4 200720521,217224081,284439171,551370951, 86810262, 4513000,14,03,D+F Si 4 - 5 100010001,100210881,207436531,523168101,838999681,16672900,14,04,FAK Si 5 - 6 575458521,591459851,610063201,672674071,843698661,20510900,14,05/AEL Si 6 - DATA NNN_P/ - 1 402643441,496757481,658274401,833492941,103511532, 1048300,15,00,AEL P 1 - 2 874497931,106011282,119812802,138415142,164717802, 1972000,15,01,AEL P 2 - 3 564058061,604164611,709579551, 90410172,112912422, 3015500,15,02,AEL P 3 - 4 100811411,149720221,280936121,441552181,602168241, 5135400,15,03,AEL P 4 - 5 200420781,227025361,281430911,336936471,392542021, 6500700,15,04,AEL P 5 - 6 100010001,100010001,100010001,100010001,100010001,22041300,15,05/G P 6 - DATA NNN_S/ - 1 822887891,930697831,102610932,121614492,185124742, 1035708,16,00,D+F S 1 - 2 443056011,694982961, 96911522,144218572,227326892, 2339900,16,01,D+F S 2 - 3 91610392,113512242,136416942,233429882,364242962, 3500000,16,02,D+F S 3 - 4 560058861,633871081, 82410062,123314602,168619132, 4728900,16,03,D+F S 4 - 5 104512901,177025421,375163021,122420462,286036742, 7250000,16,04,D+F S 5 - 6 202321571,241428261,358355061, 78310152,124814802, 8802800,16,05/D+F S 6 - DATA NNN_Cl/ - 1 538155931,571657911,598067191, 89013782,227737172, 1300916,17,00,D+F Cl 1 - 2 873396771,104411072,118513532,175525872,406763932, 2379903,17,01,D+F Cl 2 - 3 506569571, 87610522,134421682,439092662,182132573, 3990006,17,02,D+F Cl 3 - 4 95110872,120013232,154921252,345149322,641378942, 5350000,17,03,D+F Cl 4 - 5 558960371,677779341, 95311692,138816082,182720472, 6780000,17,04/D+F Cl 5 - DATA NNN_Ar/ - 1 100010001,100010051,106913911,240147261, 90716112, 1575411,18,00,D+F Ar 1 - 2 550256831,578158781,636585461,151530162, 58010303, 2762007,18,01,D+F Ar 2 - 3 92110362,112412002,133216772,254443722, 76512833, 4090003,18,02,D+F Ar 3 - 4 582082081,103112292,149920212,309750502,720793642, 5978900,18,03,D+F Ar 4 - 5 97111072,123213982,172625622,463976582,106413633, 7500000,18,04/D+F Ar 5 - DATA NNN_K/ - 1 200020011,200720361,211923291,280137141,525575741, 433803,19,00,D+F K 1 - 2 100010001,100110341,135929551, 79119282,405274892, 3180905,19,01,D+F K 2 - 3 554657081,581260301, 73012702,285363872,129023363, 4600005,19,02,D+F K 3 - 4 96010862,118413212,180836632, 90321023,416863253, 6090000,19,03,D+F K 4 - 5 657793361,119515082,195826322,352944302,533162332, 8259900,19,04/D+F K 5 - DATA NNN_Ca/ - 1 100110061,104311741,145919971,294345051, 69010322, 611003,20,00,D+F Ca 1 - 2 205822781,279234761,427553061,688994901,136319772, 1186701,20,01,D+F Ca 2 - 3 100010001,100510821,168744821,130232522, 69012813, 5121003,20,02,D+F Ca 3 - 4 555157161,585662471, 82816862, 42510013,168423663, 6700000,20,03,D+F Ca 4 - 5 99411262,123814062,182930402,484766392, 84310223, 8438900,20,04/D+F Ca 5 - DATA NNN_Sc/ - 1 924696691,105212282,151219062,240530032,368944512, 653900,21,00,AEL Sc 1 - 2 190424662,297634542,391743752,482952832,573761912, 1280000,21,01,AEL Sc 2 - 3 976799291,101110322,105810882,111911502,118112122, 2475000,21,02,AEL Sc 3 - 4 100010001,100510821,168744821,130232522, 69012813, 7390000,21,03,FAK Sc 4 - 5 555157161,585662471, 82816862, 42510013,168423663, 9200000,21,04/FAK Sc 5 - DATA NNN_Ti/ - 1 181021172,260333222,430155582,710089242,110213293, 681900,22,00,D+F Ti 1 - 2 474659872,721284672, 98211413,134515623,177919963, 1356900,22,01,D+F Ti 2 - 3 228327012,308134272,381143862,534563472,734983512, 2747000,22,02,D+F Ti 3 - 4 971498311, 99210032,102610572,108711172,114711782, 4324000,22,03,D+F Ti 4 - 5 100010001,100510821,168744821,130232522, 69012813, 9980000,22,04/FAK Ti 5 - DATA NNN_V/ - 1 272835172,425851532,632278322, 97212013,146817723, 674000,23,00,AEL V 1 - 2 373954132,743597002,121414713,173920143,229225713, 1464900,23,01,AEL V 2 - 3 323142642,519660272,679975352,824789522, 96610363, 2930900,23,02,AEL V 3 - 4 248329302,324234952,373439752,421744582,469949412, 4800000,23,03,AEL V 4 - 5 970698231,990699881,100710152,102410322,104010482, 6500000,23,04/AEL V 5 - DATA NNN_Cr/ - 1 717277611, 92911652,152620872,295141952,550468122, 676400,24,00,D+F Cr 1 - 2 71611552,205635512,558281952,115315823,205625293, 1649000,24,01,D+F Cr 2 - 3 280639822,538369722, 87610823,129115003,170919183, 3095000,24,02,D+F Cr 3 - 4 377150952,616070292,791788382, 97610683,116012523, 5000000,24,03,D+F Cr 4 - 5 264730962,341436462,394042872,463549832,533056782, 7300000,24,04/D+F Cr 5 - DATA NNN_Mn/ - 1 600060321,629270891, 86911302,151020222,267534752, 743100,25,00,AEL Mn 1 - 2 739594821,139921212,309342852,567372412, 97112553, 1563600,25,01,AEL Mn 2 - 3 98417472,265535782,454754842,641973532,828792212, 3369000,25,02,AEL Mn 3 - 4 328847052,586668342,771785912, 94710343,112112093, 5300000,25,03,AEL Mn 4 - 5 422055132,636770792,779285062,921999322,106411363, 7600000,25,04/AEL Mn 5 - DATA NNN_Fe/ -C 1 197023222,274433302,416753952,723799822,139419053, 787038,26,00,D+F Fe 1 - 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). - 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2! Kurucz -c 2 409453722,686687452,110213823,174322233,286437043, 1617902,26,01,D+F Fe 2 -c 3 262136422,501167232, 87911303,138916483,190721673, 3064300,26,02,D+F Fe 3 - 3 262136422,501167232, 87911303,138916483,190721673, 3065200,26,02,D+F Fe 3 ! Kurucz - 4 98723522,420363072, 87011423,145117913,215925463, 5700000,26,03,AEL Fe 4 - 5 388854482,666275742,846693572,102511143,120312923, 7900000,26,04/D+F Fe 5 - DATA NNN_Co/ -c 1 199427202,335740022,474957182,708090462,118315403, 786000,27,00,D+F Co 1 - 1 199427202,335740022,474957182,708090462,118315403, 788100,27,00,D+F Co 1 - 2 279739202,490858232,684582472,104713233,159818733, 1704900,27,01,D+F Co 2 - 3 279836622,461857562,720693022,124915873,192522633, 3349000,27,02,D+F Co 3 - 4 262136422,501167232, 87911303,138916483,190821673, 5300000,27,03,FAK Co 4 - 5 98723522,420363072, 87011423,145117913,215925463, 8300000,27,04/FAK Co 5 - DATA NNN_Ni/ -c 1 227027622,306233052,356839222,446052912,652382292, 763314,28,00,D+F Ni 1 - 1 227027622,306233052,356839222,446052912,652382292, 763996,28,00,D+F Ni 1 - 2 108416342,222428472,353944332,577378932,110314303, 1814900,28,01,D+F Ni 2 - 3 198724282,293236452,468362702, 86511123,136016073, 3516000,28,02,D+F Ni 3 - 4 279836622,461857562,720693022,124915873,192522633, 5600000,28,03,FAK Ni 4 - 5 262136422,501167232, 87911303,138916483,190721673, 7900000,28,04/FAK Ni 5 - DATA NNN_Cu/ - 1 201620781,231026761,314737361,450555381,692386911, 772301,29,00,D+F Cu 1 - 2 109415761,247938311, 58910042,190937022, 68311693, 2028903,29,01,D+F Cu 2 - 3 897195961,107212972,165021182,260230862,356940532, 3682900,29,02/D+F Cu 3 - DATA NNN_Zn/ - 1 100010001,100410231,108712611,167124841,388460411, 939102,30,00,D+F Zn 1 - 2 200020021,201620761,223726341,351352061, 80812472, 1796001,30,01,D+F Zn 2 - 3 100610471,122617301,300566361,149924112,332342352, 3970000,30,02/D+F Zn 3 - DATA NNN_Ga/ - 1 403245601,493151431,529654331,559358091,611065171, 600000,31,00,AEL Ga 1 - 2 99710051,104511541,135016501,208226431,321837921, 2050900,31,01,AEL Ga 2 - 3 199820071,204521391,229124761,266028451,302932131, 3070000,31,02/AEL Ga 3 - DATA NNN_Ge/ - 1 502665261,755183501,901496201,102410942,117912812, 787900,32,00,AEL Ge 1 - 2 422848161,512153401,557458941,636270361,794489061, 1593000,32,01,AEL Ge 2 - 3 100010261,114613921,175221251,249828711,324436181, 3421000,32,02/AEL Ge 3 - DATA NNN_As/ - 1 403143241,491856701,649173781,840396751,113013392, 981000,33,00,AEL As 1 - 2 593676641,884697521,105911572,129515012,180322212, 1858700,33,01,AEL As 2 - 3 484470541, 91510972,125614082,157017612,199722912, 2829900,33,02/AEL As 3 - DATA NNN_Se/ - 1 630172361,799686381,919797221,102810942,117712832, 975000,34,00,AEL Se 1 - 2 438055511,691582151, 94510732,121413672,152016732, 2150000,34,01,AEL Se 2 - 3 651982921, 94610382,113212492,139515462,169718482, 3200000,34,02/AEL Se 3 - DATA NNN_Br/ - 1 437347431,498951671,538559501, 74710812,169126672, 1183910,35,00,D+F Br 1 - 2 705183611, 93510092,111614162,222932532,427652992, 2160000,35,01,D+F Br 2 - 3 510869921, 87410312,123116552,236530712,377744832, 3590000,35,02/D+F Br 3 - DATA NNN_Kr/ - 1 100010001,100010051,105012781,198535971, 65911422, 1399507,36,00,D+F Kr 1 - 2 461049811,522254261,609088131,168935052, 68612253, 2455908,36,01,D+F Kr 2 - 3 759990901,101911142,129017782,302856642, 99414333, 3690000,36,02/D+F Kr 3 - DATA NNN_Rb/ - 1 200020011,200720361,211523021,269434141,459163351, 417502,37,00,D+F Rb 1 - 2 100010001,100110321,129524961, 61014202,291753192, 2750004,37,01,D+F Rb 2 - 3 473650891,533156051, 66810932,232950852, 99915303, 4000000,37,02/D+F Rb 3 - DATA NNN_Sr/ - 1 100110041,104111741,146019721,281941411,607785251, 569202,38,00,D+F Sr 1 - 2 202621931,255331271,384347931,624085761,122417632, 1102600,38,01,D+F Sr 2 - 3 100010001,100110321,129524961, 61014202,291753192, 4300000,38,02/FAK Sr 3 - DATA NNN_Y/ -c 1 791587851,100012192,155119942,254031782,389946932, 637900,39,00,AEL Y 1 - 1 791587851,100012192,155119942,254031782,389946932, 621710,39,00,AEL Y 1 ! From Kurucz - 2 118217102,220827002,319036792,416646512,513256072, 1223000,39,01,AEL Y 2 - 3 92510012,104710862,112311612,120212472,132814282, 2050000,39,02/AEL Y 3 - DATA NNN_Zr/ - 1 141320802,291439702,531170262, 92712273,162521053, 663400,40,00,D+F Zr 1 ! Ion. potential from NIST P.A. Hackett, M.R. Humphries, S.A. Mitchell, and D.M. Rayner, J. Chem. Phys. 85, 3194-3197 (1986) - 2 354454352,724689652,107212643,148517093,193321573, 1312900,40,01,D+F Zr 2 - 3 209727032,324537052,415446282,510255752,604965222, 2298000,40,02/D+F Zr 3 - DATA NNN_Nb/ - 1 256636022,465759302,749693962,116514243,171520333, 687900,41,00,AEL Nb 1 -c 1 256636022,465759302,749693962,116514243,171520333, 675890,41,00,AEL Nb 1 ! From Kurucz - 2 335157222, 84511463,147718363,221826083,299933893, 1431900,41,01,AEL Nb 2 - 3 223725352,280830972,340937362,406844002,473150632, 2503900,41,02/AEL Nb 3 - DATA NNN_Mo/ -c 1 703972941, 82610822,154822682,327244912,571469372, 709900,42,00,D+F Mo 1 - 1 703972941, 82610822,154822682,327244912,571469372, 709250,42,00,D+F Mo 1 ! From Kurucz - 2 69113342,270146932, 71810043,131916543,200323603, 1614900,42,01,NPk Mo 2 ! PFs are calculated using energy levels from Nilsson & Pickering, 2003, Phys. Scr., 67, 223 - 3 267645462,669890262,115514323,173620673,242528083, 2714900,42,02/AEL Mo 3 - DATA NNN_Tc/ - 1 90113722,190525812,348647032,631684102,110714373, 728000,43,00,Pal Tc 1 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - 2 132521482,335250142, 72110033,135517843,229929083, 1525900,43,01,Pal Tc 2 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - 3 80117462,174618952,189518952,189518952,189518952, 3000000,43,02/Pal Tc 3 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - DATA NNN_Ru/ - 1 176824122,318941082,515263202,761790472,106112303, 736400,44,00,AEL Ru 1 - 2 221934642,501968372, 88911173,136316243,189221613, 1675900,44,01,AEL Ru 2 - 3 210622722,241025422,267928262,297731272,327834282, 2846000,44,02/AEL Ru 3 - DATA NNN_Rh/ - 1 148520202,255230902,364942462,489656082,638872352, 746000,45,00,AEL Rh 1 - 2 153421292,288137912,484660322,720187062,101011483, 1807000,45,01,AEL Rh 2 - 3 254537212,492362292,770592182,107312243,137615273, 3104900,45,02/AEL Rh 3 - DATA NNN_Pd/ - 1 115919651,320746011,607576761, 95011642,141817172, 832900,46,00,AEL Pd 1 - 2 755087211,105913442,173122222,282034722,412247732, 1941900,46,01,AEL Pd 2 - 3 180223462,289735212,414247632,538460052,662672472, 3292000,46,02/AEL Pd 3 - DATA NNN_Ag/ - 1 200020001,200220141,206422141,257633021,455164681, 757403,47,00,D+F Ag 1 - 2 100810581,125817401,260641031, 66210072,135316982, 2148000,47,01,D+F Ag 2 - 3 795887491, 97711762,156620252,248329422,340038582, 3481900,47,02/D+F Ag 3 - DATA NNN_Cd/ - 1 100010001,100410241,109212891,176827421,444268771, 899003,48,00,D+F Cd 1 - 2 200020021,201720921,233329881,451475371,127520782, 1690301,48,01,D+F Cd 2 - 3 100310281,114815371,246138311,519265531,791492761, 3747000,48,02/D+F Cd 3 - DATA NNN_In/ - 1 252431921,368440461,433746521,512259221,723389021, 578400,49,00,D+F In 1 - 2 100110071,104611651,146118581,225426511,304734431, 1886000,49,01,D+F In 2 - 3 200120111,205021611,243628031,317035371,390442701, 2802900,49,02/D+F In 3 - DATA NNN_Sn/ - 1 232637101,488058571,669074381,816189091, 97210632, 734200,50,00,AEL Sn 1 - 2 286335941,408144471,479351961,571862901,686274341, 1462700,50,01,AEL Sn 2 - 3 100010251,114013811,175321601,256829751,338337901, 3049000,50,02/AEL Sn 3 - DATA NNN_Sb/ - 1 404043481,494656811,646772781,813490751,101411372, 863900,51,00,AEL Sb 1 - 2 303147981,618472951,827392621,103711702,131214532, 1650000,51,01,AEL Sb 2 - 3 313037601,429347901,536260591,689477591,862494881, 2529900,51,02/AEL Sb 3 - DATA NNN_Te/ - 1 526258801,657372351,784284071,897095741,102711082, 900900,52,00,AEL Te 1 - 2 440855541,686481251, 93810792,125414792,176321132, 1860000,52,01,AEL Te 2 - 3 349054751,699883081, 96611302,134216202,197724212, 2800000,52,02/AEL Te 3 - DATA NNN_I/ - 1 405342041,438645621,475751071,587974491,102214572, 1045404,53,00,D+F I 1 - 2 568567471,773485861, 94510362,112712182,130914002, 1909000,53,01,D+F I 2 - 3 514269581, 86910562,130716652,215327742,351843662, 3200000,53,02/AEL I 3 - DATA NNN_Xe/ - 1 100010001,100010091,109515351,291060661,119621482, 1212716,54,00,D+F Xe 1 - 2 414844131,465649111,538464651, 87112232,158019362, 2120000,54,01,D+F Xe 2 - 3 615475101,867797531,112213462,157618062,203622662, 3209900,54,02/D+F Xe 3 - DATA NNN_Cs/ - 1 200020001,201020501,215623871,283536181,462756261, 389300,55,00,D+F Cs 1 - 2 100010001,100310371,119016501,269146361, 77912412, 2510000,55,01,D+F Cs 2 - 3 424445601,481750061,516953311,549356551,581759791, 3500000,55,02/D+F Cs 3 - DATA NNN_Ba/ - 1 101210791,135119351,282340571,574580391,111015062, 521002,56,00,D+F Ba 1 - 2 262638611,504160621,698579371, 91010692,129115952, 1000000,56,01,D+F Ba 2 - 3 100010001,100310351,118416321,264945521, 76512182, 3700000,56,02/FAK Ba 3 - DATA NNN_La/ - 1 71111992,172323592,312540402,510763182,765791012, 557700,57,00,AEL La 1 - 2 204529582,383647882,582469262,807992692,104911723, 1106000,57,01,AEL La 2 - 3 94712552,148416582,179819212,203621522,227424042, 1917700,57,02/AEL La 3 - DATA NNN_Ce/ - 1 516771922,101415733,230431963,422563713,661579353, 553870,58,00,AEL Ce 1 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 - 2 71918863,305242193,538665523,771988853,100511224, 1085000,58,01,MZH Ce 2 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 - 3 506183092,108612923,146416133,174418603,196520603, 2020000,58,02,CCB Ce 3 ! PFs are taken from Cowley & Barisciano 1994, Obs., 114, 308 - 4 118012722,134214202,152616852,191722342,264131332, 3690600,58,03/RW Ce 4 ! PFs are calculated using energy levels from Reader & Wyart 2009, Phys. Rev. A, 80, 042517 - DATA NNN_Pr/ - 1 146526632,508289352,142720943,287237333,465456163, 547300,59,00,Sne Pr 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 53615083,324256453, 86012064,159720354,251930474, 1055000,59,01,ISA Pr 2 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 - 3 421093902,165924663,331041793,507660143,700980743, 2162400,59,02,ISA Pr 3 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 - 4 373649462,593368882,785988552, 98810923,119813043, 3900000,59,03/AEL Pr 4 ! PFs are calculated using NIST energy levels - DATA NNN_Nd/ - 1 145623072,410172132,120218793,276138313,505263693, 552500,60,00,Sne Nd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 47511303,223037433,559777223,100512564,151817894, 1073000,60,01,ISA Nd 2 ! PFs are calculated using energy levels from Mashonkina et al. 2005, A&A, 441, 309 - 3 432699302,204835193,525971403, 90710984,128314614, 2218000,60,02,ISA Nd 3 ! PFs are calculated using energy levels from Ryabchikova et al. 2006, A&A, 456, 329 - 4 104717683,241529543,339937663,407343323,455447453, 4042000,60,03/Wyt Nd 4 ! PFs are calculated using energy levels from Wyart et al. 2006, J. Phys. B39, L77 - DATA NNN_Pm/ - 1 293029302,339657372, 97415223,219529733,383647633, 558200,61,00,Fiv Pm 1 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - 2 53611273,274552953, 86912833,176222974,288035004, 1090000,61,01,Fiv Pm 2 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - 3 49012373,262048233,482348233,519661563,709279783, 2230000,61,02/Fiv Pm 3 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - DATA NNN_Sm/ - 1 92915672,222431062,444763802, 89612173,159520253, 564370,62,00,AEL Sm 1 - 2 315059662, 97114563,204627093,342541693,490556383, 1106900,62,01,AEL Sm 2 - 3 269037812,520270372, 91111273,133915483,172719093, 2340000,62,02/AEL Sm 3 - DATA NNN_Eu/ - 1 800080571,851699301,127617362,240433032,444958442, 567045,63,00,AEL Eu 1 - 2 125416052,211828182,375549622,644381732,101112213, 1124100,63,01,AEL Eu 2 - 3 82514782, 47913863,315459503, 98114674,204226924, 2492000,63,02,ISA Eu 3 ! PFs are calculated using energy levels from Wyart et al. 2008, A&A, 483, 339 - 4 353543472,487852542,553557522,592460632,617962762, 4265000,63,03/AEL Eu 4 ! PFs are calculated using NIST energy levels - DATA NNN_Gd/ - 1 244232982,441460242, 82611223,149719523,247930643, 615000,64,00,Sne Gd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 534793262,139219123,247730843,371043333,495055893, 1209000,64,01,AEL Gd 2 - 3 364145232,514756362,604864112,673870372,732276072, 2063000,64,02/AEL Gd 3 - DATA NNN_Tb/ - 1 546880382,113515623,209227313,347543173,524362333, 586390,65,00,Sne Tb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 56510823,163922043,279234353,417550623,615575303, 1151900,65,01,Sne Tb 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 53713323,276551143, 85012894,181224014,304037114, 2191000,65,02/ISA Tb 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) - DATA NNN_Dy/ - 1 175219662,262038952,604693902,142320733,288338103, 593890,66,00,Sne Dy 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 347359162,108619003,300742453,533359923,606555733, 1167000,66,01,Sne Dy 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 320279972,191238513, 66810374,148019834,253331184, 2280000,66,02/ISA Dy 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) - DATA NNN_Ho/ - 1 222635002,542276772,100312353,145716713,187020703, 602160,67,00,FAK Ho 1 - 2 321455092,112322203,401966563,102014674,200226144, 1180000,67,01,Bor Ho 2 ! PFs are taken from Bord & Cowley 2002, Sol. Phys., 211, 3 - 3 222635002,542276772,100312353,145716713,187020703, 2284000,67,02/AEL Ho 3 - DATA NNN_Er/ - 1 131715322,213632462,504577482,115416533,226829683, 610780,68,00,Sne Er 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 282946962, 81713443,201827463,339638403,399938623, 1193000,68,01,Sne Er 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 801281851, 91511592,166126662,472591362,190642503, 2274000,68,02/Irw Er 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 - DATA NNN_Tm/ - 1 800381111, 87510702,147621462,310343462,585475982, 618436,69,00,AEL Tm 1 - 2 156718872,279244452,678196342,128316243,197823443, 1205000,69,01,AEL Tm 2 - 3 93517192,364666132,103414613,192624193,293334613, 2368000,69,02/AEL Tm 3 - DATA NNN_Yb/ - 1 104410001,100011021,142920191,299545391, 68910342, 625394,70,00,Sne Yb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 200120901,270345231, 81714042,223533112,461959862, 1218400,70,01,AEL Yb 2 - 3 100312561,250851931, 91914182,198626022,323638692, 2505000,70,02/AEL Yb 3 - DATA NNN_Lu/ - 1 514664441,759086851, 99211442,133315612,182721252, 542589,71,00,AEL Lu 1 - 2 125924831,438667801, 98714112,199727872,380850742, 1389900,71,01,AEL Lu 2 -C 2 112718911,335853801,742987841,895879721,626944081, 1389900,71,01,Sne Lu 2 - 3 323948621,661297271,158626482,426865032, 93712843, 2095960,71,02/AEL Lu 3 - DATA NNN_Hf/ - 1 659294081,128016962,222528952,372047062,585171462, 700000,72,00,AEL Hf 1 - 2 99117882,274638812,520867322, 84410313,123314453, 1489900,72,01,AEL Hf 2 - 3 187427702,343739872,448049452,539358282,625266642, 2329900,72,02/AEL Hf 3 - DATA NNN_Ta/ - 1 65210892,171325762,373552252,705192012,116414343, 787900,73,00,AEL Ta 1 - 2 192837842,600784802,111113823,165419233,218524383, 1620000,73,01,AEL Ta 2 - 3 99117872,274638812,520867312, 84410313,123314453, 2400000,73,02/FAK Ta 3 - DATA NNN_W/ - 1 398981651,130019172,273438022,516168382, 88411163, 797900,74,00,AEL W 1 - 2 131429482,523279952,111414623,183422233,262130233, 1770000,74,01,AEL W 2 - 3 192837842,600784792,111113823,165419233,218524383, 2500000,74,02/FAK W 3 - DATA NNN_Re/ - 1 600963001, 75910412,150121572,301940972,539168952, 787000,75,00,AEL Re 1 - 2 73710852,190731262,464964142, 83810503,127315053, 1660000,75,01,AEL Re 2 - 3 131429482,523279952,111414623,183422233,262130233, 2600000,75,02/FAK Re 3 - DATA NNN_Os/ - 1 110815502,216829732,398752322,672484682,104612673, 850000,76,00,AEL Os 1 - 2 168225972,362046562,566766422,757484612, 93010103, 1700000,76,01,AEL Os 2 - 3 73710852,190731262,464964142, 83810503,127315053, 2700000,76,02/FAK Os 3 - DATA NNN_Ir/ - 1 128117692,236030402,381847322,582671422, 87110533, 896700,77,00,AEL Ir 1 ! IP=8.96702 eV according to NIST - 2 216133402,476163702,811599542,118413753,156417503, 1691000,77,01,VKM Ir 2 ! PFs are calculated from energy levels of van Kleef & Metsch 1978, Physica C95, 251; IP=16.91 eV from Carlson et al. 1970, Atomic Data and Nuclear Data Table, 2, 63 - 3 168225972,362046562,566766422,757484612, 93010103, 2800000,77,02/FAK Ir 3 - DATA NNN_Pt/ - 1 158918512,207523002,254328242,316335762,407246582, 900000,78,00,AEL Pt 1 - 2 98115462,224930742,401150612,623475412, 89910583, 1855900,78,01,AEL Pt 2 - 3 110815502,216829732,398752322,672484682,104612673, 2900000,78,02/FAK Pt 3 - DATA NNN_Au/ - 1 203222611,265731251,364042301,494958601,702084731, 922000,79,00,AEL Au 1 - 2 120521331,357753801, 75310062,130516572,206925452, 2050000,79,01,AEL Au 2 - 3 651780821,108814772,195925252,316338622,460853882, 3000000,79,02/AEL Au 3 - DATA NNN_Hg/ - 1 100010001,100110111,105211851,152122101,341552811, 1043002,80,00,D+F Hg 1 - 2 200320211,210023021,268834231,480472341,111416912, 1875000,80,01,D+F Hg 2 - 3 104012871,186129471,458664151, 82410072,119013732, 3420000,80,02/D+F Hg 3 - DATA NNN_Tl/ - 1 200420711,222424271,265429161,325637371,442853911, 610500,81,00,AEL Tl 1 - 2 100010021,101910801,121414641,189525811,358949721, 2041900,81,01,AEL Tl 2 - 3 200020311,216624611,296337451,489064791, 85711212, 2979900,81,02/AEL Tl 3 - DATA NNN_Pb/ - 1 103411711,147819101,244331781,434862751, 93113762, 741404,82,00,D+F Pb 1 - 2 204122231,248227841,311535621,429153941,651976431, 1502800,82,01,D+F Pb 2 - 3 100210131,106812201,154522671,381665951, 95512512, 3192900,82,02/D+F Pb 3 - DATA NNN_Bi/ - 1 400140351,416944121,474851591,564362181,690477231, 728700,83,00,AEL Bi 1 - 2 106814451,204427341,350744811,586879131,108314772, 1667900,83,01,AEL Bi 2 - 3 205523051,264830231,345439921,469156001,675281671, 2555900,83,02/AEL Bi 3 - DATA NNN_Po/ - 1 500950661,518153561,559058941,628968071,748483501, 843000,84,00,AEL Po 1 - 2 443756241,696282451, 95411012,128615262,182922012, 1900000,84,01,FAK Po 2 - 3 336953201,682481011, 93810882,127915272,184622442, 2700000,84,02/FAK Po 3 - DATA NNN_At/ - 1 402841621,431544771,463148311,520059491,734896851, 930000,85,00,FAK At 1 - 2 576168741,788387631, 96910642,116012552,135014462, 2000000,85,01,FAK At 2 - 3 490265341,812797201,116614322,179622692,285035302, 2900000,85,02/FAK At 3 - DATA NNN_Rn/ - 1 100010001,100010031,102311051,133018071,264539391, 1074500,86,00,AEL Rn 1 - 2 402841621,431544771,463148311,520059491,734996851, 2000000,86,01,FAK Rn 2 - 3 576168741,788387631, 96910642,116012552,135014462, 3000000,86,02/FAK Rn 3 - DATA NNN_Fr/ - 1 200020011,201220591,218124481,296538611,488859141, 400000,87,00,FAK Fr 1 - 2 100010001,100010031,102311051,133018071,264539401, 2200000,87,01,FAK Fr 2 - 3 421645151,477449611,511852711,542455761,572958821, 3300000,87,02/FAK Fr 3 - DATA NNN_Ra/ - 1 104110411,105712431,155420871,293741981,596683361, 527800,88,00,Qui Ra 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 2 198321961,258631331,381946231,552565051,754486211, 1015000,88,01,Qui Ra 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 3 100010001,100010031,102311051,133018071,264539391, 3400000,88,02/FAK Ra 3 - DATA NNN_Ac/ - 1 441654441,664281721,101912862,163320772,263333182, 517000,89,00,Qui Ac 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 2 195142621, 72610952,153420412,261732632,397747612, 1175000,89,01,Qui Ac 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 3 723989131,103511752,130814352,155416652,177018682, 2000000,89,02/AEL Ac 3 - DATA NNN_Th/ - 1 63810522,177929162,457168312, 97513353,175722323, 630670,90,00,Sne Th 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 167142052, 79912843,186125143,322539763,475155383, 1190000,90,01,BWt Th 2 ! PFs are calculated from 508 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris - 3 491281082,108913303,154717483,193921253,230924903, 1830000,90,02/BWt Th 3 ! PFs are calculated from 175 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris - DATA NNN_Pa/ - 1 347877992,129318323,240730533,380546863,570368573, 600000,91,00,AEL Pa 1 - 2 347877992,129318323,240730533,380546863,570368573, 1200000,91,01,FAK Pa 2 - 3 347777992,129318323,240730533,380546863,570368573, 2000000,91,02/FAK Pa 3 - DATA NNN_U/ - 1 209530092,450866762, 96613623,186524763,318839893, 619400,92,00,AEL U 1 - 2 51311613,230239873,615986563,112513714,158317444, 1060000,92,01,Sne U 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 211130612,456267402, 94912483,151817063,177417123, 2000000,92,02/Irw U 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 - DATA NNN_Np/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,93,00,FAK Np 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,93,01,FAK Np 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,93,02/FAK Np 3 - DATA NNN_Pu/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,94,00,FAK Pu 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,94,01,FAK Pu 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,94,02/FAK Pu 3 - DATA NNN_Am/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,95,00,FAK Am 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,95,01,FAK Am 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,95,02/FAK Am 3 - DATA NNN_Cm/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,96,00,FAK Cm 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,96,01,FAK Cm 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,96,02/FAK Cm 3 - DATA NNN_Bk/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,97,00,FAK Bk 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,97,01,FAK Bk 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,97,02/FAK Bk 3 - DATA NNN_Cf/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,98,00,FAK Cf 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,98,01,FAK Cf 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,98,02/FAK Cf 3 - DATA NNN_Es/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,99,00,FAK Es 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,99,01,FAK Es 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,99,02/FAK Es 3 - DATA SCALE/0.001,0.01,0.1,1.0/,FIRST/.TRUE./ -C -C First time XSAHA is called find the starting locations for each element -C - IF(FIRST) THEN - FIRST=.FALSE. - IZ=0 - DO N=1,NTABLE - IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN - IZ=NNNPFN(7,N) - LOCZ(IZ)=N - ENDIF - END DO - LOCZ(IZ+1)=NTABLE+1 - ENDIF -C -C Find starting row in the partition table and the number of ionization -C stages available for a given element IEL -C - N=LOCZ(IEL) - NIONS=LOCZ(IEL+1)-N -C -C For MODE=5 return the number of ionizations available for IEL -C - IF(MODE.EQ.5) THEN - MAXION=NIONS - RETURN - ENDIF -C -C Compute T and kT in eV -C - TTKEV=8.6171E-5*TT - TV=TTKEV - TTK=1.38065E-16*TT -C -C Lowering of the ionization potential in Volts for unit Zeff -C - CHARGE=2.*XNELEC - EXCESS=XNELEC-XNATOM -C -C Special allowance for doubly ionized Helium -C - IF(EXCESS.GT.0.) CHARGE=CHARGE-EXCESS+4.*(2.*EXCESS) -C -C Original code: -C DEBYE=SQRT(TTK/(2.8965E-18*CHARGE)) -C POTLOW=MIN(1.,1.44E-7/DEBYE) -C -C Compute the inverse of Debye radius to avoid division by zero at low temperatures -C - DEBYE=SQRT(2.8965E-18*CHARGE/TTK) - POTLOW=MIN(1.,1.44E-7*DEBYE) -C -C Solve the Saha equation -C - NION2=NIONS - N=N-1 - DO IONN=1,NION2 - Z=IONN - POTLO(IONN)=POTLOW*Z -C write(*,*) IP(IONN)-POTLO(IONN) - N=N+1 - NNN100=NNNPFN(6,N)/100 - IP(IONN)=FLOAT(NNN100)/1000. - G=NNNPFN(6,N)-NNN100*100 - IF(N.EQ.1) THEN - PART(1)=2. -c IF(TT.LT.9000.) CONTINUE - PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* - * EXP(-12.745/TV)+50.*EXP(-13.051/TV)+72.*EXP(-13.217/TV) - D1=13.595/6.5/6.5/TV - D2=POTLO(1)/TV - ELSE - T2000=IP(IONN)*2000./11. - IT=MAX(1,MIN(9,INT(TT/T2000-.5))) - DT=TT/T2000-FLOAT(IT)-.5 - PMIN=1. - I=(IT+1)/2 - K1=NNNPFN(I,N)/100000 - K2=NNNPFN(I,N)-K1*100000 - K3=K2/10 - KSCALE=K2-K3*10 - IF(MOD(IT,2).EQ.0) THEN - P1=K3*SCALE(KSCALE) - K1=NNNPFN(I+1,N)/100000 - KSCALE=MOD(NNNPFN(I+1,N),10) - P2=K1*SCALE(KSCALE) - ELSE - P1=K1*SCALE(KSCALE) - P2=K3*SCALE(KSCALE) - IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 - IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 - END IF - PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) -c write(*,*) (NNNPFN(I,N),I=1,6),PART(IONN),IP(IONN),G,IONN - IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) CONTINUE - IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 - D1=0.1/TV - END IF - D2=POTLO(IONN)/TV - PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* - * (SQRT(13.595*Z*Z/TV/D2)**3* - * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- - - SQRT(13.595*Z*Z/TV/D1)**3* - * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) -c TV=TTKEV - END DO -C - IF(MODE.NE.3) THEN - CF=2.*2.4148D15*TT*SQRT(TT)/XNELEC - FFF(1)=1. - DO IONN=2,NION2 -C -C IF is to avoid annoying floating point underflows -C - FEXARG=(IP(IONN-1)-POTLO(IONN-1))/TV -c write(*,*) IONN,NION2,PART(IONN)/PART(IONN-1),FEXARG -c IF(FEXARG.GT.80.) THEN -c FFF(IONN)=0. -c ELSE - FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) -c END IF - END DO - DO IONN=NION2,2,-1 - FFF(1)=1.+FFF(IONN)*FFF(1) - END DO - FFF(1)=1./FFF(1) - DO IONN=2,NION2 - FFF(IONN)=FFF(IONN-1)*FFF(IONN) - END DO - DO IONN=1,MAXION - FRCT(IONN)=1. - END DO - ELSE - DO IONN=1,MAXION - FRCT(IONN)=0. - END DO - END IF -C -C Formulate the answer according to MODE -C - NIONS=MIN(MAXION,NION2) - IF(MODE.EQ.1) THEN - FRCT(1)=FFF(1)/PART(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN)/PART(IONN) - END DO - END IF - ELSE IF(MODE.EQ.2) THEN - FRCT(1)=FFF(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN) - END DO - END IF - ELSE IF(MODE.EQ.3) THEN - FRCT(1)=PART(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=PART(IONN) - END DO - END IF - ELSE IF(MODE.EQ.4) THEN - FRCT(1)=0 - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) - END DO - END IF - END IF -C - RETURN - END +C========================================================================= +C EQCOUNT: Counts the list of species for solving the equation of state by +C merging the default list and species present in the line list. +C +C We assume that only neutral molecules can appear in the line list. +C For atoms, all the ions present in the table of partition functions +C are added to the list. Atomic names are case sensitive, that is the first +C character must be uppercase and for 2 character names the second character +C must be lower case. +C +C Inputs: +C ELEMEN - the names of chemical elements in the periodic table +C SPNAME - the names of the species present in the line lists + continuous +C absorbers +C ION - ionization stage (1 -neutral, 2 - first ion etc.) +C NLINES - the length of the line list, also dimensions of arrays SPNAME, +C ION, SPINDX +C NLIST - if >0 on input, indicates that the default list of species have +C been loaded, otherwise EQLIST loads the default list to SPLIST. +C ELESIZ - Size of all arrays related to atomic list. +C +C Return code 0: OK +C 1: illegal species name +C >1: SPLSIZ is too small +C + integer function eqcount(elemen,spname,ion,nlines,nlist, + * ELESIZ) +c integer function eqcount(elemen,spname,ion,nlines,nlist, +c * environment,ELESIZ) + INCLUDE 'SIZES.EOS' + + integer nlines,nlist,ELESIZ + character*(3) elemen(ELESIZ) + character*2 tmp + character*(SPCHAR) spname(nlines) + character*(SPCHAR) tmplist(SPLSIZ),chname + integer ion(nlines),ionmax,ionmaxx + real a(IONSIZ) +c character*(*) environment + double precision b(IONSIZ) + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' +C + eqcount=0 + ionmax=0 + ncount=NDEF +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do ispec=1,NDEF_cold +c tmplist(ispec)=default_cold(ispec) +c end do +c ionmax=2 +c ncount=NDEF_cold +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do ispec=1,NDEF_warm +c tmplist(ispec)=default_warm(ispec) +c end do +c ncount=NDEF_warm +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do ispec=1,NDEF_hot +c tmplist(ispec)=default_hot(ispec) +c end do +c ncount=NDEF_hot +c else +c do ispec=1,NDEF_cool +c tmplist(ispec)=default_cool(ispec) +c end do +c ncount=NDEF_cool +c end if +C +C Associate each species in SPNAME with an entry in SPLIST. If SPNAME +C contains a new species not in SPLIST, then add that new species at +C the end of SPLIST. +C + if(nlines.gt.0) then + do 6 ilin=1,nlines + call mbuild(spname(ilin),ion(ilin)-1,chname) +c write(*,*) ncount,ilin,ionmax,spname(ilin),chname + do ispec=1,ncount + if(tmplist(ispec).eq.chname) goto 6 + end do +c write(*,*) ncount,ilin,chname,ionmax,spname(ilin),ion(ilin) +c stop +C +C Look for atomic species. Negative ions (e.g. H-) are treated as molecules +C + if((spname(ilin)(2:2).EQ.' '.OR. + * (spname(ilin)(3:3).EQ.' '.AND. + * spname(ilin)(2:2).GE.'a'.AND. + * spname(ilin)(2:2).LE.'z')).AND. + * ion(ilin).GT.0) then + iel=0 + tmp=spname(ilin)(1:2) + do i=1,ELESIZ + if(tmp.eq.elemen(i)(1:2)) then + iel=i + goto 4 + endif + end do + if(iel.lt.1) then + eqcount=1 +c return + write(*,*) 'eqcount: Wrong species: ',spname(ilin) + stop + end if + 4 call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + if(ionmaxx.lt.ion(ilin)) then + write(*,*) ilin,ion(ilin),nlines + write(*,*) 'XSAHA has no partition function for '//chname + stop + endif + tmplist(ncount+1)=elemen(iel)(1:2) + if(ionmaxx.gt.1) then + do i=2,ionmaxx + ncount=ncount+1 + i1=index(tmplist(ncount),' ') + tmplist(ncount+1)=tmplist(ncount)(1:i1-1)//'+' + end do + end if + ncount=ncount+1 + else +C +C Molecules are counted here +C + tmplist(ncount+1)=chname + ncount=ncount+1 + end if + 6 continue + endif +C +C All lines have been processed, add free electrons and return +C + nlist=ncount+1 + eqcount=0 +C + return + end + +C========================================================================= +C EQLIST: Creates the list of species for solving the equation of state by +C merging the default list and species present in the line list. +C +C We assume that only neutral molecules can appear in the line list. +C For atoms, all the ions present in the table of partition functions +C are added to the list. Atomic names are case sensitive, that is the first +C character must be uppercase and for 2 character names the second character +C must be lower case. +C +C Inputs: +C ELEMEN - the names of chemical elements in the periodic table +C SPNAME - the names of the species present in the line lists + continuous +C absorbers +C ION - ionization stage (1 -neutral, 2 - first ion etc.) +C NLINES - the length of the line list, also dimensions of arrays SPNAME, +C ION, SPINDX +C NLIST - if >0 on input, indicates that the default list of species have +C been loaded, otherwise EQLIST loads the default list to SPLIST. +C SPLDIM - maximum length of the compiled lists of species SPLIST (must +C be smaller than SPLSIZ). +C ELESIZ - Size of all arrays related to atomic list. +C +C Outputs: +C SPINDX - index array of size NLINES which upon return holds pointers to +C the complete list of species SPLIST: line L is produced by +C species SPLIST(SPINDEX(L)) +C SPLIST - upon return contains the compiled list of all species (default +C list + species in the line list + continuous absorbers) +C NLIST - the size of the compiled list of species SPLIST +C +C Return code 0: OK +C 1: illegal species name +C 2: SPLDIM is too small) +C 3: Missing ionization stage +C 4: e- is not the last item in the list +C 5: Unreasonable abundances +C +C 2006.12.27 - converted eqlist to a function for compatibility with the SME +C +C + integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, + & nlines,nlist,SPLDIM,ELESIZ) +c integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, +c & nlines,nlist,environment,SPLDIM,ELESIZ) + INCLUDE 'SIZES.EOS' + + integer nlines,nlist,SPLDIM,ELESIZ + character*(SPCHAR) spname(nlines),splist(SPLDIM) + character*(3) elemen(ELESIZ) +c character*(*) environment + character*2 tmp + integer ion(nlines),spindx(nlines),ionmax,ionmaxx + dimension abund(ELESIZ) + real a(IONSIZ) + double precision b(IONSIZ) +C +C SPLIST should contain all the major contributors to the electron pressure, +C and all the molecules which significantly affect atomic partial pressures. +C For each call to EQSTAT, the base set of species at the beginning of SPLIST +C are supplemented by any new species that appear in SPNAME. It is common +C for some of the species in the base set (at the beginning of SPNAME) to be +C duplicated in SPNAME. This allows one to get ZETA for these species and is +C not a problem. +C + integer splmax + character*(SPCHAR) chname + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' +C +C Determine maximum allowed number of species, based on sizes of arrays +C defined locally (using SPLSIZ) and passed by argument (using spldim). +C + splmax=min(SPLSIZ,SPLDIM) +C +C Load base set of species (SPLIST) with default set of species (DEFAULT), +C if passed value of NLIST is 0. Be sure to include "e-" at the end of +C SPLIST. +C + idef=0 + ionmax=0 + if(nlist.eq.0) then +C +C Copy the default list and check if we have enough space first +C + do jdef=1,NDEF + splist(jdef)=default(jdef) + end do + nlist=NDEF +cC +cC Copy the default list and check if we have enough space first +cC +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do jdef=1,NDEF_cold +c splist(jdef)=default_cold(jdef) +c end do +c ionmax=2 +c nlist=NDEF_cold+idef +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do jdef=1,NDEF_warm +c splist(jdef)=default_warm(jdef) +c end do +c nlist=NDEF_warm+idef +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do jdef=1,NDEF_hot +c splist(jdef)=default_hot(jdef) +c end do +c nlist=NDEF_hot+idef +c else +c do jdef=1,NDEF_cool +c splist(jdef)=default_cool(jdef) +c end do +c nlist=NDEF_cool +c end if + idef=nlist + if(nlist.ge.splmax) goto 900 +C +C nlines set to -1 indicates that we need to get partial pressures for all atoms +C This mode is meant for use within VALD +C + if(nlines.eq.-1) then +c +c Add all atoms first (the call to XSAHA is dummy, +C just to get the number of ions available in the table) +c + do iel=1,ELESIZ + call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + idef=idef+1 + if(idef.gt.splmax) goto 900 + splist(idef)=elemen(iel)(1:2) + if(ionmaxx.gt.1) then + do i=2,ionmaxx + idef=idef+1 + if(idef.gt.splmax) goto 900 + splist(idef)=splist(idef-1) + isp=index(splist(idef),' ') + if(isp.le.0) then + write(*,*) 'eqlist: Insufficient length of splist ', + * 'elements to store ion',elemen(iel)(1:2),i, + * idef,SPCHAR + eqlist=2 + return + endif + splist(idef)(isp:isp)='+' + end do + end if + end do + nlist=idef + endif + endif +C +C Check that abundances are sensible. +C + absum=0.0 + do ielem=1,ELESIZ + if(abund(ielem).lt.0.0.or.abund(ielem).gt.1.0) then + write(*,40) ielem,abund(ielem) + 40 format('eqlist: bad abundance for element',i3,':',1pe13.4) + write(*,*) (abund(ispec),ispec=1,99) +c stop + eqlist=5 + return + endif + absum=absum+abund(ielem) + end do +c do ielem=1,ELESIZ +c abund(ielem)=abund(ielem)/absum +c end do +c if(abs(absum-1.0).gt.1.0e-3) then +c write(*,70) absum +c 70 format('eqlist: warning! abundances are not normalized:' +c & ,1pe13.5) +c endif + +C +C Associate each species in SPNAME with an entry in SPLIST. If SPNAME +C contains a new species not in SPLIST, then add that new species at +C the end of SPLIST. +C + do ispec=nlist+1,splmax + splist(ispec)=' ' + end do + inew=nlist+1 + if(nlines.gt.0) then + do 150 ilin=1,nlines + call mbuild(spname(ilin),ion(ilin)-1,chname) + do ispec=1,nlist + if(splist(ispec).eq.chname) then + spindx(ilin)=ispec + goto 150 + endif + end do +C +C Look for atomic species. Negative ions (e.g. H-) are treated as molecules +C + if((spname(ilin)(2:2).EQ.' '.OR. + * (spname(ilin)(3:3).EQ.' '.AND. + * spname(ilin)(2:2).GE.'a'.AND. + * spname(ilin)(2:2).LE.'z')).AND. + * ion(ilin).GT.0) then + iel=0 + tmp=spname(ilin)(1:2) + do i=1,ELESIZ + if(tmp.eq.elemen(i)(1:2)) iel=i + end do + if(iel.lt.1) then +c write(*,*) 'eqlist: Wrong species: "'//spname(ilin)//'"' +c stop + eqlist=1 + return + end if + call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + if(ionmaxx.lt.ion(ilin)) then + write(*,*) 'XSAHA has no partition function for '//chname + stop + endif +C +C Make sure that neutral atoms are included as well as all +C the intermediate ions +C + do ii=0,ionmaxx-1 + if(inew.gt.splmax) goto 900 + call mbuild(spname(ilin),ii,chname) + splist(inew)=chname + if(ii.eq.ion(ilin)-1) spindx(ilin)=inew + inew=inew+1 + end do + else +c write(*,*) 'Molecule: '//chname,inew + if(inew.gt.splmax) goto 900 + splist(inew)=chname + spindx(ilin)=inew + inew=inew+1 + end if + nlist=inew-1 + 150 continue + endif +C +C Make sure free electrons are the last species in the list. +C + do ispec=1,nlist-1 + if(splist(ispec).eq.'e-') then +c write(*,*) 'eqlist: "e-" may only occur at the end of the' +c & // ' species list (SPLIST).' +c stop + eqlist=4 + return + endif + end do + if(splist(nlist).ne.'e-') then + nlist=nlist+1 + if(nlist.gt.splmax) goto 900 + splist(nlist)='e-' + endif +C +C Make sure neutral hydrogen and neutral helium are in SPLIST. These +C species are needed for H1FRCT and HE1FRCT. Remember the locations +C of these species in SPLIST for later use. Code is optimized for +C the case where H and He both occur early in SPLIST list. +C +c ih1=-1 +c do 200 ispec=1,nlist +c if(splist(ispec).eq.'H') then +c ih1=ispec +c goto 210 +c endif +c 200 continue +c write(*,*) 'eqlist: "H" must be in species list (SPLIST)' +c stop +c 210 ihe1=-1 +c do 220 ispec=1,nlist +c if(splist(ispec).eq.'He') then +c ihe1=ispec +c goto 230 +c endif +c 220 continue +c write(*,*) 'eqlist: "He" must be in species list (SPLIST)' +c stop +c 230 continue +C +C Sort the list +C + call sort2(nlist,splist,nlines,spindx,elemen,ELESIZ) +c do 250 ispec=1,nlist +c 250 write(*,*) ispec,' "',splist(ispec),'"' +c stop +C + eqlist=0 + return +C +C Error handlers. +C + 900 continue +c write(*,905) spldim,splsiz +c 905 format('eqlist: species list (SPLIST) not long enough:',2i5) +c stop + eqlist=2 +c + return + end + +c +C========================================================================= +C EQSTAT: Determine thermodynamic quantities required for spectroscopy. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C PTOTAL [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, +C which is to be used in calculating ionization equilibrium. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom +C or molecule. The first letter of each atom name must be uppercase. The +C second letter of each atom name, if present, must be lowercase. Each +C atom name may optionally be followed by a multiplicity number between +C 1 and 4. If no multiplicity number is given for a particular atom, then +C its multiplicity is assumed to be 1. All atomic and molecular species +C in SPNAME must be neutral, with the charge state specified separately +C in the ION input argument. +C ION [integer array(NLINES)] Charge state for each of the atomic and +C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. +C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. +C NLINES [integer] Number of valid entries in SPNAME and ION. From an +C external perspective, each entry in SPNAME and ION will correspond to +C a single spectral line, so some specie/charge combinations may appear +C more than once, while others may not appear at all. +C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which +C contain information for each species. The maximum allowed number of +C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter +C defined in the file SIZES.SYN and used to dimension the local arrays +C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. Ideally, +C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to +C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. +C However, SPLDIM is passed separately to allow for error checking in +C the cases when this is not done (e.g. when called from IDL). +C MODE [integer] Determines the content of the content of the the output +C array xfract: +C 0 - number densities/partition functions +C 1 - number densities +C 2 - partial pressures +C 3 - number density of free electrons produced by each species +C others - the same as 0 +C 10+ - the same as above but electron density is assumed to be known +C precisely so the input value is used instead of solving for +C Pelec +C +C Input/Output: +C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, +C then SPLIST must contain the base set of species that must be included +C in the molecular equilibrium calculation, regardless of which species +C are represented by lines in SPNAME. Until the code is cleaned up, the +C species list in SPLIST must include "e-" after the NLIST element. +C If NLIST is zero upon entry, then SPLIST is loaded with the base set +C of species coded into EQSTAT below (in the variable DEFAULT). Again, +C an "e-" is appended after the base set. +C Regardless of the whether SPLIST is valid upon entry or needs to be +C loaded with the defaults, species that are in the lines list SPNAME, +C but are not in the base set of species will be inserted into SPLIST +C after the "e-" entry. Currently, the extended list is not used, but +C in the future, we may solve for the equilibrium of all species in the +C extended SPLIST. +C NLIST [integer] If nonzero upon entry, NLIST is the number of species +C in the base set of species passed in SPLIST (including the mandatory +C "e-" at the beginning of the list). If NLIST is zero upon entry, this +C indicates that the default base set of species coded in EQSTAT should +C be used. Upon exit, NLIST is set to the number of species in SPLIST, +C which contains the base set plus any additional species that occur +C in the line list. +C +C Outputs: +C SPINDX [integer array(NLINES)] Species index assigned to each line in +C the input line list (specified by the input arguments SPNAME and ION). +C The species index is used to reconstruct the species name (in SPLIST) +C or other values (e.g in XFRACT) computed for each line in the input line +C list. For example, ZETA(SPINDX(370)) contains the zeta value for the +C line corresponding to SPNAME(370) and ION(370). +C XFRACT [real array(SPLDIM)] The physical meaning and units depend on the +C value of MODE. These values are given for all atomic or molecular +C species in the same order as in splist. +C PFUNC [real array(SPLDIM)] Partition functions for all species in the +C same order as species are listed in splist. +C POTI [real array(SPLDIM)] ionization potential in eV for the +C corresponding species. +C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the +C corresponding species. +cC H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, +cC used in computing damping constants (and continuous opacities?). +cC HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, +cC used in computing damping constants (and continuous opacities?). +C XNe [real scalar] number density of free electrons per cm^3 as +C computed by the EQSTAT. For MODE>=10 XNe is simply the input Pelec/kT. +C XNa [real scalar] number density of all particles except for free +C electrons per cm^3 as computed by the EQSTAT. +C RHO [real scalar] density in g/cm^3 as computed by the EQSTAT. +C + subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, + & ELESIZ,spindx,splist,xfract,pfunc,poti,atwght, + & nlines,nlist,xne,xna,rho,niter) + IMPLICIT NONE + INCLUDE 'SIZES.EOS' + + integer mode,ELESIZ,niter + integer nlines,nlist + real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho + real Pg_old,Pe_old + character*(SPCHAR) splist(nlist) + character*(3) elemen(ELESIZ) + integer spindx(nlines) + real xfract(nlist),pfunc(nlist),poti(nlist),atwght(nlist) + real abund(ELESIZ),amass(ELESIZ) + logical FAILED,BARKLEM + + integer Anum(4),Natm(4),maxion,Nelm,nchg,Ntotal + real xnpf(SPLSIZ),tol,tol1,xtotal + real potion(IONSIZ),wtmol + double precision awt(SPLSIZ-1),fract(IONSIZ),ratiom,part,pion + integer icharge,iter,ispec,iel,mmode + + INTEGER MAXITER + REAL kBol + DOUBLE PRECISION PSI,X,amu,dummy1,dummy2 + PARAMETER (kBol=1.38065E-16,amu=1.66053886D-24,MAXITER=5000) +C +C Call equation of state solver. +C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) + TOL=1.E-6 + TOL1=1.E-3 + Pgas=Pg + Pelec=Pe + PSI=2.d0/(1.d0+SQRT(5.d0)) + do ispec=1,nlist + xnpf(ispec)=-1. + pfunc(ispec)=1. + end do + Tk=temp*kBol + mmode=mod(mode,10) + + if(temp.gt.12000.) then +C +C Hot gas: assume no molecules and use Saha equation +C + niter=1 + if(mode.lt.10) then +C +C Get the number of free electrons, atomic number density and +C mean molecular weight self consistently +C + call Nelect(temp,Pgas,abund,amass,ELESIZ, + * xna,xne,wtmol) + Pelec=xne*Tk + else +C +C MODE is larger than 10. Assume the electron pressure to be given. +C Compute mean molecular weight and atom/electron number density +C + X=0.D0 + do iel=1,ELESIZ + X=X+abund(iel)*amass(iel) + end do + wtmol=X*amu + xne=Pelec/Tk + xna=Pgas/Tk-xne + endif +C +C Density is simple +C + rho=xna*wtmol + do 2 ispec=1,nlist-1 + CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) + icharge=Nchg+1 + if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then +C +C Get the number of ionization stages available in XSAHA +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) +C +C Get the partition function for a given species +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) + pfunc(ispec)=fract(icharge) +C +C Atom. Parser returns atomic number in Anum(1) +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.2) then +C +C MODE=2, Return partial pressures +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.3) then +C +C MODE=3, Return number of free electrons produced +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1))* + * Nchg + poti(ispec)=potion(icharge) + else +C +C Any other MODE: Return number densities / partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + endif + atwght(ispec)=amass(Anum(1)) + else +c else if(Nchg.ge.0) then +C +C Ignore molecules +C +c Ntotal=0 +c ratiom=0.d0 +c dummy1=1.d0 +c dummy2=1.d0 +c do iel=1,Nelm +c Ntotal=Ntotal+Natm(iel) +c awt(ispec)=awt(ispec)+Natm(iel)*amass(Anum(iel)) +c ratiom=ratiom+Natm(iel)*log10(amass(Anum(iel))) +c enddo +c CALL MOLCON(splist(ispec),temp,Ntotal,ratiom,dummy1, +c & dummy2,part,pion,BARKLEM) +c poti(ispec)=pion +c atwght(ispec)=awt(ispec) +c pfunc(ispec)=part +c xfract(ispec)=0. + if(poti(ispec).lt.0.) then + poti(ispec)=100. + atwght(ispec)=10. + endif + pfunc(ispec)=1. + xfract(ispec)=1.e-30 + endif +c if(Temp.gt.7950.) then +c write(*,*) ispec,temp,splist(ispec), +c * xfract(ispec)*pfunc(ispec),pfunc(ispec),poti(ispec) +c endif +c xfract(1)=7.841741E17 +c xfract(3)=6.737E11 +c pfunc(3)=1. +c xfract(152)=2.66e14 +c pfunc(152)=125.6 +c xfract(153)=6.85d11 +c pfunc(153)=949.2 +c xfract(169)=1.67d8 +c pfunc(169)=15817. + 2 continue +C +C Electrons +C + if(mmode.eq.1) then + xfract(nlist)=xne + else if(mmode.eq.2) then + xfract(nlist)=Pelec + else if(mmode.eq.3) then + xfract(nlist)=1.e-30 + else + xfract(nlist)=xne + endif + else +C +C Cold gas +C + niter=0 +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) +C +C Initioal guess for Pelec +C + if(mode.lt.10) then + if(temp.gt.4000.) then + Pe_old=Pgas*0.1 + else if(temp.gt.2000.) then + Pe_old=Pgas*0.01 + else + Pe_old=Pgas*0.001 + endif + else +C +C If MODE>=10 just use Pelec that is given +C + Pe_old=Pelec + endif + Pg_old=Pg +c IF(mode.ge.10) then +c if(temp.gt.4000.) then +c xne_old=xnatom*0.1 +c else if(temp.gt.2000.) then +c xne_old=xnatom*0.01 +c else +c xne_old=xnatom*0.001 +c endif +c else +c xne_old=xnelec +c endif +C +C Solve the molecular/ionization equilibrium using partial pressures (GAS) +C when Pelec is not vanishingly small and log of partial pressures (lnGAS) +C otherwise. +C + 3 continue + if(temp.lt.2000.) then + call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + else + call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + endif + niter=niter+iter +C +C Check if we reached the maximum iterations +C + Pelec=xne*Tk + IF(niter.ge.MAXITER) THEN + WRITE(*,*) 'T,Pg,Pgas,Pelec,Pe_in,Pe_out,NITER=', + * Temp,Pg,Pgas,Pe,Pe_old,Pelec,niter,FAILED + write(*,*) splist(138),xnpf(138),xtotal + IF(niter.gt.MAXITER*20) STOP + END IF +C +C Check for convergence. Repeat iterations in case we are not stable yet. +C This external loop is needed because the GAS solver internally uses XSAHA +C to computes the partition functions based on the input value of Pelec. +C The effect of screening is small but it is there and thus outer loop is +C required to reach self-consistency. +C +c IF(mode.lt.10.and. + IF( + * (abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. + * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1)) THEN + Pe_old=Pelec + Pg_old=Pg + GOTO 3 + END IF +c write(*,*) Temp,splist(169),xnpf(169),pfunc(169),poti(169) +c if(Temp.gt.7950.) then +c do ispec=1,nlist-1 +c write(*,*) ispec,temp,splist(ispec),xnpf(ispec), +c * pfunc(ispec),poti(ispec) +c enddo +c endif +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho +C +C Fill the return arrays. +C + do ispec=1,nlist-1 + atwght(ispec)=awt(ispec) + end do +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) + xfract(ispec)=xnpf(ispec) + end do + xfract(nlist)=xne + else if(mmode.eq.2) then +C +C MODE=2, Return partial pressures +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)*Tk + end do + xfract(nlist)=xne*Tk + else if(mmode.eq.3) then +C +C MODE=3, Return number of free electrons +C + do ispec=1,nlist-1 + call MPARSE(elemen,splist(ispec),nelm,nchg,Anum,Natm,ELESIZ) + xfract(ispec)=xnpf(ispec)*nchg + end do + xfract(nlist)=1. + else +C +C Any other MODE: Return number densities / partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)/pfunc(ispec) +c write(*,*) ispec,SPLIST(ispec),xnpf(ispec),pfunc(ispec) + end do + xfract(nlist)=xne + endif + endif +C + return + end + + +C========================================================================= +C EQSTAT_RHO: is identical to EQSTAT except that the density is used +C instead of the pressure. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C RHO [real] Total gas density (in g/cm^3), +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, +C which is to be used in calculating ionization equilibrium. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom +C or molecule. The first letter of each atom name must be uppercase. The +C second letter of each atom name, if present, must be lowercase. Each +C atom name may optionally be followed by a multiplicity number between +C 1 and 4. If no multiplicity number is given for a particular atom, then +C its multiplicity is assumed to be 1. All atomic and molecular species +C in SPNAME must be neutral, with the charge state specified separately +C in the ION input argument. +C ION [integer array(NLINES)] Charge state for each of the atomic and +C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. +C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. +C NLINES [integer] Number of valid entries in SPNAME and ION. From an +C external perspective, each entry in SPNAME and ION will correspond to +C a single spectral line, so some specie/charge combinations may appear +C more than once, while others may not appear at all. +C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which +C contain information for each species. The maximum allowed number of +C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter +C defined in the file SIZES.SYN and used to dimension the local arrays +C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. Ideally, +C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to +C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. +C However, SPLDIM is passed separately to allow for error checking in +C the cases when this is not done (e.g. when called from IDL). +C MODE [integer] Determines the content of the output: +C 1 - number densities +C 2 - partition functions +C 3 - partial pressures +C 0 or others number densities/partition functions +C 10+ - the same as above but electron density is assumed to be known +C precisely and not re-determined in the process +C +C Input/Output: +C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, +C then SPLIST must contain the base set of species that must be included +C in the molecular equilibrium calculation, regardless of which species +C are represented by lines in SPNAME. Until the code is cleaned up, the +C species list in SPLIST must include "e-" after the NLIST element. +C If NLIST is zero upon entry, then SPLIST is loaded with the base set +C of species coded into EQSTAT below (in the variable DEFAULT). Again, +C an "e-" is appended after the base set. +C Regardless of the whether SPLIST is valid upon entry or needs to be +C loaded with the defaults, species that are in the lines list SPNAME, +C but are not in the base set of species will be inserted into SPLIST +C after the "e-" entry. Currently, the extended list is not used, but +C in the future, we may solve for the equilibrium of all species in the +C extended SPLIST. +C NLIST [integer] If nonzero upon entry, NLIST is the number of species +C in the base set of species passed in SPLIST (including the mandatory +C "e-" at the beginning of the list). If NLIST is zero upon entry, this +C indicates that the default base set of species coded in EQSTAT should +C be used. Upon exit, NLIST is set to the number of species in SPLIST, +C which contains the base set plus any additional species that occur +C in the line list. +C +C Outputs: +C SPINDX [integer array(NLINES)] Species index assigned to each line in +C the input line list (specified by the input arguments SPNAME and ION). +C The species index is used to reconstruct the species name (in SPLIST) +C or "zeta" value (in XFRACT) computed for each line in the input line +C list. For example, ZETA(SPINDX(370)) contains the zeta value for the +C line corresponding to SPNAME(370) and ION(370). +C Pg [real] gas (no electrons) pressure. +C XFRACT [real array(SPLDIM)] Zeta (in cm^-3) for the atomic or molecular +C species in the corresponding entry of SPNAME and the charge state in +C corresponding entry of ION. Zeta is the number density divided by the +C partition function, and is required for spectrum synthesis. +C POTI [real array(SPLDIM)] ionization potential in eV for the +C corresponding species. +C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the +C corresponding species. +C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, +C used in computing damping constants (and continuous opacities?). +C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, +C used in computing damping constants (and continuous opacities?). +C XNA, XNE [real] Number density of gas species and free electrons as +C compute by the EOS. +C NITER [integer] Number of iterations needed for the EOS. +C + subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, + & ELESIZ,spindx,splist,xfract,poti,atwght, + & nlines,nlist,xne,xna,rho,niter) + IMPLICIT NONE + INCLUDE 'SIZES.EOS' + + integer mode,ELESIZ,niter + integer nlines,nlist + real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho,xntot +c real xnatom,xnelec,xne_old,xna_old + real Pg_old,Pe_old,rho_new + character*(SPCHAR) splist(nlist) + character*(3) elemen(ELESIZ) + integer spindx(nlines) + real xfract(nlist),poti(nlist),atwght(nlist) + real abund(ELESIZ),amass(ELESIZ) + logical FAILED + + integer Anum(4),Natm(4),maxion,nelm,nchg + real xnpf(SPLSIZ),pfunc(SPLSIZ),tol,tol1,xtotal + real potion(IONSIZ),wtmol + double precision awt(SPLSIZ-1),fract(IONSIZ) + integer icharge,iter,ispec,IH1,IHe1,mmode + + INTEGER MAXITER + REAL kBol + DOUBLE PRECISION PSI,sum,amu + PARAMETER (kBol=1.38065E-16,MAXITER=5000,amu=1.66053886d-24) +C +C Call equation of state solver. +C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) + TOL=1.E-5 + TOL1=1.E-3 + Pelec=Pe + PSI=2.d0/(1.d0+SQRT(5.d0)) + DO ISPEC=1,NLIST + IF(SPLIST(ISPEC).EQ.'H ') IH1 =ISPEC + IF(SPLIST(ISPEC).EQ.'He ') IHE1=ISPEC + XNPF(ISPEC)=-1. + END DO + Tk=temp*kBol + mmode=mod(mode,10) +C +C================================================ +C Hot gas: ignore molecules and solve ionization equilibrium only +C + if(temp.gt.14000.) then +C +C Hot gas: assume no molecules and use Saha equation +C +C +C Compute gas pressure +C Mean molecular weight: + sum=0.d0 + do ispec=1,ELESIZ + sum=sum+abund(ispec)*amass(ispec) + end do + sum=sum*amu +C +C Number of atoms/ions and gas pressure: + xntot=rho/sum +C +C Iterate to find gas/electron pressures consistent with the given density +C +c>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + niter=0 + Pgas = 2.0 * xntot * tk + 1 niter=niter+1 + if(niter .gt. 200) stop + Pg=Pgas + +C +C Get number density of free electrons +C + call Nelect(temp,Pgas,abund,amass,ELESIZ, + * xna,xne,wtmol) + + if(mode.lt.10) then + Pelec=xne*Tk + else + xne=Pelec/Tk + endif +C +C If the total number of particles derived from the density and the Nelect +C are significantly discrepant recompute Pgas and iterate +C + + if(abs((xntot-xna) / xntot) .gt. TOL) then + Pgas = Pgas + (xntot-xna)*tk + goto 1 + endif + +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< +c niter=0 +c xna=xntot*0.5 +c 1 niter=niter+1 +c Pgas=xna*Tk +c Pg=Pgas +cC +cC Get number density of free electrons +cC +c call Nelect(temp,Pgas,abund,amass,ELESIZ, +c * xna,xne,wtmol) +c if(mode.ge.10) then +c Pelec=xne*Tk +c else +c xne=Pelec/Tk +c endif +cC +cC If the total number of particles derived from the density and the Nelect +cC are significantly discrepant scale xna and iterate +cC +c if(abs(xna+xne-xntot)/(xna+xne).gt.TOL) then +c xna=xna*xntot/(xna+xne) +c go to 1 +c endif +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< +C +C We found consistent values of Pgas and Pelec. Proceed with the EOS. +C + xna=(Pgas-Pelec)/Tk + + rho=xna*wtmol + do 2 ispec=1,nlist-1 + CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) + icharge=Nchg+1 + if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then +C +C Get the number of ionization stages available in XSAHA +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) +C +C Atom. Parser returns atomic number in Anum(1) +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.2) then +C +C MODE=2, Return partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) + xfract(ispec)=fract(icharge) + poti(ispec)=potion(icharge) + else if(mmode.eq.3) then +C +C MODE=3, Return partial pressures +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else +C +C Any other MODE: Return number densities / partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + endif + atwght(ispec)=amass(Anum(1)) + else +C +C Ignore molecules +C + poti(ispec) =1. + atwght(ispec)=1. + xfract(ispec)=0. + endif + 2 continue +C +C Electrons +C + if(mmode.eq.1) then + xfract(nlist)=xne + else if(mmode.eq.2) then + xfract(nlist)=1. + else if(mmode.eq.3) then + xfract(nlist)=xne*Tk + else + xfract(nlist)=xne + endif + else +C +C================================================ +C Cold gas: solve molecular and ionization equilibrium +C +C +C Compute mean molecular weight +C + sum=0.d0 + DO ispec=1,ELESIZ + sum=sum+abund(ispec)*amass(ispec) + END DO + sum=sum*amu + wtmol=sum +C +C Gas pressure as if no molecules are present +C + Pg_old=rho/sum + niter=0 + 3 continue +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) + if(temp.gt.4000.) then + Pe_old=Pg_old*0.1 + else if(temp.gt.2000.) then + Pe_old=Pg_old*0.01 + else + Pe_old=Pg_old*0.001 + endif + 4 continue + if(temp.lt.1500.) then + call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + else + call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + endif + niter=niter+iter +c IF(niter.ge.MAXITER) THEN +c Pelec=xne*Tk +c WRITE(*,*) 'T,Pgas,Pnew,Pelec,Pe_in,Pe_out,NITER=', +c * Temp,Pgas,Pg,Pe,Pe_old,Pelec,niter,FAILED +c IF(niter.gt.MAXITER*20) STOP +c END IF +C +C Adjust pressure according to the discrepancy in density +C + IF(abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. + * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1) THEN + Pe_old=Pelec + Pg_old=Pg + GOTO 4 + END IF +C +C The convergence for a given value of rho is achieved. +C Iterate Pg to match the density +C + if(abs(rho-rho_new)/rho.gt.tol) then + Pe_old=xne*Tk*rho/rho_new + Pg_old=Pgas*rho/rho_new + go to 3 + endif + Pg=Pgas + Pe=xne*Tk +c write(*,*) 'T, P', Temp, Pg +c do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec) +c enddo +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho +C +C Fill return arrays. +C + do ispec=1,nlist-1 + atwght(ispec)=awt(ispec) + end do +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) + xfract(ispec)=xnpf(ispec) + end do + xfract(nlist)=xne + else if(mmode.eq.2) then +C +C MODE=2, Return partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=pfunc(ispec) + end do + xfract(nlist)=1. + else if(mmode.eq.3) then +C +C MODE=3, Return partial pressures +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)*Tk + end do + xfract(nlist)=xne*Tk + else +C +C Any other MODE: Return number densities / partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)/pfunc(ispec) + end do + xfract(nlist)=xne + endif + endif +C + return + end + +C========================================================================= +C LLENGTH: Returns an almost unique integer for molecule "name" which +C is assumed to include up to 4 different types of atoms. +C For molecule A1_n1 A2_n2 A3_n3 A4_n4 Ch +C llength = (n1 + n2 + n3 + n4)*10000 + (Z1 + Z2 + Z3 + Z4)*10 + charge +C Charge of -1 corresponds to 9. Positive charge is limited to +8. +C + function llength(name,elemen,ELESIZ) +C + integer iel(4),nat(4),charge,ELESIZ + character*(*) name + character*3 elemen(ELESIZ) +C + call mparse(elemen,name,nel,charge,iel,nat,ELESIZ) + llength=0 + do i=1,nel + llength=llength+iel(i)*10+10000*nat(i) + end do + if(charge.gt.0) then + llength=llength+charge + else if(charge.lt.0) then + llength=llength+9 + end if +C + return + end + +C========================================================================= +C NELECT: Finds consistent electron number density. +C +C Inputs: +C T [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C P [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C AMASS [real array(ELESIZ)] atomic weights in AMU. +C Outputs: +C XNA [real] Atomic number density +C XNE [real] Electron number density +C H1FRC [real] Number density (in cm^-3) of neutral atomic hydgrogen, +C used in computing damping constants. +C HE1FRC [real] Number density (in cm^-3) of neutral atomic helium, +C used in computing damping constants. +C WTMOLE [real] Mean molecular weight in AMU. +C + SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, + * XNA,XNE,WTMOLE) +c * XNA,XNE,H1FRC,HE1FRC,WTMOLE) +C +C +C AUTHOR: N.Piskunov +C +C LAST UPDATE: 29 January 1993 +C + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER ELESIZ + REAL T,P,XNE,XNA,WTMOLE +c REAL T,P,XNE,XNA,H1FRC,HE1FRC,WTMOLE + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + DOUBLE PRECISION kBol,amu + PARAMETER (kBol=1.38065D-16,amu=1.66053886D-24) + + DOUBLE PRECISION FRACT(IONSIZ) + DOUBLE PRECISION TK,XNTOT,XNENEW,X,XA,XE,ERROR + REAL POTI(IONSIZ) + INTEGER L,IEL,ION,MAXION +C + TK=kBol*T + XNTOT=P/TK + XE=XNTOT*0.5D0 + XA=XE + DO 4 L=1,200 + XNENEW=0.D0 + DO 2 IEL=1,ELESIZ + X=0.D0 + XNE=XE + XNA=XA +C +C Get the number of known ions +C + CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,5) +C +C Get the number of electrons contributed by all ions of atom IEL +C + CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,2) +c IF(IEL.EQ.1) H1FRC =FRACT(1) +c IF(IEL.EQ.2) HE1FRC=FRACT(1) + DO 1 ION=1,MIN(MAXION,IEL+1) + X=X+FRACT(ION)*(ION-1) + 1 CONTINUE + XNENEW=XNENEW+X*XA*ABUND(IEL) + 2 CONTINUE + XNENEW=(XNENEW+XE)*0.5D0 + ERROR=ABS((XE-XNENEW)/XNENEW) + XE=XNENEW + XA=XNTOT-XE +c write(*,'('' T,XNE,XNA,ERROR='',F8.1,3E14.6)') T,XNE,XNA,ERROR + IF(ERROR.LT.1.D-5) THEN + X=0.D0 + DO 3 IEL=1,99 + X=X+ABUND(IEL)*AMASS(IEL) + 3 CONTINUE + WTMOLE=X*amu +c WTMOLE=(X-XE*5.4857990943D-4)*amu + RETURN + END IF + 4 CONTINUE + WRITE(*,*) 'Can''t converge calculating electron density' +C + STOP + END + +C========================================================================= +C SORT2: sorts two arrays in atomic element order of the first (character) array. +C Hydrogen first, Helium next etc. All atoms/ions must end up before molecules +C that contain this atoms. +C + subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) + include 'SIZES.EOS' +c + integer nlist,nlines,ELESIZ + character*(*) list1(nlist) + character*3 elemen(ELESIZ) + character*(SPCHAR) name,name1,name2 + integer list2(nlines) +c +c Go through the list (except the last item which is e-) +c + i=0 + 1 if(i.lt.nlist-2) then +c +c Set the first entry as the minimum rank in the remaining part of the list +c + i=i+1 + imin=i + name2=list1(imin) + l2=llength(name2,elemen,ELESIZ) +c +c Go through other entries. Look for smaller or identical ranks. +c + j=i + 2 if(j.lt.nlist-1) then + j=j+1 + name1=list1(j) + l1=llength(name1,elemen,ELESIZ) + if(l1.lt.l2.or.(l1.eq.l2.and.name1.lt.name2)) then +c +c Found smaller rank. Store the location of the new winner. +c + imin=j + name2=list1(imin) + l2=llength(name2,elemen,ELESIZ) +c if(list1(list2(4)).eq.'e-') write(*,*) 'A',name1,name2, +c * imin,list1(imin),(list2(k),k=1,nlines) + else if(name1.eq.name2) then +c +c Found more than one candidate: kill the latter and update the index vector +c + do k=j,nlist-1 + list1(k)=list1(k+1) + end do + nlist=nlist-1 + if(nlines.gt.0) then + do k=1,nlines + if(list2(k).eq.j) list2(k)=imin + if(list2(k).gt.j) list2(k)=list2(k)-1 + end do + endif + end if + go to 2 + end if +c +c Put entries in the correct order and update the index vector +c + name=list1(i) +c if(list1(list2(4)).eq.'e-') write(*,*) 'C',name, +c * list1(imin),imin,list1(imin),(list2(k),k=1,nlines) + list1(i)=list1(imin) + list1(imin)=name + if(nlines.gt.0) then + do 5 k=1,nlines + l=list2(k) + if(l.eq.i) list2(k)=imin + if(l.eq.imin) list2(k)=i + 5 continue + endif + go to 1 + end if +c + return + end + +C========================================================================= +C MBUILD: Build complete name from charge value and neutral species name. +C +C Inputs: +C SPNAME [character] Name of neutral atom or molecule, +C ICHARGE [integer] Desired charge value (-1, 0, 1 - 4) for output +C atomic or molecular species. The charge value is interpreted as follows: +C -1: negative ion +C 0: neutral species +C +1: singly ionized species +C +2: doubly ionized species, etc. +C +C All other charge values are invalid and generate fatal errors. +C +C Outputs: +C CHNAME [character] Complete name of species constructed from input charge +C value and neutral species name. +C +C 96-Jun-01 Valenti Wrote. +C 96-Dec-12 Piskunov Expanded to IONSIZ ionization stage +C + subroutine mbuild(spname,icharge,chname) + INCLUDE 'SIZES.EOS' + + character*(*) spname,chname +C +C Generate a fatal error if the neutral species begins with a space. +C + if(spname(1:1).eq.' ') then + write(*,*) 'mbuild: species name is blank' + stop + endif +C +C Check that requested charge value is allowed. +C + if(icharge.lt.-1 .or. icharge.gt.IONSIZ-1) then + write(*,200) spname,icharge + 200 format('mbuild: invalid charge value for ',a,':',i4) + stop + endif +C +C Initialize the output string with spaces. +C + chname=' ' +C +C Handle the simple case where a neutral charge state was requested. +C Just copy the input neutral species name up to the first space or +C until SPCHAR characters have been copied. +C + if(icharge.eq.0) then + chname=spname + return + endif +C +C Find location of the first space, which is where the charge string will go. +C A fatal error occurs if the output requires more than SPCHAR characters. +C + ispace=index(spname,' ') + if(ispace.le.0.or.ispace+abs(icharge)-1.gt.len(chname)) then + write(*,201) spname,icharge + 201 format('mbuild: no room in string "',a,'" for charge:',i4) + stop + end if +C +C Copy neutral species name. +C + chname=spname +C +C Insert charge string beginning at first space. +C + if(icharge.lt.0) then + chname(ispace:ispace)='-' + else if(icharge.gt.0.and.icharge.lt.IONSIZ) then + chname(ispace:ispace+icharge-1)='++++++++++++++++++++++++++++++' + else + write(*,*) 'The charge is too large. Must be less than',IONSIZ, + * spname,icharge + stop + endif +C +c write(*,*) icharge,'"',chname,'"' + return + end + +C========================================================================= +C MPARSE: Parse molecular name. Get number and type of atomic constituents. +C +C Inputs: +C SPNAME [character array(*)] Case-sensitive species name of molecule. +C First letter of each atom name must be uppercase. The second letter +C of each atom name, if present, must be lowercase. Each atom name may +C optionally be followed by a multiplicity number between 1 and 4. If +C no multiplicity number is given for a particular atom, then its +C multiplicity is assumed to be 1. Finally, a non-neutral charge state +C for the molecule may be specified with a trailing "-", "+", or "++". +C In the absence of such a charge indicator, the molecule is assumed +C to be neutral. +C ELEMEN [character array(*)] Case-sensitive list of atoms participating +C in molecule formation (periodic table). +C +C Outputs: +C NEL [integer] Number of elements comprising molecule. Also gives the +C maximum valid index for IEL and NAT. +C CHARGE [integer] Charge state of the molecule (-1, 0, +1,...,+(IONSIZ-1)). +C IEL [integer array(4)] atomic number(s) of the atomic types comprising +C the molecule in SPNAME. +C NAT [integer array(4)] multiplicity (up to 4) for each of the atomic +C types in IEL. +C + SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) + INCLUDE 'SIZES.EOS' +C + INTEGER IEL(4),NAT(4),NEL,CHARGE,ELESIZ + CHARACTER SPNAME*(SPCHAR),TMP*2 + CHARACTER*(3) ELEMEN(ELESIZ) +C +C Set pointer I1 to beginning of first atom name. +C +c write(*,*) LEN(ELEMEN(1)) + CHARGE=0 + I1=1 +C +C Loop through (up to four) different atoms in a molecule. +C + DO 4 J=1,4 +C +C Set pointer I2 to the end of the next atom's name. +C + I2=I1 + IF(ICHAR(SPNAME(I1+1:I1+1)).GE.ICHAR('a').AND. + * ICHAR(SPNAME(I1+1:I1+1)).LE.ICHAR('z')) I2=I1+1 +C +C Update number of atomic species in molecule. +C + NEL=J +C +C Find atomic the atomic number of current atom. +C + TMP=' ' + TMP=SPNAME(I1:I2) + DO 1 I=1,ELESIZ + IF(TMP.EQ.ELEMEN(I)(1:2)) GO TO 2 + 1 CONTINUE +C +C Fall through to here if atom name was not in ELEMEN list. +C +c WRITE(*,*) 'Unknown element: ',SPNAME,i1,i2,' ',SPNAME(i1:i2) + WRITE(*,*) 'Unknown element: ',SPNAME(I1:I2),' "',SPNAME(1:I2),'"' + STOP +C +C Save atomic number of current atom. +C + 2 IEL(NEL)=I +C +C Check for optional atomic multiplicity. Default is 1; maximum is 5. +C + I1=I2+1 + NAT(NEL)=1 + IF(SPNAME(I1:I1).EQ.'1') THEN + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'2') THEN + NAT(NEL)=2 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'3') THEN + NAT(NEL)=3 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'4') THEN + NAT(NEL)=4 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'5') THEN + NAT(NEL)=5 + I1=I1+1 + END IF +C +C Check for optional charge on molecule. Default is neutral; "-", "+", +C "++", etc. up to IONSIZ are allowed. +C + IF(I1.GT.SPCHAR) RETURN + IF(SPNAME(I1:I1).EQ.' ') RETURN + IF(SPNAME(I1:I1).EQ.'-') THEN + CHARGE=-1 + RETURN + ENDIF + IF(SPNAME(I1:I1).EQ.'+') THEN + CHARGE=1 + DO IONN=1,IONSIZ-1 + IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN + CHARGE=CHARGE+1 + END DO + END IF +C +C Fall through if we didn't just find a charge state and return. Loop +C back and interpret character pointed at by I1 as beginning of atom. +C + 4 CONTINUE +C +C There were 4 different atomic types, but presumably we are done. +C + RETURN + END + +C========================================================================= +C EQPF: Returns partition functions interpolated for given thermodynamical +C parameters. No equilibrium solving is apllied. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * SPLIST,NLIST,PFUNC) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16, + * HMASS=1.66053D-24,AMULOG=-23.779751D0) + + INTEGER ELESIZ,NLIST + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),PFUNC(*),POTION(SPLSIZ),XTOTAL + DOUBLE PRECISION IT(SPLSIZ-1),KT(SPLSIZ-1) + DOUBLE PRECISION FRACT(IONSIZ), AWT(SPLSIZ-1) + + DOUBLE PRECISION PART(SPLSIZ-1) + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN + INTEGER NELM,NCHG,ANUM(4),NATM(4) + INTEGER I,J,K,NP,ISPEC,IELM +c INTEGER IPIV(ELEDIM+1),IWORK(ELEDIM+1), +c * INFO,REPEAT,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ, +c * IIH2,IICO,IIH2O,NGIT + DOUBLE PRECISION RATIOM,QPRD +c DOUBLE PRECISION RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, +c * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, +c * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT + + LOGICAL BARKLEM + +C +C Total gas and electron pressure +C + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + IF(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C + PION=0 + JATOM=0 + NP=0 + + DO 4 ISPEC=1,NLIST-1 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + & KT(ISPEC),PART(ISPEC),PION,BARKLEM) +C +C Finally, record the charge state of the molecule. +C + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF + END IF +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C + 4 CONTINUE +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C + DO ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + PFUNC(ISPEC)=PART(ISPEC) + ELSE + PFUNC(ISPEC)=1. + END IF + END DO + PFUNC(NLIST)=1.0 +C + RETURN + END + + + +C========================================================================= +C GAS: Determines the equilibrium ionization and partial pressure for every +C atom and molecule in the species list, assuming no other species are +C present. Temperature, total pressure, and elemental abundances must +C be specified, but all atomic and molecular constants are determined +C internally. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, + * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, + * FAILED) +c SUBROUTINE GAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + INTEGER MAXIT,MAXREF + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=1000, + * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) + LOGICAL PRINT,FAILED + + INTEGER NLIST,ELESIZ + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL + DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), + * AWT(SPLSIZ-1) + + DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), + * AA(ELEDIM+1,ELEDIM+1), + * B(ELEDIM+1),BB(ELEDIM+1), + * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN + DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) + INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), + * INFO,REPEAT,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, + * IIH2,IICO,IIH2O,NGIT + DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, + * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, + * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT +c DOUBLE PRECISION PZS,COMPZ + + DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) + DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) + CHARACTER*1 EQUED + LOGICAL BARKLEM + INTEGER JDAMAX + EXTERNAL JDAMAX,myDASUM,myDGESVX,xDCOPY + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +C +C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to +C adjust the initial neutral atomic partial pressures used in the linear +C solver. Originally, atomic species were assumed to be predominantly +C neutral, but at low electron pressures, this is a poor assumption for +C species with low ionization potentials. +C + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO +C +C Total gas and electron pressure +C +c T=MAX(1200.,TEMP) + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + IF(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C +c PRINT=.TRUE. + PRINT=.FALSE. + PION=0 + IIH2=0 + IICO=0 + IIH2O=0 + JATOM=0 + NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +c write(*,*) 'NLIST=',NLIST,splist(17) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do 4 ISPEC=17,17 + DO 4 ISPEC=1,NLIST-1 + PP0(ISPEC)=0.D0 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + KT(ISPEC)=1.0 + IT(ISPEC)=1.0 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + POTION(ISPEC)=POTI(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) + IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG + RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT + POTION(ISPEC)=POTI(NCHG+1) + KT(ISPEC)=1.0 + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + KT(ISPEC)=1. + AWT(ISPEC)=AMASS(ANUM(1)) + NTOT(ISPEC)=1 + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + & KT(ISPEC),PART(ISPEC),PION,BARKLEM) +c if(SPLIST(ISPEC).eq.'H2'.or.SPLIST(ISPEC).eq.'TiO') then +c write(*,*) SPLIST(ISPEC),TEMP,KT(ISPEC),PART(ISPEC),RATIOM,QPRD +c endif +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c & RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c enddo +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +C +C Finally, record the charge state of the molecule. +C + IT(ISPEC)=1.D0 +c write(*,*) ISPEC,SPLIST(ISPEC) + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + IT(ISPEC)=IT(INDSP(ANUM(K))+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF +c IT(ISPEC)=1.D0 +C write(*,*) SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) + END IF +c write(*,*) SPLIST(ISPEC),POTION(ISPEC),PION,POTI(1) +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C +c write(*,'(f10.2,I4,A12,4E15.4)') T,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC), +c * KT(ISPEC),IT(ISPEC),KT(ISPEC)/MAX(IT(ISPEC),1.D-30) + 4 CONTINUE +c write(*,*) 'GAS completed',TEMP,KBOL,Pgas,Pelec,NLIST +c stop +c return +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + NEQ=JATOM+1 +C================================== +C== End of species list parsing. == +C================================== +C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) +C================================================================ +C== UPDATE MAIN ARRAYS == +C================================================================ +c +c Make the initial estimate of the partial pressures for neutral atoms. These +c pressures are used as input to the linear solver. When only abundances are +c considered, the largest errors occur for low ionization elements, which can +c be highly ionized at low electron pressures. Thus, we apply a correction +c to recover the neutral fraction for each atom. The neutral fraction only +c corrects for losses into ionization states included in the species list. +c When the ionization correction is included, the largest error in the inital +c guess for carbon, which has unaccounted for losses into CO. Late in the +c convergence process, nitrogen becomes the dominant source of error. +c + DO 5 J=1,JATOM + P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) + ISPEC=INDSP(J) + PP0(ISPEC)=P(J) + 5 CONTINUE +c +c Make an initial guess at the balance between H and H2. +c Assumes pressures of species other than H, H2, He, and Ne are negligible. +c Constraints: +c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium +c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation +c + IF(IIH2.GT.0) THEN + PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 + & +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) + ELSE + PHyd=(PG-PE)*ABUND(1) + ENDIF +c IF(PHyd.GT.0.) P(1)=PHyd +c +c Make an initial guess at the balance between C, O, CO, and H2O. +c Constraints: +c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium +c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium +c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei +c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei +c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei +c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint +c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint +c + PTOTH=P(1) + IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) + PTOTC=PTOTH*ABUND(6)/ABUND(1) + PTOTO=PTOTH*ABUND(8)/ABUND(1) + IF(IIH2O.GT.0) THEN + WATCOR=1.0+P(1)**2/KT(IIH2O) + AQUAD=1.0/WATCOR + IF(IICO.GT.0) THEN + BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR + CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + ENDIF + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + ENDIF +c IF(P(6).LE.0.) P(6)=PTOTC +c IF(P(8).LE.0.) P(8)=PTOTO + PE0=PE + NAMEMX=BLANK + DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c write(*,*) SPLIST(1),P(1),SPLIST(IIH2),P(IIH2), +c * SPLIST(IIH2+1),P(IIH2+1), +c * SPLIST(IIH2+2),P(IIH2+2) +c DO 6 J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c 6 CONTINUE +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c enddo +c write(*,*) JATOM+1,PE,'e-' +c stop +C================================================================ +C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, +C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == +C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= +C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == +C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == +C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == +C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == +C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == +C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == +C== NECESSARY TO CALL GAS WITH ISOLV=2. == +C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL +C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== +C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == +C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= +C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == +C== EFFECT ON BOTH P AND PE. == +C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == +C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == +C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == +C== THE LINEARIZED ELEMENTS. == +C================================================================ + NGIT=0 + RHSTOT=1.D99 +C +C Top of loop in which linearized equations are solved recursively. +C + REPEAT=0 + KMAX=1 + 7 IF(NGIT.GE.MAXIT) THEN + WRITE(*,208) + 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT + write(*,*) TEMP,PG,P(1),XNATOM,XNELEC + STOP + END IF + NGIT=NGIT+1 + P(NEQ)=PE + + SCALE=10.D0 + IDIR=0 + 9 CALL EOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + +c write(*,*) 'Pe,SCALE,B(1),Pg=',PE,SCALE,B(1),PG,NGIT + + IF(B(1).GT.1.D2) THEN + IF(IDIR.NE.-1) THEN + SCALE=SQRT(SCALE) + IDIR=-1 + ENDIF +C +C Neutral atomic pressures are too high. Scale them down until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)/SCALE + ENDDO + GOTO 9 + ELSE IF(B(1).LT.-1.D2) THEN + IF(IDIR.NE.1) THEN + SCALE=SQRT(SCALE) + IDIR=1 + ENDIF +C +C Neutral atomic pressures are too low. Scale them up until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)*SCALE + ENDDO + GOTO 9 + ENDIF + + CALL EOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +C================================================================ +C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == +C================================================================ + IF(PRINT) THEN + WRITE(*,200) NGIT + 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5//) + KK=MIN(30,NEQ-1) + WRITE(*,201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' + 201 FORMAT(4x,31(1x,a3,2x)) + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) + NAMET='e-' + WRITE(*,202) NAMET,(AL(J),J=1,KK+1) + 202 FORMAT(A2,31F6.1) + WRITE(*,'(/)') +c stop + END IF +C +C Save a copy of the RHS for future step refinement +C + DO I=1,NEQ + RHS(I)=B(I) + END DO + RHSTOT=myDASUM(NEQ,RHS,1) +C +C Solve linear system for corrections +C In order not to solve for Pelect, one should use NEQ-1 as the first +C argument. NEQ solves the whole system including electron pressure +C +c +c Using LAPACK routine +c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) + CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, + * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, + * WORK,IWORK,INFO) +c write(4) (BB(i),i=1,NEQ) +c stop + CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c END DO +c +c The same thing using LINEQ2 or LINEQ and BLAS 2/3 +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +c close(4) +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) + IF(INFO.NE.0) THEN + IF(REPEAT.LT.2) THEN + DO J=1,NEQ-1 + P(J)=P(J)*0.999D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE IF(REPEAT.LT.4) THEN + DO J=1,NEQ-1 + P(J)=P(J)*1.001D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE + WRITE(*,*) 'EOS: LINEQ failed to solved for corrections to' + WRITE(*,*) ' the partial pressures. Matrix is degenerate' + WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=', + * XNELEC + WRITE(*,*) ' INFO=',INFO,' Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c STOP + CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV, + * EQUED,RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND, + * FERR,BERR,WORK,IWORK,INFO) + CALL xDCOPY(NEQ,BB,1,B,1) +c DO J=1,NEQ +c B(J)=BB(J) +c END DO + PTOT=0.D0 + DO J=1,NEQ-1 + PTOT=PTOT+P(J) + END DO + PE=MAX(PG-PTOT,1.D-20) + END IF + END IF + REPEAT=0 + +c +C================================================================= +C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == +C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == +C== FROM THE LINEARIZATION PROCEDURE. == +C================================================================= + DELMAX=-1.0D0 + KMAX=1 + DO 31 K=1,NEQ + ISPEC=INDSP(K) +C +C Compute the maximum correction in order to computer the under-relaxation factor +C + DP=B(K) + DELP=ABS(DP/MAX(P(K),1.D-50)) + IF(DELP.GT.DELMAX) THEN + DELMAX=DELP + END IF + 31 CONTINUE +C +C Under-relaxation factor +C + FACTOR=0.2D0/(DELMAX+0.2D0) +c FACTOR=1.D0 +C +C Apply corrections +C + DELMAX=-1.0D0 + KMAX=1 + DO 32 K=1,JATOM + ISPEC=INDSP(K) +C +C Restrict the correction to avoid getting negative pressures +C + PNEW=P(K)-B(K)*FACTOR + IF(PNEW.LT.0.D0) PNEW=MIN(MIN(P(K),ABS(PNEW)),PG) +c IF(PNEW.LT.0.D0) PNEW=ABS(PNEW) + DP=PNEW-P(K) + IF(ABS(DP).GT.1.D-15) DP=DP*MIN(1.D0,0.4D0*P(K)/ABS(DP)) + P(K)=PNEW + DELP=ABS(DP/MAX(P(K),1.D-50)) + IF(DELP.GT.DELMAX) THEN + NAMEMX=SPLIST(ISPEC) + DELMAX=DELP + KMAX=K + END IF + 32 CONTINUE + +c PENEW=BBB(NEQ) + PENEW=PE-B(NEQ)*FACTOR +c write(*,*) NEQ,PE,PENEW,B(NEQ),NGIT + IF(PENEW.LT.0.D0) PENEW=MIN(PE,ABS(PENEW)) +c IF(PENEW.LT.0.D0) PENEW=ABS(PENEW) + DPE=PENEW-PE + IF(ABS(DPE).GT.1.D-15) DPE=DPE*MIN(1.D0,0.4D0*PE/ABS(DPE)) + PE=PENEW + IF(ABS(PE/PG).GE.1.0D-15) THEN + DELPE=ABS(DPE/PE) + IF(DELPE.GT.DELMAX) NAMEMX=ENAME + IF(DELPE.GT.DELMAX) DELMAX=DELPE + END IF +C================================================================ +C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == +C================================================================ + PTOT=PE + PQ=0.0D0 +c write(*,*) 0,'e-',PE,PTOT,PG,NGIT + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=LOG(MAX(IT(ISPEC),1.D-115))-LOG(KT(ISPEC))- + - LOG(MAX(PE,1.D-115))*NQ + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+LOG(MAX(P(J),1.D-115))*NAT(I,ISPEC) + ENDDO +c PENQ=1.0D0 +c IF(PE.GT.0.0D0.AND.NQ.NE.0) PENQ=PE**NQ +c PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG + ENDDO +c stop + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PE-PQ)/PG +c write(*,*) PG,PTOT,DELMAX,DPTOT,DPQ,FACTOR + IF(PRINT) THEN + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), + * PTOT/TEMP/KBOL,DPTOT,PE/TEMP/KBOL,DPQ + 203 FORMAT(I10,2X,A8,1P9E11.3) + END IF + IF((DPTOT.GT.TOL.OR.DPQ.GT.TOL.OR.DELMAX.GT.TOL) + * .AND.NGIT.LT.MAXIT) GOTO 7 +C +C Bottom of the loop in which linearized equations are solved recursively. +C +C================================================================ +C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= +C================================================================ + PTOT=PE + PD=0.0D0 + PU=0.0D0 + PU=PE*0.000548597D0 + PQ=0.0D0 + DO 34 ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=1.0D0 + DO 33 I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF*P(J)**NAT(I,ISPEC) + 33 CONTINUE + PENQ=1.0D0 + IF(PE.GT.0.0D0) PENQ=PE**NQ + PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF + PTOT=PTOT+PP(ISPEC) + PD=PD+NTOT(ISPEC)*PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) + PU=PU+AWT(ISPEC)*PP(ISPEC) + 34 CONTINUE + PP(NLIST)=PE + PDTOT=PD+PE + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PQ-PE)/PG + GMU=PU/PTOT + ND=PTOT/(TEMP*KBOL) + RHO=ND*GMU*HMASS + XNE=PE/(TEMP*KBOL) +C================================================================ +C== WRITE OUT FINAL PARTIAL PRESSURES == +C================================================================ + IF(PRINT) THEN +c IF(myDASUM(NLIST-1,PP,1)+PE.GT.PG*1.01D0) THEN + write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, + # '' in element:'',A)') NGIT,DELMAX,NAMEMX + WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ + # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP, + # myDASUM(NLIST-1,PP,1)+PE + WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, + # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ + # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', + # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''// + # '' # Species Abundance Initial P Final P'', + # '' IT KT pf''/)') + # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO + NSP1=NLIST + DO 35 ISPEC=1,NLIST-1 + IF(TYPE(ISPEC).NE.1) THEN + WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), + # IT(ISPEC),KT(ISPEC),PART(ISPEC) + 206 FORMAT(I3,1X,A8,11X,1P5E11.3) + ELSE + J=IAT(ISPEC) + WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), + # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) + 207 FORMAT(I3,1X,A8,1P6E11.3) + END IF + 35 CONTINUE + WRITE(*,206) NSP1,ENAME,PE0,PE + WRITE(*,*) JDAMAX(NLIST-1,PP,1),SPLIST(JDAMAX(NLIST-1,PP,1)) +c stop + END IF +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C + PNOTE=0.D0 + DO 36 ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) + XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) + ELSE + XNPF(ISPEC)=0.0 + END IF + PFUNC(ISPEC)=PART(ISPEC) + ELSE + XNPF(ISPEC)=0. + PFUNC(ISPEC)=1. + END IF + PNOTE=PNOTE+PP(ISPEC) +c write(*,*) ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) + 36 CONTINUE +c write(*,*) 'e-',XNE +c stop + XNPF(NLIST)=XNE + PFUNC(NLIST)=1.0 + XTOTAL=PD/(KBOL*TEMP) + XNA=PNOTE/(KBOL*TEMP) + Pgnew=PTOT +C + RETURN + END + +C========================================================================= +C LOGARITHMIC version: the solution is found for the logs of ficticious +C partial pressures. +C GAS: Determines the equilibrium ionization and partial pressure for every +C atom and molecule in the species list, assuming no other species are +C present. Temperature, total pressure, and elemental abundances must +C be specified, but all atomic and molecular constants are determined +C internally. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, + * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, + * FAILED) +c SUBROUTINE lnGAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + INTEGER MAXIT,MAXREF + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=10000, + * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) + + LOGICAL PRINT,FAILED + + INTEGER NLIST,ELESIZ + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL + DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), + * AWT(SPLSIZ-1) + + DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), + * AA(ELEDIM+1,ELEDIM+1), + * B(ELEDIM+1),BB(ELEDIM+1), + * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PARTN +c DOUBLE PRECISION AT,BT,PN,DPF(4),CRATIO,BBB(ELEDIM+1), +c * PENQ,DPP,DPPE + DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) + INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), + * INFO,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, + * IIH2,IICO,IIH2O,NGIT,REPEAT + DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, + * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0,PTOTH, + * PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT,RENORM +c DOUBLE PRECISION DUMMY,SCOLD,RHS0,RHS1,RHS2 + +c DOUBLE PRECISION BOLD(ELEDIM+1),S(ELEDIM+1),GAMMA,BNORM,BOLDN + DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) +c DOUBLE PRECISION ROWCND,COLCND,AMX + DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) + CHARACTER*1 EQUED + LOGICAL BARKLEM + EXTERNAL myDASUM + + INTEGER NFIELDS + PARAMETER (NFIELDS=40) + CHARACTER*(*) FORMAT201,FORMAT202 +c CHARACTER*(*) AFIELDS +c PARAMETER (AFIELDS=CHAR(NFIELDS/10+ICHAR('0'))// +c * CHAR(MOD(NFIELDS,10)+ICHAR('0'))) +c PARAMETER (FORMAT201='(4x,'//AFIELDS//'(1X,A3,2X))') +c PARAMETER (FORMAT202='(A2,'//AFIELDS//'F6.1)') + PARAMETER (FORMAT201='(4x,48(1X,A3,2X))') + PARAMETER (FORMAT202='(A2,48F6.1)') + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +C +C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to +C adjust the initial neutral atomic partial pressures used in the linear +C solver. Originally, atomic species were assumed to be predominantly +C neutral, but at low electron pressures, this is a poor assumption for +C species with low ionization potentials. +C + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO +C +C Total gas and electron pressure +C +c T=MAX(1200.,TEMP) + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + if(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C +c PRINT=.TRUE. + PRINT=.FALSE. + PION=0 + IIH2=0 + IICO=0 + IIH2O=0 + JATOM=0 + NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + DO 4 ISPEC=1,NLIST-1 + PP0(ISPEC)=0.D0 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) +c write(*,*) ISPEC,'"'//SPLIST(ISPEC)//'"',NELM,NCHG, +c * ANUM,NATM,ELESIZ + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + KT(ISPEC)=1.0 + IT(ISPEC)=1.0 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(a,2i4)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + POTION(ISPEC)=POTI(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) + IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG + RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT + POTION(ISPEC)=POTI(NCHG+1) + KT(ISPEC)=1.0 + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + KT(ISPEC)=1.D0 + AWT(ISPEC)=AMASS(ANUM(1)) + NTOT(ISPEC)=1 + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC +c if(splist(ispec).eq.'N2')write(*,*) +c * anum(ielm),(fract(i),i=1,2) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + * KT(ISPEC),PART(ISPEC),PION,BARKLEM) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c * RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c END DO +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +C +C Finally, record the charge state of the molecule. +C + IT(ISPEC)=1.D0 + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + IT(ISPEC)=IT(INDSP(ANUM(K))+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF +c IT(ISPEC)=1.D0 + END IF +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) +c if(ANUM(IELM).eq.6.or.ANUM(IELM).eq.8) then +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c endif + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c IT(ISPEC)=MIN(MAX(1.D-250,IT(ISPEC)),1.D250) +c KT(ISPEC)=MIN(MAX(1.D-250,KT(ISPEC)),1.D250) +c write(*,'(f10.2,I4,A12,4E13.4)') TEMP,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC),KT(ISPEC),IT(ISPEC) +c * ,KT(ISPEC)/MAX(IT(ISPEC),1.D-150) + 4 CONTINUE +c RENORM=LOG(SQRT(myDASUM(NLIST-1,KT,1))) +c write(*,*) RENORM +c DO ISPEC=1,NLIST-1 +c KT(ISPEC)=LOG(KT(ISPEC))+RENORM*NTOT(ISPEC) +c END DO + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + NEQ=JATOM+1 +C================================== +C== End of species list parsing. == +C================================== +C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p,7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) +C================================================================ +C== UPDATE MAIN ARRAYS == +C================================================================ +c +c Make the initial estimate of the partial pressures for neutral atoms. These +c pressures are used as input to the linear solver. When only abundances are +c considered, the largest errors occur for low ionization elements, which can +c be highly ionized at low electron pressures. Thus, we apply a correction +c to recover the neutral fraction for each atom. The neutral fraction only +c corrects for losses into ionization states included in the species list. +c When the ionization correction is included, the largest error in the inital +c guess for carbon, which has unaccounted for losses into CO. Late in the +c convergence process, nitrogen becomes the dominant source of error. +c + DO J=1,JATOM + P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) + ISPEC=INDSP(J) + PP0(ISPEC)=P(J) + END DO +c +c Make an initial guess at the balance between H and H2. +c Assumes pressures of species other than H, H2, He, and Ne are negligible. +c Constraints: +c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium +c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation +c + IF(IIH2.GT.0) THEN + PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 + * +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) + ELSE + PHyd=(PG-PE)*ABUND(1) + END IF +c IF(PHyd.GT.0.0.AND.PHyd.LT.Pgas-Pelec) P(1)=PHyd +c +c Make an initial guess at the balance between C, O, CO, and H2O. +c Constraints: +c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium +c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium +c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei +c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei +c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei +c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint +c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint +c + PTOTH=P(1) + IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) + PTOTC=PTOTH*ABUND(6)/ABUND(1) + PTOTO=PTOTH*ABUND(8)/ABUND(1) + IF(IIH2O.GT.0) THEN + WATCOR=1.0+P(1)**2/KT(IIH2O) + AQUAD=1.0/WATCOR + IF(IICO.GT.0) THEN + BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR + CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + END IF + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + END IF +c IF(P(6).LE.0.0.OR.P(6).GT.0.1*P(1)) P(6)=PTOTC +c IF(P(8).LE.0.0.OR.P(8).GT.0.1*P(1)) P(8)=PTOTO + PE0=PE + NAMEMX=BLANK + DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c DO J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c END DO +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c END DO +c write(*,*) JATOM+1,PE,'e-' +c stop +C================================================================ +C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, +C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == +C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= +C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == +C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == +C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == +C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == +C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == +C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == +C== NECESSARY TO CALL GAS WITH ISOLV=2. == +C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL +C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== +C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == +C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= +C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == +C== EFFECT ON BOTH P AND PE. == +C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == +C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == +C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == +C== THE LINEARIZED ELEMENTS. == +C================================================================ + FACTOR=1.D0 + NGIT=0 + RHSTOT=1.D99 +c goto 2222 +C +C Top of loop in which linearized equations are solved recursively. +C + KMAX=1 +c PG=PG+myDASUM(NEQ-1,P)*(RENORM-1) + DO J=1,NEQ-1 +c P(J)=LOG(P(J))+RENORM + P(J)=LOG(P(J)) + END DO + PE=LOG(MAX(PE,1.D-150)) +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ + REPEAT=0 + 7 IF(NGIT.GE.MAXIT) THEN + WRITE(*,208) + 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT + write(*,*) TEMP,PG,P(1),XNATOM,XNELEC + STOP + END IF + NGIT=NGIT+1 + P(NEQ)=PE + +c do J=1,NEQ +c p(J)=exp(p(j)) +c enddo +c write(*,*) (P(J),J=1,NEQ) +c CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c do j=1,NEQ +c SCALE=P(J) +c P(J)=P(J)+0.1d0 +c CALL lnEOSFCN(NEQ,P,BB,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) J,SCALE +c write(*,'(40e10.3)')(a(i,j)-(bb(i)-b(i))/0.1d0 +c * ,i=1,40) +c write(*,'(40e10.3)')(a(i,j),i=1,40) +c write(*,'(40e10.3)')((bb(i)-b(i))/0.1d0,i=1,40) +c write(*,'(40e10.3)')(bb(i),i=1,40) +c P(J)=SCALE +c enddo +c stop + + SCALE=10.D0 + IDIR=0 +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG + 9 CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT, + * NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) SCALE,B(1),PG + IF(B(1).GT.0.001D0*PG) THEN + IF(IDIR.NE.-1) THEN + SCALE=SQRT(SCALE) + IDIR=-1 + END IF +C +C Neutral atomic pressures are too high. Scale them down until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)-LOG(SCALE) + END DO + GOTO 9 + ELSE IF(B(1).LT.-0.001D0*PG) THEN + IF(IDIR.NE.1) THEN + SCALE=SQRT(SCALE) + IDIR=1 + END IF +C +C Neutral atomic pressures are too low. Scale them up until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)+LOG(SCALE) + END DO + GOTO 9 + END IF + +c IF(B(1).GT.0.02D0*PG) THEN +c IF(IDIR.NE.1) THEN +c SCALE=SQRT(SCALE) +c IDIR=1 +c END IF +cC +cC Neutral atomic pressures are too high. Scale them down until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c write(*,*) ISPEC,SPLIST(ISPEC),J,NCH(ISPEC) +c KT(ISPEC)=KT(ISPEC)*SCALE**J +c IT(ISPEC)=IT(ISPEC)*SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c ELSE IF(B(1).LT.-0.02D0*PG) THEN +c IF(IDIR.NE.-1) THEN +c SCALE=SQRT(SCALE) +c IDIR=-1 +c END IF +cC +cC Neutral atomic pressures are too low. Scale them up until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c KT(ISPEC)=KT(ISPEC)/SCALE**J +c IT(ISPEC)=IT(ISPEC)/SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c END IF + +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG + CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT, + * NEL,IAT,INDZAT,ABUND,KT,IT) +c DO I=1,NEQ-1 +c WRITE(*,FORMAT202) SPLIST(INDSP(I)),(A(I,J),J=1,NEQ-1),B(I) +c END DO +c stop +C +C================================================================ +C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == +C================================================================ + IF(PRINT) THEN + WRITE(*,200) NGIT + 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5/) + KK=MIN(NFIELDS,NEQ-1) + WRITE(*,FORMAT201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) + NAMET='e-' + WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) + WRITE(*,'(/)') + END IF +c stop +C +C Save a copy of the RHS for future step refinement +C + DO I=1,NEQ + RHS(I)=B(I) + END DO + RHSTOT=myDASUM(NEQ,RHS,1) +C +C Solve linear system for corrections +C In order not to solve for Pelect, one should use NEQ-1 as the first +C argument. NEQ solves the whole system including electron pressure +C +c +c Using LAPACK routine +c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) + CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, + * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, + * WORK,IWORK,INFO) +c stop + CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c ENDDO +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +c +c The same thing using LINEQ2 or LINEQ and BLAS 2/3 +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) + IF(INFO.NE.0) THEN + IF(REPEAT.LT.2) THEN + DO J=1,NEQ-1 + P(J)=P(J)-0.01D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE IF(REPEAT.LT.4) THEN + DO J=1,NEQ-1 + P(J)=P(J)+0.01D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE + WRITE(*,*) 'lnGAS: DGESVX failed to solved for corrections to' + WRITE(*,*) ' the partial pressures. Matrix is degenerate' + WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC + IF(INFO.EQ.NEQ) THEN + WRITE(*,*) ' Pg=',PG,', INFO=',INFO, + * ', Element: e-', + * ', Iter=',NGIT,' EQUED=',EQUED + ELSE + WRITE(*,*) ' Pg=',PG,', INFO=',INFO, + * ', Element: ',SPLIST(INDSP(INFO)), + * ', Iter=',NGIT,' EQUED=',EQUED + END IF + CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST,IATOM,INDSP, + * NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + open(unit=4,file='dump.bin',form='UNFORMATTED') + write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) + close(4) + WRITE(*,*) ' Matrix and the RHS were dumped to file dump.bin' + STOP +c CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, +c * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, +c * WORK,IWORK,INFO) +c CALL xDCOPY(NEQ-1,BB,1,B,1) +cc DO I=1,NEQ +cc B(I)=BB(I) +cc END DO +c PTOT=0.D0 +c DO J=1,NEQ-1 +c PTOT=PTOT+exp(P(J)-B(J)) +c END DO +c PE=MAX(PG-PTOT,1.D-20) +c Pe=log(Pe) + END IF + END IF + REPEAT=0 +c IF(INFO.NE.0) THEN +c WRITE(*,*) 'lnEOS: LINEQ failed to solved for corrections to' +c WRITE(*,*) ' the partial pressures. Matrix is degenerate' +c WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC +c WRITE(*,*) ' Pg=',PG,', INFO=',INFO, +c * ', Element: ',SPLIST(INDSP(INFO)), +c * ', Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c IF(PRINT) THEN +cc close(4) +c STOP +c END IF +cc DO J=1,NEQ +cc P(J)=MAX(P(J)+0.1D0,-115.d0) +cc write(*,*) J,P(J),B(J),B(J)*FACTOR +cc END DO +c write(*,*) P(INFO),B(INFO),B(INFO)*FACTOR +c P(INFO)=MAX(P(INFO)+0.1D0,-115.d0) +c PRINT=.TRUE. +c GO TO 9 +c END IF +c +C================================================================= +C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == +C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == +C== FROM THE LINEARIZATION PROCEDURE. == +C================================================================= + DELMAX=-200.0D0 + KMAX=1 + DO K=1,JATOM +c write(*,*) K,P(K),B(K) + ISPEC=INDSP(K) +c DP=ABS(P(K)) + DELP=ABS(B(K)) +c IF(DP.GT.1.D-10) DELP=DELP/DP + IF(DELP.GT.DELMAX) THEN + NAMEMX=SPLIST(ISPEC) + DELMAX=DELP + KMAX=K + END IF + END DO +c DPE=ABS(P(NEQ)) + DELPE=ABS(B(NEQ)) +c IF(DPE.GT.1.D-10) DELPE=DELPE/DPE + IF(DELPE.GT.DELMAX) THEN + NAMEMX=ENAME + DELMAX=DELPE + KMAX=NEQ + END IF +c write(*,*) KMAX,EXP(P(KMAX)),EXP(B(KMAX)),P(KMAX),B(KMAX) +C +C Under-relaxation factor +C + FACTOR=0.2D0/(DELMAX+0.2D0) + DO K=1,JATOM +C +C Apply corrections +C + DP=B(K)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) + PNEW=P(K)-DP + P(K)=MAX(PNEW,-115.D0) + END DO + DP=B(NEQ)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) + PENEW=PE-DP + PE=MAX(PENEW,-115.D0) +C================================================================ +C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == +C================================================================ + PTOT=EXP(PE) + PQ=0.0D0 + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) + END DO + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) + END DO +c stop + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(EXP(PE)-PQ)/PG +c write(*,*) DELMAX,DPTOT,DPQ + IF(PRINT) THEN + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), + * PTOT/TEMP/KBOL,DPTOT,EXP(PE)/TEMP/KBOL,DPQ,FACTOR + 203 FORMAT(I10,2X,A8,1P,9E11.3) + END IF +c write(*,*) NGIT,TOL,DPTOT,DELMAX,PTOT,PG + IF((RHSTOT.GT.TOL.OR.DPTOT.GT.TOL.OR.DELMAX.GT.TOL) + * .AND.NGIT.LT.MAXIT) GO TO 7 +C +C Bottom of the loop in which linearized equations are solved recursively. +C +C================================================================ +C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= +C================================================================ +c write(*,*) RHSTOT,DELMAX,DPTOT,DPQ,TOL + PTOT=EXP(PE) + PD=0.0D0 + PU=0.0D0 + PQ=0.0D0 + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) + END DO + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PD=PD+NTOT(ISPEC)*PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) + PU=PU+AWT(ISPEC)*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) + END DO + PE=EXP(PE) + DO J=1,JATOM + P(J)=EXP(P(J)) + END DO + PP(NLIST)=PE + PDTOT=PD+PE + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PQ-PE)/PG + GMU=PU/PTOT + ND=PTOT/(TEMP*KBOL) + RHO=ND*GMU*HMASS + XNE=PE/(TEMP*KBOL) +C================================================================ +C== WRITE OUT FINAL PARTIAL PRESSURES == +C================================================================ + IF(PRINT) THEN + write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, + # '' in element:'',A)') NGIT,DELMAX,NAMEMX + WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ + # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP,PG + WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, + # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ + # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', + # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''/ + # '' # Species Abundance Initial P Final P'', + # '' IT KT pf''//)') + # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO + NSP1=NLIST + DO 35 ISPEC=1,NLIST-1 + IF(TYPE(ISPEC).NE.1) THEN + WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), + # IT(ISPEC),KT(ISPEC),PART(ISPEC) + 206 FORMAT(I3,1X,A8,11X,1P,5E11.3) + ELSE + J=IAT(ISPEC) + WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), + # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) + 207 FORMAT(I3,1X,A8,1P,6E11.3) + END IF + 35 CONTINUE + WRITE(*,206) NSP1,ENAME,PE0,EXP(PE) + END IF +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C +2222 continue + PNOTE=0.0 + DO 36 ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) + XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) + ELSE + XNPF(ISPEC)=0.0 + END IF + PFUNC(ISPEC)=PART(ISPEC) + ELSE + XNPF(ISPEC)=0. + PFUNC(ISPEC)=1. + END IF + PNOTE=PNOTE+PP(ISPEC) +c write(*,'(I4,2E12.4,2X,A)') ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) + 36 CONTINUE + XNPF(NLIST)=XNE + PFUNC(NLIST)=1.0 + XTOTAL=PD/(TEMP*KBOL) + XNA=PNOTE/(TEMP*KBOL) +c write(*,*) 'Pg,PD,PNOTE,PE,PNOTE+PE',Pg,PD,PTOT,PE,PNOTE+PE + Pgnew=Ptot +C + RETURN + END + + +C========================================================================= +C MOLCON: Returns equilibrium constant and partition function for a given +C molecule and temperature. +C +C Inputs: +C SPNAME [character(*)] Name of molecule, chosen from SPLIST below. +C T [real] Temperature (in K) at which EQK and PART are to be found. +C NTOT [real] Total number of atoms in the molecule. +C RATIOM [real] Logarithm (base 10) of mass ratio (in g^(natoms-1)): +C ratiom = Sum{log10(Atomic Masses)} - log10(Sum{Atomic Masses}) +C QPRD [double] Logarithm of product of atomic partition functions: +C qprd = Sum{log10(Atomic Partition Functions)} +C +C Outputs: +C EQK [real] Equilibrium constant (in dynes/cm/cm) at temperature T, +C calculated from dissociation energy and partition function. +C PART [real] Partition function at temperature T, calculated from +C expressions in the references cited below. +C +C References: +C For diatomic molecules: Sauval & Tatum (1984, ApJS, 56, 193). +C + SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, + * BARKLEM) +C + INCLUDE 'SIZES.EOS' +C + INTEGER MSPEC,NTOT + DOUBLE PRECISION KERG,KEV + DOUBLE PRECISION RATIOM,QPRD,PION,D0 + PARAMETER (KERG=1.38065D-16,KEV=KERG/1.60219D-12) + PARAMETER (CONST=25947.256) +C + REAL T + DOUBLE PRECISION TLIM,TH,LOGTH,EQK,PART,Qm_spln,Kp_spln +c DOUBLE PRECISION EQK_ST + LOGICAL BARKLEM +C +C Combine equilibrium constant coefficients into one large array. +C + PARAMETER (MSPEC=424) + PARAMETER (NEQCOE=7) + DOUBLE PRECISION COEF(NEQCOE,MSPEC) + DOUBLE PRECISION C01(NEQCOE,50),C02(NEQCOE,50), + * C03(NEQCOE,50),C04(NEQCOE,50), + * C05(NEQCOE,50),C06(NEQCOE,50), + * C07(NEQCOE,50),C08(NEQCOE,50), + * C09(NEQCOE,24) + EQUIVALENCE (C01(1,1),COEF(1, 1)),(C02(1,1),COEF(1, 51)) + EQUIVALENCE (C03(1,1),COEF(1,101)),(C04(1,1),COEF(1,151)) + EQUIVALENCE (C05(1,1),COEF(1,201)),(C06(1,1),COEF(1,251)) + EQUIVALENCE (C07(1,1),COEF(1,301)),(C08(1,1),COEF(1,351)) + EQUIVALENCE (C09(1,1),COEF(1,401)) +C +C Combine partition function coefficients into one large array. +C + PARAMETER (NPCOEF=11) + DOUBLE PRECISION PCOEF(NPCOEF,MSPEC) + DOUBLE PRECISION P01(NPCOEF,50),P02(NPCOEF,50), + * P03(NPCOEF,50),P04(NPCOEF,50), + * P05(NPCOEF,50),P06(NPCOEF,50), + * P07(NPCOEF,50),P08(NPCOEF,50), + * P09(NPCOEF,24) + EQUIVALENCE (P01(1,1),PCOEF(1, 1)),(P02(1,1),PCOEF(1, 51)) + EQUIVALENCE (P03(1,1),PCOEF(1,101)),(P04(1,1),PCOEF(1,151)) + EQUIVALENCE (P05(1,1),PCOEF(1,201)),(P06(1,1),PCOEF(1,251)) + EQUIVALENCE (P07(1,1),PCOEF(1,301)),(P08(1,1),PCOEF(1,351)) + EQUIVALENCE (P09(1,1),PCOEF(1,401)) +C + CHARACTER SPNAME*(*),SPLIST(MSPEC)*(SPCHAR) + SAVE +C +C Molecular species list from NextGen models (Allard & Hauschildt). +C See old/eos.4.f for molecular species list from Sauval & Tatum (1984). +C + DATA SPLIST/ + * 'H2 ','CO ','H2O ','OH ','N2 ', + * 'SiO ','HS ','H2S ','NH ','SiH ', + * 'CH ','H2+ ','NO ','MgH ','HCl ', + * 'SiS ','AlOH ','NH2 ','AlH ','CN ', + * 'CO2 ','SO ','TiO ','S2 ','FeH ', + * 'NH3 ','HCN ','HCO ','O2 ','CH2 ', + * 'HF ','H3+ ','CaH ','Al2O ','AlO ', + * 'CH3 ','SiH2 ','MgO ','C2 ','TiO2 ', + * 'VO2 ','NaH ','AlCl ','AlF ','VO ', + * 'CS ','MgOH ','PO2 ','CaOH ','PH2 ', + * 'C2H ','ScO ','AlO2H ','AlS ','FeO ', + * 'CrO ','CH4 ','NS ','SO2 ','SiN ', + * 'OH- ','ZrO ','NO+ ','ZrO2 ','BO ', + * 'SiO2 ','HBO ','SiC ','YO2 ','TiS ', + * 'HBO2 ','C2H2 ','OCS ','ZrO+ ','NaOH ', + * 'CaCl ','AlOF ','YO ','NaCl ','C2O ', + * 'CHP ','HS- ','H2- ','TiH ','PH3 ', + * 'MgS ','TiO+ ','LaO2 ','Si2 ','SiH4 ', + * 'BH2 ','AlOCl ','LaO ','C2N ','AlBO2 ', + * 'KCl ','SiH- ','CaF ','CaO2H2 ','KOH ', + * 'CN- ','Al2O2 ','BaOH ','SrOH ','BO2 ', + * 'SiF ','CH- ','C3 ','C2- ','MgO2H2 ', + * 'BeOH ','HBS ','SiC2 ','FeO2H2 ','CrO2 ', + * 'BeH2O2 ','BH3 ','NaCN ','BeH2 ','Si2N ', + * 'CaCl2 ','NaBO2 ','C3H ','OBF ','CS2 ', + * 'LiOH ','Al2 ','LiCl ','TiOCl ','C2H4 ', + * 'CHCl ','TiCl ','AlOF2 ','KBO2 ','Si2C ', + * 'CHF ','BO- ','AlO2 ','BaO2H2 ','OTiF ', + * 'CS- ','C2N2 ','SrO2H2 ','ClCN ','AlClF ', + * 'KCN ','AlCl2 ','BaCl2 ','AlF2 ','MgCl2 ', + * 'FeO- ','BO2H2 ','SiH3Cl ','FeCl2 ','Si3 ', + * 'SiH3F ','CH3Cl ','SrCl2 ','CaF2 ','TiF2 ', + * 'LiBO2 ','MgClF ','BeBO2 ','C2HCl ','TiCl2 ', + * 'C4 ','H3BO3 ','MgF2 ','BaClF ','BeF2 ', + * 'C2HF ','BeCl2 ','TiOCl2 ','ZrCl2 ','BaF2 ', + * 'BeC2 ','Be2O ','SrF2 ','ZrF2 ','FeF2 ', + * 'P4 ','SiH2F2 ','H3O+ ','C5 ','TiF3 ', + * 'TiCl3 ','ZrCl3 ','Na2Cl2 ','Na2O2H2 ','Be3O3 ', + * 'K2Cl2 ','K2O2H2 ','ZrCl4 ','Na2C2N2 ','ZrF4 ', + * 'Li2O2H2 ','CrH ','Li2 ','B2 ','F2 ', + * 'Na2 ','Mg2 ','P2 ','Cl2 ','K2 ', + * 'Cu2 ','As2 ','Se2 ','Sb2 ','Te2 ', + * 'I2 ','Cs2 ','He2+ ','C2+ ','N2+ ', + * 'O2+ ','Ne2+ ','P2+ ','S2+ ','LiH ', + * 'BeH ','BH ','PH ','KH ','MnH ', + * 'CoH ','NiH ','CuH ','ZnH ','GaH ', + * 'GeH ','AsH ','SeH ','HBr ','RbH ', + * 'SrH ','AgH ','CdH ','InH ','SnH ', + * 'SbH ','TeH ','HI ','CsH ','BaH ', + * 'YbH ','PtH ','AuH ','HgH ','TlH ', + * 'PbH ','BiH ','HeH+ ','BeH+ ','CH+ ', + * 'NH+ ','OH+ ','HF+ ','NeH+ ','MgH+ ', + * 'AlH+ ','SiH+ ','PH+ ','SH+ ','HCl+ ', + * 'ZnH+ ','HBr+ ','CdH+ ','HgH+ ','CF ', + * 'CP ','CCl ','CSe ','CBr ','RhC ', + * 'IrC ','PtC ','CN+ ','CO+ ','BN ', + * 'NF ','AlN ','PN ','NCl ','TiN ', + * 'AsN ','SeN ','ZrN ','NS+ ','LiO ', + * 'BeO ','FO ','NaO ','PO ','ClO ', + * 'KO ','CaO ','MnO ','NiO ','CuO ', + * 'GaO ','GeO ','AsO ','SeO ','BrO ', + * 'RbO ','SrO ','NbO ','InO ','SnO ', + * 'SbO ','TeO ','IO ','BaO ','TbO ', + * 'LuO ','HfO ','TaO ','WO ','PtO ', + * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ', + * 'PO+ ','SO+ ','AsO+ ','TaO+ ','LiF ', + * 'BeF ','BF ','NaF ','MgF ','PF ', + * 'SF ','KF ','ScF ','MnF ','NiF ', + * 'CuF ','ZnF ','GaF ','GeF ','AsF ', + * 'SeF ','BrF ','RbF ','SrF ','YF ', + * 'AgF ','CdF ','InF ','SnF ','SbF ', + * 'IF ','CsF ','BaF ','LaF ','HoF ', + * 'YbF ','LuF ','HgF ','TlF ','PbF ', + * 'LiNa ','AsP ','SbP ','BeS ','BS ', + * 'PS ','CaS ','ScS ','CrS ','CuS ', + * 'GeS ','AsS ','SeS ','SrS ','YS ', + * 'SnS ','TeS ','BaS ','LaS ','PbS ', + * 'BiS ','BeCl ','BCl ','MgCl ','SiCl ', + * 'PCl ','ScCl ','MnCl ','FeCl ','CuCl ', + * 'ZnCl ','GaCl ','GeCl ','AsCl ','SeCl ', + * 'BrCl ','RbCl ','SrCl ','YCl ','AgCl ', + * 'CdCl ','InCl ','SnCl ','SbCl ','ICl ', + * 'CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', + * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ', + * 'KBr ','SiTe ','GeTe ','KI '/ +C +C Dissociation energy (first column, in eV) and equilibrium constant +C coefficients. See the file "atomiz.notes" for the information on the +C origin of the dissociation energies. The polynomial fit coefficients +C for the equilibrium constants were determined with "ng_kfit.pro" and +C are meant to reproduce the constants used in constructing the NextGen +C models. The NextGen equilibrium constants were fit over the temperature +C range 1600 < T < 7730 K. The fits are likely to diverge rapidly from +C the truth outside this temperature range. +C Equilibrium constants may be constructed from the coefficients using: +C +C log10(Kp) = Sum{i=2,7}{COEF(i)*log10(THETA)**(i-2)} - COEF(1)*THETA +C + DATA C01/ + * 4.4781, 12.1354, -0.7752, -0.7821, 0.1464, 0.1603, -0.0626, H2 + * 11.0920, 13.2368, -0.8342, -0.0477, -0.2923, -0.4557, 0.6108, CO + * 9.6221, 24.7774, -2.3428, 1.6868, -1.2845, -2.9925, 3.6555, H2O + * 4.3920, 11.8016, -0.8507, -0.5193, 0.0502, -0.3409, 0.4836, OH + * 9.7594, 12.8868, -0.8813, 0.2639, -1.5912, 1.5866, -0.5407, N2 + * 8.2600, 12.9252, -0.7608, -0.3541, 1.5620, -3.5952, 2.5962, SiO + * 3.5500, 11.4382, -0.7816, -0.4659, 0.4314, -1.2144, 0.9648, HS + * 7.5946, 23.8543, -0.9525, -0.8118, 0.2051, -1.0299, 1.1555, H2S + * 3.4700, 11.4658, -0.7258, -0.6418, -0.0442, 0.2836, -0.1618, NH + * 3.0600, 11.2595, -0.6962, -0.6435, 0.6663, -0.3357, -0.4151, SiH + * 3.4650, 11.5333, -0.5255, -0.7105, 0.2264, -0.9271, 0.9577, CH + * 2.6508, 15.8052, 33.7578, 34.5956, 27.3455, 16.6214, 9.9717, H2+ + * 6.4968, 11.9347, -0.7596, 0.0953, -0.9731, 0.8265, -0.2151, NO + * 1.3400, 10.2911, -0.3698, -0.0655, -2.9771, 6.1325, -4.3869, MgH + * 4.4336, 11.9041, -0.8281, -0.6163, 0.1580, -0.5068, 0.5164, HCl + * 6.4200, 12.6363, -0.7355, 0.0488, 0.8442, -2.0131, 1.3603, SiS + * 10.1252, 25.2575, -0.6810, -0.3051, -1.5765, 2.7536, -1.8355, AlOH + * 7.4400, 23.7389, -1.0179, -0.9947, -1.4353, 3.2530, -1.9224, NH2 + * 3.0600, 11.4907, -0.4322, -0.6561, -0.5978, 2.4923, -2.4038, AlH + * 7.7600, 12.4438, -0.4756, -0.4909, -1.4623, 2.6823, -1.5396, CN + * 16.5382, 26.9571, -0.7464, -0.4921, -0.8506, -0.1365, 0.2358, CO2 + * 5.3590, 12.3380, -0.4956, -0.2251, -0.1907, -0.2038, 0.2579, SO + * 6.8700, 11.9229, -1.4044, 0.7899, -0.7317, -0.0193, -0.4994, TiO + * 4.3693, 12.3190, -0.5050, -0.0290, -0.0266, -0.6002, 0.4572, S2 +c * 2.4100, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH +c Dissociation energy from Dulick 2003 + * 1.5980, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH + * 12.1388, 36.6661, -1.4062, -0.9258, -1.6969, 0.6005, 1.2302, NH3 + * 13.2363, 25.1318, -0.5532, -0.0850, -0.9817, 0.6676, 0.3054, HCN + * 11.8560, 24.6414, -0.9415, -0.1856, -0.2948, -0.1630, 0.5836, HCO + * 5.1156, 12.8758, -0.4856, -0.5054, -0.0776, -0.0713, 0.2369, O2 + * 7.9400, 23.8609, -1.0762, -0.4928, -0.4092, 0.0031, 0.3761, CH2 + * 5.8690, 12.2896, -0.9180, -0.6238, 0.1243, -0.3525, 0.4767, HF +c * 0.0000, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ + * 4.3730, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ + * 1.7000, 10.1982, -0.9309, 1.8315, -5.6059, 6.9571, -3.5023, CaH + * 10.9653, 24.8807, -0.0033, 0.4796, -1.6979, 3.5631, -2.5414, Al2O + * 5.2700, 12.2132, -0.5246, -0.1918, -0.6810, 1.7287, -1.5839, AlO + * 12.6885, 36.6540, -1.3373, -1.0064, -0.5880, -0.2362, 0.8764, CH3 + * 0.0000, 17.8513,-15.5361,-17.6144,-13.1604, -6.4819, -5.6361, SiH2 + * 3.5300, 10.7940, 0.0122, 1.1189, -1.8758, 2.9976, -2.7758, MgO +c * 6.2100, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 + * 6.2970, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 +c * 6.3710, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 + * 13.2915, 25.9340, -1.4243, 1.6519, -0.7240, -0.7271, 0.7518, TiO2 + * 12.9619, 25.9238, -1.2927, 1.3710, -2.4073, 2.2875, -0.5486, VO2 + * 1.8800, 10.7184, -0.3642, 0.7843, -6.5309, 13.2912, -9.9502, NaH + * 5.1200, 11.8277, -0.3468, -1.0735, 1.8038, -1.7748, 0.4333, AlCl + * 6.8900, 12.2422, -0.4905, -0.4198, 0.0242, 0.3868, -0.5765, AlF + * 6.4100, 12.8108, -0.5811, -0.7895, -2.6766, 8.5158, -6.9993, VO + * 7.3550, 12.8487, -0.7627, -0.2538, 1.5240, -4.0119, 3.0234, CS + * 8.0735, 23.3256, -0.5884, 0.3637, -2.4401, 3.3936, -1.7121, MgOH + * 11.7451, 25.2051, -0.9105, 1.0031, -0.7207, -1.1064, 1.6239, PO2 + * 8.7035, 23.1900, -1.0964, 2.5340, -5.9823, 5.3416, -1.1946, CaOH + * 6.4895, 23.0863, -1.3781, 0.2539, -0.6746, -1.2341, 1.5623/ PH2 + DATA C02/ + * 12.2087, 24.9752, -0.3204, -0.5640, -0.8997, 1.6927, -0.7771, C2H + * 6.9600, 12.5225, -1.2695, 1.7628, -2.0543, -1.2215, 2.3706, ScO + * 15.6364, 37.7022, -0.5885, -0.0823, -1.7283, 3.0502, -2.0176, AlO2H + * 3.8400, 11.9140, -0.5187, -0.1193, -0.3886, 1.1704, -1.2299, AlS + * 4.2000, 12.5326, -1.0657, 1.0360, -1.5641, 0.9560, -0.3218, FeO + * 4.4000, 11.0587, -1.3926, 1.4461, -2.1552, 3.3409, -3.1078, CrO + * 17.2173, 49.9426, -0.9720, -2.4957, -0.0017, -2.3299, 3.1042, CH4 + * 4.8000, 11.9223, -0.6951, 0.1870, -0.7158, 0.4121, 0.0296, NS + * 11.1405, 25.9246, -0.5809, 0.0734, -0.3333, 0.1699, 0.0529, SO2 + * 6.6880, 14.0972, 4.2904, 4.9608, 2.9390, 3.9789, 0.8908, SiN + * 4.7600, 19.9888, -6.7088, -4.3846, -2.8142, -2.3004, -0.3157, OH- + * 7.8500, 12.4674, -1.1280, 0.0368, 0.2221, 1.1043, -1.8804, ZrO + * 10.8500, 17.5169, 33.0097, 36.2110, 26.7396, 15.2392, 11.4130, NO+ + * 14.4650, 25.6324, -1.5339, 1.1586, -0.9355, 1.6114, -1.2154, ZrO2 + * 8.2800, 12.6246, -0.6966, -0.3874, 0.2531, -0.7582, 0.5307, BO + * 13.0355, 26.5610, -0.2891, 0.3006, -0.4009, 0.5864, -0.4006, SiO2 + * 12.7425, 25.2283, -0.4780, -0.3611, -0.2189, -0.2108, 0.5883, HBO + * 4.6400, 11.8909, -0.8762, 0.1138, 0.0665, -0.5226, 0.3331, SiC + * 15.2000, 25.8617, -1.4050, -0.3896, 1.0805, 2.9269, -3.7531, YO2 + * 4.7500, 11.6628, -1.4463, 1.3742, -0.8127, -0.4623, 0.2288, TiS + * 19.0991, 38.4541, -0.7808, -0.4220, -0.9239, 1.0793, -0.2304, HBO2 + * 16.9704, 37.7481, -0.2529, -1.0622, -0.1485, -0.7058, 1.1910, C2H2 + * 14.3762, 26.3815, -0.1712, 0.1197, 0.0059, -0.9891, 1.1946, OCS + * 0.0000, 2.5576, -0.5567, -4.5109, -4.3690, -0.1528, -3.1319, ZrO+ + * 8.0150, 23.3420, -0.6139, 1.4091, -6.8466, 13.0407, -9.2977, NaOH + * 4.0900, 10.6268, -1.1367, 2.5278, -5.6022, 4.8741, -1.1616, CaCl + * 12.9003, 25.5751, -0.0730, 0.2808, -1.1757, 2.3733, -1.6726, AlOF + * 7.2900, 12.4422, -1.3547, 1.3087, 0.1688, -5.4106, 5.1158, YO + * 4.2300, 11.0864, -0.4463, 1.1926, -7.5820, 15.2552,-11.1116, NaCl + * 14.5371, 25.6134, -0.0508, 0.3710, -0.6246, -0.7682, 0.5868, C2O + * 11.4442, 24.7107, -0.5678, -0.0389, 1.0076, -4.6514, 4.3893, CHP + * 3.7900, 19.0227, -8.0668, -5.9821, -3.8685, -3.1838, -1.0364, HS- + * 0.7300, 19.7162, -5.0018, -2.7680, -1.2845, -0.9859, -0.3380, H2- + * 2.1200, 12.4717, 0.1601, 1.4596, -0.2012, 5.0788, -4.5487, TiH + * 9.7800, 35.8044, -1.3937, -0.2650, -0.6732, -2.5437, 2.9710, PH3 + * 2.4000, 11.3146, -0.5595, 0.3619, -2.0065, 3.8766, -2.9900, MgS +C 30-dec-2008 NP: added the dissociation energy from NIST +C + * 0.0000, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ +C * 13.6890, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ + * 21.1510, 31.0805, 10.7070, 12.8687, 10.5799, 6.4414, 3.6171, LaO2 + * 3.2100, 12.1817, -0.7102, -0.2403, 1.1042, -1.3644, 0.3198, Si2 + * 13.2716, 48.6914, -1.0602, -1.2802, -0.8603, 0.1159, -0.0701, SiH4 + * 8.2349, 24.0157, -0.6514, -0.6064, -0.6542, 0.9096, -0.5839, BH2 + * 10.9011, 25.1839, -0.1060, 0.2530, -1.1850, 2.3355, -1.6111, AlOCl + * 8.2300, 12.1920, 0.1751, -0.7678, -1.3836, 1.7704, -0.0265, LaO + * 14.0629, 25.1475, -0.2270, 0.7024, -0.8499, 0.4583, 0.1889, C2N + * 20.0747, 38.6719, -0.2664, 0.2782, -1.2642, 1.6020, -0.5248, AlBO2 + * 4.3400, 10.9561, -0.8720, 3.4218,-12.2306, 18.7863,-11.1011, KCl + * 3.2300, 19.3359, -5.7570, -3.5853, -1.3882, -2.3313, -0.4930, SiH- + * 5.4800, 11.0459, -0.8574, 2.3137, -4.6777, 4.4532, -1.1716, CaF + * 17.8875, 47.4921, -1.1390, 2.7534, -7.2248, 6.3242, -1.1381, CaO2H2 + * 8.1892, 23.3129, -1.0581, 3.5131,-11.3115, 16.9078, -9.8867/ KOH + DATA C03/ + * 10.3100, 21.7682, -5.8992, -3.8627, -4.0284, 1.2924, -2.5856, CN- + * 16.1405, 37.9519, -0.0230, 0.6639, -2.4910, 5.5385, -4.2945, Al2O2 + * 9.0621, 23.3478, -2.1422, 1.7058, -1.6807, 10.3429,-14.0183, BaOH + * 8.6837, 23.1042, -1.2656, 3.2436, -7.2017, 6.5067, -1.7129, SrOH + * 13.9839, 25.6721, -0.0784, 0.0544, -0.2755, 0.6140, -0.3673, BO2 + * 5.5700, 12.0158, -0.5187, -0.1216, 0.6738, -0.6377, 0.1588, SiF +C +C 30-dec-2008 NP: added dissociation energy as dissociation energy of CH +C (3.465eV) + electron affinity of CH (1.238eV from NIST) + * 0.0000, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- +C * 4.7030, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- + * 13.8610, 26.3081, -1.3134, 0.1185, -0.0461, -0.4056, 0.8088, C3 + * 8.4800, 21.1413, -5.8697, -3.3745, -2.7491, -1.8902, -0.2441, C2- + * 17.1545, 48.1845, -0.5683, 0.1125, -3.0973, 4.3727, -2.1978, MgO2H2 + * 9.3961, 23.7967, -0.6500, 0.2061, -1.9381, 2.1259, -0.6451, BeOH + * 10.4305, 24.8357, -0.4930, -0.4550, 0.8862, -2.7257, 2.4025, HBS + * 13.1966, 25.7392, 0.0961, -0.7979, -0.1515, 4.2750, -4.6336, SiC2 + * 17.4231, 48.8561, -0.4831, 0.9575, -1.9798, -0.0476, 1.2346, FeO2H2 + * 10.0930, 25.0689, -1.5784, 2.2605, -3.1152, 3.7375, -2.5596, CrO2 + * 20.0817, 49.3051, -0.2203, 0.6123, -1.9159, 3.0362, -0.6588, BeH2O2 + * 11.4541, 36.8342, -1.3068, -1.2283, -0.7130, -0.1039, 0.8121, BH3 + * 12.5346, 24.2744, -0.4230, 2.1003, -7.6565, 14.5171,-10.4377, NaCN + * 6.5483, 23.5736, -0.7830, -0.0881, -2.2398, 2.7050, -1.5244, BeH2 + * 10.1248, 24.8268, -0.3784, 0.5561, -0.7324, 1.7508, -1.6977, Si2N + * 9.3132, 22.5681, -0.7730, 3.2979, -6.3686, 5.5210, -0.9987, CaCl2 + * 18.8913, 37.0212, -0.3881, 1.7934, -7.5472, 14.9782,-11.0505, NaBO2 + * 0.0000, 19.8338,-46.6804,-50.9308,-35.9059,-13.5611,-23.8103, C3H + * 15.5315, 26.0301, -0.1824, 0.0109, -0.3944, 0.5184, -0.0882, OBF + * 11.9993, 26.2368, -0.1708, 0.2491, 0.4220, -2.2962, 2.2409, CS2 + * 8.9381, 23.5703, -0.6263, 1.0060, -4.3983, 7.4665, -4.8955, LiOH + * 1.5500, 11.3681, -0.1946, -0.0669, -2.3347, 5.3477, -4.0343, Al2 + * 4.8400, 11.3090, -0.5602, 0.5886, -3.9705, 7.3873, -5.2571, LiCl + * 11.3225, 25.4462, -1.0487, 1.8142, -1.5110, 0.4282, -0.0240, TiOCl + * 23.3326, 62.7915, -1.3095, -1.6903, -0.9624, -1.6171, 2.5521, C2H4 + * 7.4689, 23.8059, -0.5629, 0.0019, -0.3896, -0.7781, 0.3890, CHCl + * 6.6900, 14.8883, 5.3193, 8.9551, 3.7271, 5.1452, 1.0391, TiCl + * 19.2284, 37.1933, 0.1308, -0.0614, -0.9981, 2.9770, -2.1833, AlOF2 + * 18.9713, 36.8674, -0.8338, 3.8816,-11.3916, 16.8414, -9.6911, KBO2 + * 11.2271, 25.9412, 0.1074, -0.8813, -0.2594, 4.4112, -4.4861, Si2C + * 9.2183, 24.5270, -0.6453, -1.0757, -0.7155, 2.2944, -1.4513, CHF + * 0.0000, 11.8175,-29.4442,-30.6402,-22.9279,-13.1209, -8.8023, BO- + * 10.9760, 27.6834, 5.5082, 6.6402, 5.5692, 2.7324, 1.9375, AlO2 + * 18.0802, 47.0050, -2.3587, 2.3466, -2.2753, 8.4432,-11.3032, BaO2H2 + * 12.8526, 25.8889, -1.0260, 1.8361, -1.5017, 0.3478, 0.0486, OTiF + * 6.5000, 20.6745, -7.9942, -5.7057, -2.6759, -6.1649, 1.2656, CS- + * 21.5636, 39.0495, -0.1190, 0.7088, -1.5184, 0.4914, 0.9277, C2N2 + * 17.5958, 46.9386, -1.3295, 3.5725, -8.4710, 7.5694, -1.8456, SrO2H2 + * 12.2076, 25.3442, -0.0379, -0.1189, -0.8276, 1.3188, -0.6986, ClCN + * 10.6135, 23.6489, -0.5207, 0.0519, -0.6538, 1.9149, -1.5058, AlClF + * 12.5010, 24.1386, -0.8692, 4.1888,-11.7377, 17.1662, -9.8522, KCN + * 8.8688, 23.5425, -0.5528, 0.0031, -0.7346, 2.3344, -1.9878, AlCl2 + * 9.6070, 22.2204, -2.5275, 2.8555, -1.4987, 7.7865,-11.3039, BaCl2 + * 12.3143, 24.3964, -0.4940, 0.0699, -0.5475, 1.6261, -1.2695, AlF2 + * 8.1536, 22.9187, -0.1815, 0.6847, -2.4792, 4.3296, -2.7691/ MgCl2 + DATA C04/ + * 0.0000, 17.5598,-16.6727,-14.0707,-13.0780, -5.4193, -4.7856, FeO- + * 20.4537, 49.9913, -0.5362, -0.7176, -1.2169, 1.1206, -0.3773, BO2H2 + * 14.1133, 48.5194, -0.8436, -1.0629, -0.7362, 0.3080, -0.3403, SiH3Cl + * 8.3239, 23.6272, -0.2108, 1.1105, -2.1105, 1.5380, -0.1684, FeCl2 + * 7.3840, 24.8600, -0.1499, -0.1631, 0.1378, 1.6604, -1.9986, Si3 + * 16.1268, 48.9782, -0.8260, -1.0380, -0.6452, -0.1029, 0.1199, SiH3F + * 16.2992, 49.7196, -1.2716, -1.4752, -1.1626, 0.6516, -0.0837, CH3Cl + * 9.1791, 22.1133, -1.4891, 4.1050, -7.6534, 6.6694, -1.5355, SrCl2 + * 11.6845, 23.2600, -1.2039, 3.3661, -6.2828, 5.1661, -0.6547, CaF2 + * 13.7563, 25.2856, -0.4137, 1.0746, -1.1248, 0.2935, 0.3807, TiF2 + * 19.4163, 36.9346, -0.3977, 1.3814, -4.7577, 8.2956, -5.5779, LiBO2 + * 9.5422, 23.6489, -0.6541, 0.7042, -2.5258, 4.5411, -3.0359, MgClF + * 19.3953, 37.4967, -0.4103, 0.6249, -2.5737, 3.7334, -2.0769, BeBO2 + * 16.1988, 37.8077, -0.3545, -0.2428, -0.1731, -1.4896, 1.9844, C2HCl + * 9.9277, 24.6274, -0.5062, 0.9860, -1.3100, 0.8075, -0.0931, TiCl2 + * 19.7168, 40.3256, -0.2533, 0.3731, -0.5863, -0.6939, 0.9337, C4 + * 30.6562, 75.8041, -1.6269, -1.1205, -1.8109, 2.1354, -0.8357, H3BO3 + * 10.7510, 23.8686, -0.6130, 0.7434, -2.6657, 5.0507, -3.5509, MgF2 + * 0.0000, 13.8534,-28.5088,-27.6557,-25.0420, -4.2145,-21.0916, BaClF + * 13.3200, 24.6323, -0.2099, 0.5174, -1.9085, 2.9836, -1.7351, BeF2 + * 16.6788, 38.1093, -0.3632, -0.2642, -0.4287, -0.5573, 0.9863, C2HF + * 9.6498, 23.7877, -0.2606, 0.4816, -1.7048, 2.1226, -0.8176, BeCl2 + * 15.7352, 37.1910, -1.0480, 1.8371, -1.1420, -0.7526, 1.2880, TiOCl2 + * 10.7683, 24.3508, -0.5859, 0.0972, -0.3635, 0.9082, -0.3338, ZrCl2 + * 11.9101, 22.9073, -2.4413, 2.9420, -1.3655, 7.3312,-10.8692, BaF2 + * 12.4073, 25.2586, -0.5256, 0.7548, -2.0655, 2.2598, -0.9944, BeC2 + * 9.9676, 24.0020, -0.4765, 1.0925, -3.6131, 4.2582, -1.8225, Be2O + * 11.3542, 22.8132, -1.4157, 4.1790, -7.3508, 5.5696, -0.4507, SrF2 + * 13.7587, 24.7160, -1.0103, 0.2376, -0.4664, -0.9114, 6.9672, ZrF2 + * 13.0910, 27.6502, 6.5468, 8.2502, 7.3334, 4.1191, 1.2402, FeF2 + * 12.5389, 37.9053, -1.3490, 3.1985, -1.1165, -6.7253, 7.3584, P4 + * 19.0240, 49.7099, -0.5565, -0.7375, -0.2251, -1.1324, 1.2457, SiH2F2 + * 3.2806, 41.7329, 32.0127, 34.5233, 27.1981, 13.3168, 13.4808, H3O+ + * 27.0859, 54.0398, 0.0077, 0.4169, -0.9261, -0.3135, 0.6322, C5 + * 19.7864, 37.9176, -0.7063, 1.7895, -1.5401, 0.9448, -0.6313, TiF3 + * 14.3199, 37.3165, -0.8450, 1.6603, -1.6009, 0.8934, -0.5070, TiCl3 + * 15.5540, 36.5254, -0.7361, 0.8503, -0.3688, 0.0324, 0.0881, ZrCl3 + * 10.6603, 34.6664, -0.4567, 3.2641,-13.6211, 27.6173,-20.7914, Na2Cl2 + * 18.1954, 60.7438, -0.7643, 2.2577,-14.4187, 28.3225,-20.4866, (NaOH)2 + * 28.8149, 64.3940, -0.2174, 1.3367, -6.6368, 8.6309, -4.6284, Be3O3 + * 10.8345, 33.9871, -1.3140, 7.4840,-21.9583, 33.6428,-20.3143, K2Cl2 + * 18.3196, 60.4179, -1.6298, 6.4524,-22.9230, 33.8810,-20.0092, (KOH)2 + * 20.4364, 49.7173, -0.6667, 0.8064, -0.1308, -0.4433, 0.8970, ZrCl4 + * 27.1266, 62.7471, -0.3813, 3.6624,-15.0927, 27.0694,-18.7738, (NaCN)2 + * 27.0557, 51.2712, -0.5271, 0.8930, -0.5666, 1.5292, -1.3568, ZrF4 + * 20.3442, 61.3686, -0.8410, 1.3617, -9.5297, 16.1158,-11.1739, (LiOH)2 + * 1.9300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrH + * 1.0499, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Li2 + * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, B2 + * 1.6060, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ F2 + DATA C05/ + * 0.7368, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Na2 + * 0.0790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Mg2 + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2 + * 2.4740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cl2 + * 0.5520, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, K2 + * 2.0430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cu2 + * 3.9600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, As2 + * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Se2 + * 3.0880, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Sb2 + * 2.6330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Te2 + * 1.5395, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, I2 + * 0.4167, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cs2 + * 2.4456, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, He2+ + * 6.2020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, C2+ + * 8.7076, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, N2+ + * 6.3670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, O2+ + * 1.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Ne2+ + * 4.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2+ + * 5.1430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, S2+ + * 2.4286, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiH + * 1.9730, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH + * 3.5390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BH + * 3.0400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH + * 1.7708, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KH + * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnH + * 2.4980, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CoH + * 2.4510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiH + * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuH + * 0.8500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH + * 2.8190, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaH + * 2.6890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeH + * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsH + * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeH + * 3.7560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr + * 1.7480, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbH + * 1.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrH + * 2.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgH + * 0.6770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH + * 2.4810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InH + * 2.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnH + * 2.4460, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbH + * 2.7670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeH + * 3.0529, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HI + * 1.7790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsH + * 1.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaH + * 1.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbH + * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtH + * 3.3610, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuH + * 0.3744, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH + * 1.9870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ TlH + DATA C06/ + * 1.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbH + * 2.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiH + * 1.8450, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HeH+ + * 3.1440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH+ + * 4.0849, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CH+ + * 4.4770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NH+ + * 5.0182, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, OH+ + * 3.4230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HF+ + * 2.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NeH+ + * 1.9390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgH+ + * 1.6310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlH+ + * 3.2440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiH+ + * 3.3790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH+ + * 3.5690, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SH+ + * 4.6569, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HCl+ + * 2.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH+ + * 3.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr+ + * 1.8220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH+ + * 2.1080, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH+ + * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CF + * 5.2800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CP + * 4.0770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CCl + * 6.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CSe + * 3.2570, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CBr + * 5.9720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RhC + * 6.5010, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IrC + * 6.2840, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtC + * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CN+ + * 8.3654, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CO+ + * 3.8770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BN + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NF + * 3.7780, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlN + * 6.3600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PN + * 3.4220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NCl + * 4.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TiN + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsN + * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeN + * 5.8200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZrN + * 5.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NS+ + * 3.4910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiO + * 4.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeO + * 2.2420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FO + * 2.7580, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaO + * 6.0670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO + * 2.7337, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ClO + * 2.7760, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KO + * 3.9860, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaO + * 3.7100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnO + * 3.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiO + * 2.9400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ CuO + DATA C07/ + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaO + * 6.8040, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeO + * 4.9740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO + * 4.4150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeO + * 2.4289, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrO + * 2.8230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbO + * 4.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrO + * 7.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NbO + * 3.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InO + * 5.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnO + * 4.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbO + * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeO + * 2.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IO + * 5.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaO + * 7.1560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TbO + * 6.8950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuO + * 8.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HfO + * 8.6560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO + * 7.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, WO + * 4.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtO + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbO + * 3.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiO + * 9.0510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ThO + * 3.3400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BO+ + * 4.9100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiO+ + * 8.2400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO+ + * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SO+ + * 5.0910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO+ + * 7.8490, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO+ + * 5.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiF + * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeF + * 7.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BF + * 4.9090, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaF + * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgF + * 4.5620, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PF + * 3.5220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SF + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KF + * 6.1710, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScF + * 4.5750, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnF + * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiF + * 4.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuF + * 3.7300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnF + * 6.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaF + * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeF + * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsF + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeF + * 2.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrF + * 5.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbF + * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrF + * 7.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ YF + DATA C08/ + * 3.5300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgF + * 3.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdF + * 5.3100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InF + * 4.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnF + * 4.5000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbF + * 2.7800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IF + * 5.3210, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsF + * 5.9800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaF + * 6.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaF + * 5.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HoF + * 5.3300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbF + * 4.1600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuF + * 1.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgF + * 4.5100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlF + * 3.6400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbF + * 0.8650, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiNa + * 4.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsP + * 3.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbP + * 3.2350, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeS + * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BS + * 4.2890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PS + * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaS + * 4.9200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScS + * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrS + * 2.8100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuS + * 5.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeS + * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsS + * 3.8640, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeS + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrS + * 5.4400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YS + * 4.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnS + * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeS + * 4.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaS + * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaS + * 4.0900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbS + * 3.2300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiS + * 3.8420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeCl + * 5.3340, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BCl + * 3.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgCl + * 4.2810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiCl + * 3.1920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PCl + * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScCl + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnCl + * 3.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FeCl + * 3.8800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuCl + * 2.3330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnCl + * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaCl + * 4.0100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeCl + * 4.6000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsCl + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ SeCl + DATA C09/ + * 2.2346, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrCl + * 4.3930, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbCl + * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrCl + * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YCl + * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgCl + * 2.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdCl + * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InCl + * 3.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnCl + * 3.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbCl + * 2.1514, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ICl + * 4.5800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsCl + * 4.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaCl + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbCl + * 2.8700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuCl + * 0.9150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgCl + * 3.8300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlCl + * 3.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbCl + * 3.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlSe + * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiSe + * 4.9830, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeSe + * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KBr + * 3.9770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiTe + * 4.0720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeTe + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ KI +C +C Coefficients for constructing partition functions (and then equilibrium +C constants, perhaps). For diatomic molecules other than H2 and CO, the +C data are from Sauval & Tatum (1984, ApJS, 56, 193). For H2 and CO, the +C data are from Irwin (1987, A&A, 182, 348). For polyatomic molecules, +C the coefficients are from Irwin (1988, A&AS, 74,145). +C Coefficients used to construct the partition function, as follows: +C +C log10(Q) = Sum{i=0,9}{PCOEF(i+1)*log10(THETA)**i} +C Ioniz. pot. + DATA P01/ + * 1.69179, -1.72270, 0.798033, -0.157089, H2 + * -0.535313, 1.75818, -2.63895, 1.35708, H2 + * 0.0, 0.0, 15.42593, H2 + * 3.615300, -1.773848, 0.3516181, 0.08620792, CO + * 0.2911791, -1.141469, 2.513133, -2.886502, CO + * 1.238932, 0.0, 14.01400, CO + * 4.344711818, -3.6343233, 1.415963, 0.01594, H2O + * 0.56542, -1.2583, 0.53796, 3*0.0, 12.62100, H2O + * 3.0929, -1.6778, 0.6743, -0.1874, 0.0000, 5*0.0, 13.01700, OH + * 3.2643, -1.7303, 0.4192, 0.0000, 0.0000, 5*0.0, 15.58100, N2 + * 4.2275, -1.9144, 0.7201, -1.3099, 1.1657, 5*0.0, 11.49000, SiO + * 1.0, 9*0., 10.42200, HS + * 5.117210341, -3.94844146, 1.23193, 0.076156, H2S + * 0.42163, -0.453534, 0.0, 3*0.0, 10.45700, H2S + * 3.0735, -1.8501, 0.9607, -0.3935, 0.0000, 5*0.0, 13.49000, NH + * 3.6908, -1.9801, 0.7704, -0.2247, 0.0000, 5*0.0, 7.91000, SiH + * 3.3586, -2.0656, 0.9624, -0.2239, 0.0000, 5*0.0, 10.64000, CH + * 2.5410, -2.4336, 1.4979, 0.0192, -0.7483, 5*0.0, -1.00000, H2+ + * 4.3073, -1.8255, 0.3765, 0.0000, 0.0000, 5*0.0, 9.26420, NO + * 3.6704, -2.2682, 0.9354, -0.2597, 0.0000, 5*0.0, 7.20000, MgH + * 2.8005, -1.7476, 0.5310, 0.0000, 0.0000, 5*0.0, 12.74400, HCl + * 4.8026, -1.9753, 0.2600, 0.0000, 0.0000, 5*0.0, 10.53000, SiS + * 6.103792598, -4.3938712, 0.662588, 0.3751, AlOH + * 0.38386, -0.2147, 0.0, 3*0.0, -1.00000, AlOH + * 4.819621858, -3.84200734, 1.5386462, 0.784399, NH2 + * -2.34404, 2.50803, -1.13304, 3*0.0, 11.14000, NH2 + * 3.3209, -2.5909, 1.7415, -0.7636, 0.0000, 5*0.0, 5.50000, AlH + * 4.0078, -2.1514, 0.9226, -0.1671, 0.0000, 5*0.0, 13.59800, CN + * 6.01081285, -4.438833, 0.840462, 0.2945, CO2 + * 0.3694, -0.273, 0.0, 3*0.0, 13.77700, CO2 + * 4.7963, -2.1308, 0.5224, 0.0000, 0.0000, 5*0.0, 10.29400, SO +C The line with 5.7765 is from Alard and Hauschildt who artificially increased +C TiO parition function by a factor of 3. Also change in ionization energy +C according to the latest NIST data. +C * 5.7765, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.40000, TiO + * 5.3051, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.81900, TiO + * 5.0796, -2.1967, 0.4101, 0.0000, 0.0000, 5*0.0, 9.35600, S2 + * 4.6265980, -2.5625800, 0.38885943, 0.40219820, FeH + * -0.21386399, 0.027845045, 0.0, 3*0.0, 7.37000, FeH + * 5.884176216, -5.8364867, 1.608417, 1.50876, NH3 + * -0.59607, -0.58961, 0.2459, 3*0.0, -1.00000, NH3 + * 5.434042379, -4.2409874, 0.988745, 0.49464, HCN + * 0.03719, -0.22924, 0.0, 3*0.0, 13.60000, HCN + * 6.298781639, -3.85672804, 0.8551678, 0.321901, HCO + * 0.020274, 0.15254, -0.25298, 3*0.0, 8.12000, HCO + * 4.0636, -2.0779, 0.7660, -0.2111, 0.0000, 5*0.0, 12.06970, O2 + * 1.0, 9*0., 10.39600, CH2 + * 2.4164, -1.6132, 0.6357, -0.1767, 0.0000, 5*0.0, 16.03000, HF + * 1.0, 9*0., -1.00000, H3+ + * 3.8411, -2.3891, 1.3578, -0.6893, 0.0000, 5*0.0, 5.86000, CaH + * 1.0, 9*0., -1.00000, Al2O + * 4.9191, -2.6291, 0.5831, 0.3163, 0.0000, 5*0.0, 9.46000, AlO + * 1.0, 9*0., 9.84000, CH3 + * 1.0, 9*0., 8.80000, SiH2 + * 5.3182, -2.6502, -0.2781, -0.7823, 1.3107, 5*0.0, 8.76000, MgO + * 4.3091, -2.2406, 0.4865, -0.2049, 0.0000, 5*0.0, 11.40000, C2 + * 1.0, 9*0., 9.50000, TiO2 + * 8.457240767, -4.1987868, 0.334575, 0.20744, VO2 + * 0.18226, -0.053465, 0.0, 3*0.0, -1.00000, VO2 + * 3.5453, -2.3457, 0.8557, -0.1685, 0.0000, 5*0.0, 4.70000, NaH + * 5.1115, -2.2303, 0.8001, -0.5192, 0.0000, 5*0.0, 9.40000, AlCl + * 4.5405, -2.1033, 0.6208, -0.2930, 0.0000, 5*0.0, -1.00000, AlF + * 5.0687, -2.2186, 0.9545, -0.4592, 0.0000, 5*0.0, 7.23860, VO + * 4.1646, -1.9348, 0.8034, -1.3669, 1.1561, 5*0.0, 11.33000, CS + * 6.8401894714, -4.338616427, 0.71600166, 0.128126, MgOH + * 0.5978087, -0.8658369, 0.385049, 3*0.0, 7.50000, MgOH + * 1.0, 9*0., 11.90000, PO2 + * 7.1623971155, -4.471282563, 1.1221899, -0.558812, CaOH + * 0.2294, 1.78658, -2.95118, 1.41591, CaOH + * 2*0.0, 5.80000, CaOH + * 1.0, 9*0., 9.82400/ PH2 + DATA P02/ + * 1.0, 9*0., 11.61000, C2H + * 4.8065, -2.2129, 0.9991, -0.5414, 0.0000, 5*0.0, -1.00000, ScO + * 1.0, 9*0., -1.00000, AlO2H + * 5.2461, -2.1319, 0.5340, -0.2309, 0.0000, 5*0.0, -1.00000, AlS + * 5.5642, -2.1947, 0.5065, 0.0000, 0.0000, 5*0.0, 8.90000, FeO + * 5.5270, -2.1311, 0.6523, -0.2533, 0.0000, 5*0.0, 7.85000, CrO + * 1.0, 9*0., 12.61000, CH4 + * 4.8052, -1.9619, 0.3140, 0.0000, 0.0000, 5*0.0, 8.87000, NS + * 1.0, 9*0., 12.34900, SO2 + * 4.6570, -2.3587, 0.8819, -0.1642, 0.0000, 5*0.0, -1.00000, SiN + * 1.0, 9*0., -1.00000, OH- + * 5.3279, -2.4694, 0.2164, -0.2313, 0.0000, 5*0.0, 6.00000, ZrO + * 3.5649, -1.7328, 0.4241, 0.0000, 0.0000, 5*0.0, -1.00000, NO+ + * 8.72011985, -4.247295, 0.2758, 0.20738, ZrO2 + * 0.09406, 0.0, 0.0, 3*0.0, -1.00000, ZrO2 + * 3.9953, -1.8665, 0.5965, -0.1617, 0.0000, 5*0.0, 13.30000, BO + * 1.0, 9*0., -1.00000, SiO2 + * 1.0, 9*0., -1.00000, HBO + * 5.1477, -1.8671, 0.2404, 0.0000, 0.0000, 5*0.0, 9.20000, SiC + * 1.0, 9*0., -1.00000, YO2 + * 5.8948, -2.2183, 0.5928, -0.3106, 0.0000, 5*0.0, 7.10000, TiS + * 1.0, 9*0., -1.00000, HBO2 + * 7.1220464309, -6.966653604, 1.9668235, 0.362597, C2H2 + * 0.608996, -0.920435, 0.271892, 3*0.0, 11.40000, C2H2 + * 1.0, 9*0., 11.18500, OCS + * 1.0, 9*0., -1.00000, ZrO+ + * 1.0, 9*0., -1.00000, NaOH + * 5.7494, -2.3340, 0.8685, -0.5306, 0.0000, 5*0.0, 5.86000, CaCl + * 1.0, 9*0., -1.00000, AlOF + * 4.9515, -2.0866, 0.6565, -0.3082, 0.0000, 5*0.0, 6.00000, YO + * 5.3364, -2.2844, 0.2820, 0.1185, 0.0000, 5*0.0, -1.00000, NaCl + * 1.0, 9*0., -1.00000, C2O + * 1.0, 9*0., 10.79000, CHP + * 1.0, 9*0., -1.00000, HS- + * 1.0, 9*0., -1.00000, H2- + * 1.0, 9*0., 6.00000, TiH + * 1.0, 9*0., 9.86900, PH3 + * 5.0367, -2.1625, 0.4859, -0.1780, 0.0000, 5*0.0, -1.00000, MgS + * 1.0, 9*0., -1.00000, TiO+ + * 1.0, 9*0., -1.00000, LaO2 + * 5.2617, -2.1485, 0.5647, -0.2985, 0.0000, 5*0.0, -1.00000, Si2 + * 1.0, 9*0., -1.00000, SiH4 + * 1.0, 9*0., 9.80000, BH2 + * 1.0, 9*0., -1.00000, AlOCl + * 5.1147, -2.5016, 1.0445, -0.3135, 0.0000, 5*0.0, 4.95000, LaO + * 1.0, 9*0., 12.00000, C2N + * 1.0, 9*0., -1.00000, AlBO2 + * 5.6860, -2.3016, 0.2086, 0.1763, 0.0000, 5*0.0, -1.00000, KCl + * 1.0, 9*0., -1.00000, SiH- + * 5.2010, -2.2653, 0.8941, -0.5384, 0.0000, 5*0.0, -1.00000, CaF + * 1.0, 9*0., -1.00000, CaO2H2 + * 1.0, 9*0., 7.50000/ KOH + DATA P03/ + * 1.0, 9*0., -1.00000, CN- + * 1.0, 9*0., -1.00000, Al2O2 + * 1.0, 9*0., -1.00000, BaOH + * 1.0, 9*0., -1.00000, SrOH + * 1.0, 9*0., -1.00000, BO2 + * 5.0871, -2.0375, 0.4478, -0.1243, 0.0000, 5*0.0, 7.54000, SiF + * 1.0, 9*0., -1.00000, CH- + * 6.618407932, -3.576399, 0.883642, 0.087548, C3 + * 0.04817, -0.16471, 0.0, 3*0.0, -1.00000, C3 + * 1.0, 9*0., -1.00000, C2- + * 1.0, 9*0., -1.00000, MgO2H2 + * 1.0, 9*0., -1.00000, BeOH + * 1.0, 9*0., -1.00000, HBS + * 7.54651307623,-5.075563869, 1.82960795, 0.0983258, SiC2 + * -6.335157, 14.33103, -13.01689, 4.428233, SiC2 + * 2*0.0, 10.20000, SiC2 + * 1.0, 9*0., -1.00000, FeO2H2 + * 1.0, 9*0., -1.00000, CrO2 + * 1.0, 9*0., -1.00000, BeH2O2 + * 1.0, 9*0., -1.00000, BH3 + * 1.0, 9*0., -1.00000, NaCN + * 1.0, 9*0., -1.00000, BeH2 + * 1.0, 9*0., -1.00000, Si2N + * 1.0, 9*0., -1.00000, CaCl2 + * 1.0, 9*0., -1.00000, NaBO2 + * 1.0, 9*0., -1.00000, C3H + * 1.0, 9*0., -1.00000, OBF + * 1.0, 9*0., 10.07300, CS2 + * 1.0, 9*0., -1.00000, LiOH + * 5.5538, -2.3365, 0.5754, -0.2119, 0.0000, 5*0.0, 5.40000, Al2 + * 4.5605, -2.2216, 0.5760, -0.1706, 0.0000, 5*0.0, 9.57000, LiCl + * 1.0, 9*0., -1.00000, TiOCl + * 1.0, 9*0., -1.00000, C2H4 + * 1.0, 9*0., -1.00000, CHCl + * 1.0, 9*0., -1.00000, TiCl + * 1.0, 9*0., -1.00000, AlOF2 + * 1.0, 9*0., -1.00000, KBO2 + * 1.0, 9*0., -1.00000, Si2C + * 1.0, 9*0., 10.06000, CHF + * 1.0, 9*0., -1.00000, BO- + * 1.0, 9*0., -1.00000, AlO2 + * 1.0, 9*0., -1.00000, BaO2H2 + * 1.0, 9*0., -1.00000, OTiF + * 1.0, 9*0., -1.00000, CS- + * 1.0, 9*0., -1.00000, C2N2 + * 1.0, 9*0., -1.00000, SrO2H2 + * 1.0, 9*0., 12.36000, ClCN + * 1.0, 9*0., -1.00000, AlClF + * 1.0, 9*0., -1.00000, KCN + * 1.0, 9*0., -1.00000, AlCl2 + * 1.0, 9*0., -1.00000, BaCl2 + * 1.0, 9*0., -1.00000, AlF2 + * 1.0, 9*0., -1.00000/ MgCl2 + DATA P04/ + * 1.0, 9*0., -1.00000, FeO- + * 1.0, 9*0., -1.00000, BO2H2 + * 1.0, 9*0., -1.00000, SiH3Cl + * 1.0, 9*0., -1.00000, FeCl2 + * 1.0, 9*0., -1.00000, Si3 + * 1.0, 9*0., -1.00000, SiH3F + * 1.0, 9*0., -1.00000, CH3Cl + * 1.0, 9*0., -1.00000, SrCl2 + * 1.0, 9*0., -1.00000, CaF2 + * 1.0, 9*0., -1.00000, TiF2 + * 1.0, 9*0., -1.00000, LiBO2 + * 1.0, 9*0., -1.00000, MgClF + * 1.0, 9*0., -1.00000, BeBO2 + * 1.0, 9*0., -1.00000, C2HCl + * 1.0, 9*0., -1.00000, TiCl2 + * 1.0, 9*0., -1.00000, C4 + * 1.0, 9*0., -1.00000, H3BO3 + * 1.0, 9*0., -1.00000, MgF2 + * 1.0, 9*0., -1.00000, BaClF + * 1.0, 9*0., -1.00000, BeF2 + * 1.0, 9*0., -1.00000, C2HF + * 1.0, 9*0., -1.00000, BeCl2 + * 1.0, 9*0., -1.00000, TiOCl2 + * 1.0, 9*0., -1.00000, ZrCl2 + * 1.0, 9*0., -1.00000, BaF2 + * 1.0, 9*0., -1.00000, BeC2 + * 1.0, 9*0., -1.00000, Be2O + * 1.0, 9*0., -1.00000, SrF2 + * 1.0, 9*0., -1.00000, ZrF2 + * 1.0, 9*0., -1.00000, FeF2 + * 1.0, 9*0., -1.00000, P4 + * 1.0, 9*0., -1.00000, SiH2F2 + * 1.0, 9*0., -1.00000, H3O+ + * 1.0, 9*0., -1.00000, C5 + * 1.0, 9*0., -1.00000, TiF3 + * 1.0, 9*0., -1.00000, TiCl3 + * 1.0, 9*0., -1.00000, ZrCl3 + * 1.0, 9*0., -1.00000, Na2Cl2 + * 1.0, 9*0., -1.00000, Na2O2H2 + * 1.0, 9*0., -1.00000, Be3O3 + * 1.0, 9*0., -1.00000, K2Cl2 + * 1.0, 9*0., -1.00000, K2O2H2 + * 1.0, 9*0., -1.00000, ZrCl4 + * 1.0, 9*0., -1.00000, Na2C2N2 + * 1.0, 9*0., -1.00000, ZrF4 + * 1.0, 9*0., -1.00000, Li2O2H2 + * 1.0, 9*0., 7.33000, CrH + * 1.0, 9*0., -1.00000, Li2 + * 1.0, 9*0., -1.00000, B2 + * 1.0, 9*0., -1.00000/ F2 + DATA P05/ + * 1.0, 9*0., -1.00000, Na2 + * 1.0, 9*0., -1.00000, Mg2 + * 1.0, 9*0., -1.00000, P2 + * 1.0, 9*0., -1.00000, Cl2 + * 1.0, 9*0., -1.00000, K2 + * 1.0, 9*0., -1.00000, Cu2 + * 1.0, 9*0., -1.00000, As2 + * 1.0, 9*0., -1.00000, Se2 + * 1.0, 9*0., -1.00000, Sb2 + * 1.0, 9*0., -1.00000, Te2 + * 1.0, 9*0., -1.00000, I2 + * 1.0, 9*0., -1.00000, Cs2 + * 1.0, 9*0., -1.00000, He2+ + * 1.0, 9*0., -1.00000, C2+ + * 1.0, 9*0., -1.00000, N2+ + * 1.0, 9*0., -1.00000, O2+ + * 1.0, 9*0., -1.00000, Ne2+ + * 1.0, 9*0., -1.00000, P2+ + * 1.0, 9*0., -1.00000, S2+ + * 1.0, 9*0., -1.00000, LiH + * 1.0, 9*0., -1.00000, BeH + * 1.0, 9*0., -1.00000, BH + * 1.0, 9*0., -1.00000, PH + * 1.0, 9*0., -1.00000, KH + * 1.0, 9*0., -1.00000, MnH + * 1.0, 9*0., -1.00000, CoH + * 1.0, 9*0., -1.00000, NiH + * 1.0, 9*0., -1.00000, CuH + * 1.0, 9*0., -1.00000, ZnH + * 1.0, 9*0., -1.00000, GaH + * 1.0, 9*0., -1.00000, GeH + * 1.0, 9*0., -1.00000, AsH + * 1.0, 9*0., -1.00000, SeH + * 1.0, 9*0., -1.00000, HBr + * 1.0, 9*0., -1.00000, RbH + * 1.0, 9*0., -1.00000, SrH + * 1.0, 9*0., -1.00000, AgH + * 1.0, 9*0., -1.00000, CdH + * 1.0, 9*0., -1.00000, InH + * 1.0, 9*0., -1.00000, SnH + * 1.0, 9*0., -1.00000, SbH + * 1.0, 9*0., -1.00000, TeH + * 1.0, 9*0., -1.00000, HI + * 1.0, 9*0., -1.00000, CsH + * 1.0, 9*0., -1.00000, BaH + * 1.0, 9*0., -1.00000, YbH + * 1.0, 9*0., -1.00000, PtH + * 1.0, 9*0., -1.00000, AuH + * 1.0, 9*0., -1.00000, HgH + * 1.0, 9*0., -1.00000/ TlH + DATA P06/ + * 1.0, 9*0., -1.00000, PbH + * 1.0, 9*0., -1.00000, BiH + * 1.0, 9*0., -1.00000, HeH+ + * 1.0, 9*0., -1.00000, BeH+ + * 1.0, 9*0., -1.00000, CH+ + * 1.0, 9*0., -1.00000, NH+ + * 1.0, 9*0., -1.00000, OH+ + * 1.0, 9*0., -1.00000, HF+ + * 1.0, 9*0., -1.00000, NeH+ + * 1.0, 9*0., -1.00000, MgH+ + * 1.0, 9*0., -1.00000, AlH+ + * 1.0, 9*0., -1.00000, SiH+ + * 1.0, 9*0., -1.00000, PH+ + * 1.0, 9*0., -1.00000, SH+ + * 1.0, 9*0., -1.00000, HCl+ + * 1.0, 9*0., -1.00000, ZnH+ + * 1.0, 9*0., -1.00000, HBr+ + * 1.0, 9*0., -1.00000, CdH+ + * 1.0, 9*0., -1.00000, HgH+ + * 1.0, 9*0., -1.00000, CF + * 1.0, 9*0., -1.00000, CP + * 1.0, 9*0., -1.00000, CCl + * 1.0, 9*0., -1.00000, CSe + * 1.0, 9*0., -1.00000, CBr + * 1.0, 9*0., -1.00000, RhC + * 1.0, 9*0., -1.00000, IrC + * 1.0, 9*0., -1.00000, PtC + * 1.0, 9*0., -1.00000, CN+ + * 1.0, 9*0., -1.00000, CO+ + * 1.0, 9*0., -1.00000, BN + * 1.0, 9*0., -1.00000, NF + * 1.0, 9*0., -1.00000, AlN + * 1.0, 9*0., -1.00000, PN + * 1.0, 9*0., -1.00000, NCl + * 1.0, 9*0., -1.00000, TiN + * 1.0, 9*0., -1.00000, AsN + * 1.0, 9*0., -1.00000, SeN + * 1.0, 9*0., -1.00000, ZrN + * 1.0, 9*0., -1.00000, NS+ + * 1.0, 9*0., -1.00000, LiO + * 1.0, 9*0., -1.00000, BeO + * 1.0, 9*0., -1.00000, FO + * 1.0, 9*0., -1.00000, NaO + * 1.0, 9*0., -1.00000, PO + * 1.0, 9*0., -1.00000, ClO + * 1.0, 9*0., -1.00000, KO + * 1.0, 9*0., -1.00000, CaO + * 1.0, 9*0., -1.00000, MnO + * 1.0, 9*0., -1.00000, NiO + * 1.0, 9*0., -1.00000/ CuO + DATA P07/ + * 1.0, 9*0., -1.00000, GaO + * 1.0, 9*0., -1.00000, GeO + * 1.0, 9*0., -1.00000, AsO + * 1.0, 9*0., -1.00000, SeO + * 1.0, 9*0., -1.00000, BrO + * 1.0, 9*0., -1.00000, RbO + * 1.0, 9*0., -1.00000, SrO + * 1.0, 9*0., -1.00000, NbO + * 1.0, 9*0., -1.00000, InO + * 1.0, 9*0., -1.00000, SnO + * 1.0, 9*0., -1.00000, SbO + * 1.0, 9*0., -1.00000, TeO + * 1.0, 9*0., -1.00000, IO + * 1.0, 9*0., -1.00000, BaO + * 1.0, 9*0., -1.00000, TbO + * 1.0, 9*0., -1.00000, LuO + * 1.0, 9*0., -1.00000, HfO + * 1.0, 9*0., -1.00000, TaO + * 1.0, 9*0., -1.00000, WO + * 1.0, 9*0., -1.00000, PtO + * 1.0, 9*0., -1.00000, PbO + * 1.0, 9*0., -1.00000, BiO + * 1.0, 9*0., -1.00000, ThO + * 1.0, 9*0., -1.00000, BO+ + * 1.0, 9*0., -1.00000, SiO+ + * 1.0, 9*0., -1.00000, PO+ + * 1.0, 9*0., -1.00000, SO+ + * 1.0, 9*0., -1.00000, AsO+ + * 1.0, 9*0., -1.00000, TaO+ + * 1.0, 9*0., -1.00000, LiF + * 1.0, 9*0., -1.00000, BeF + * 1.0, 9*0., -1.00000, BF + * 1.0, 9*0., -1.00000, NaF + * 1.0, 9*0., -1.00000, MgF + * 1.0, 9*0., -1.00000, PF + * 1.0, 9*0., -1.00000, SF + * 1.0, 9*0., -1.00000, KF + * 1.0, 9*0., -1.00000, ScF + * 1.0, 9*0., -1.00000, MnF + * 1.0, 9*0., -1.00000, NiF + * 1.0, 9*0., -1.00000, CuF + * 1.0, 9*0., -1.00000, ZnF + * 1.0, 9*0., -1.00000, GaF + * 1.0, 9*0., -1.00000, GeF + * 1.0, 9*0., -1.00000, AsF + * 1.0, 9*0., -1.00000, SeF + * 1.0, 9*0., -1.00000, BrF + * 1.0, 9*0., -1.00000, RbF + * 1.0, 9*0., -1.00000, SrF + * 1.0, 9*0., -1.00000/ YF + DATA P08/ + * 1.0, 9*0., -1.00000, AgF + * 1.0, 9*0., -1.00000, CdF + * 1.0, 9*0., -1.00000, InF + * 1.0, 9*0., -1.00000, SnF + * 1.0, 9*0., -1.00000, SbF + * 1.0, 9*0., -1.00000, IF + * 1.0, 9*0., -1.00000, CsF + * 1.0, 9*0., -1.00000, BaF + * 1.0, 9*0., -1.00000, LaF + * 1.0, 9*0., -1.00000, HoF + * 1.0, 9*0., -1.00000, YbF + * 1.0, 9*0., -1.00000, LuF + * 1.0, 9*0., -1.00000, HgF + * 1.0, 9*0., -1.00000, TlF + * 1.0, 9*0., -1.00000, PbF + * 1.0, 9*0., -1.00000, LiNa + * 1.0, 9*0., -1.00000, AsP + * 1.0, 9*0., -1.00000, SbP + * 1.0, 9*0., -1.00000, BeS + * 1.0, 9*0., -1.00000, BS + * 1.0, 9*0., -1.00000, PS + * 1.0, 9*0., -1.00000, CaS + * 1.0, 9*0., -1.00000, ScS + * 1.0, 9*0., -1.00000, CrS + * 1.0, 9*0., -1.00000, CuS + * 1.0, 9*0., -1.00000, GeS + * 1.0, 9*0., -1.00000, AsS + * 1.0, 9*0., -1.00000, SeS + * 1.0, 9*0., -1.00000, SrS + * 1.0, 9*0., -1.00000, YS + * 1.0, 9*0., -1.00000, SnS + * 1.0, 9*0., -1.00000, TeS + * 1.0, 9*0., -1.00000, BaS + * 1.0, 9*0., -1.00000, LaS + * 1.0, 9*0., -1.00000, PbS + * 1.0, 9*0., -1.00000, BiS + * 1.0, 9*0., -1.00000, BeCl + * 1.0, 9*0., -1.00000, BCl + * 1.0, 9*0., -1.00000, MgCl + * 1.0, 9*0., -1.00000, SiCl + * 1.0, 9*0., -1.00000, PCl + * 1.0, 9*0., -1.00000, ScCl + * 1.0, 9*0., -1.00000, MnCl + * 1.0, 9*0., -1.00000, FeCl + * 1.0, 9*0., -1.00000, CuCl + * 1.0, 9*0., -1.00000, ZnCl + * 1.0, 9*0., -1.00000, GaCl + * 1.0, 9*0., -1.00000, GeCl + * 1.0, 9*0., -1.00000, AsCl + * 1.0, 9*0., -1.00000/ SeCl + DATA P09/ + * 1.0, 9*0., -1.00000, BrCl + * 1.0, 9*0., -1.00000, RbCl + * 1.0, 9*0., -1.00000, SrCl + * 1.0, 9*0., -1.00000, YCl + * 1.0, 9*0., -1.00000, AgCl + * 1.0, 9*0., -1.00000, CdCl + * 1.0, 9*0., -1.00000, InCl + * 1.0, 9*0., -1.00000, SnCl + * 1.0, 9*0., -1.00000, SbCl + * 1.0, 9*0., -1.00000, ICl + * 1.0, 9*0., -1.00000, CsCl + * 1.0, 9*0., -1.00000, BaCl + * 1.0, 9*0., -1.00000, YbCl + * 1.0, 9*0., -1.00000, AuCl + * 1.0, 9*0., -1.00000, HgCl + * 1.0, 9*0., -1.00000, TlCl + * 1.0, 9*0., -1.00000, PbCl + * 1.0, 9*0., -1.00000, AlSe + * 1.0, 9*0., -1.00000, SiSe + * 1.0, 9*0., -1.00000, GeSe + * 1.0, 9*0., -1.00000, KBr + * 1.0, 9*0., -1.00000, SiTe + * 1.0, 9*0., -1.00000, GeTe + * 1.0, 9*0., -1.00000/ KI +C +C +C Try to find the input speicies name (SPNAME) in the list (SPLIST) of +C species for which we have equilibrium constant coefficients. Note that +C the index is stored in a new variable J, rather than using the loop +C variable I, because some optimizers don't save the loop variable after +C normal termination of the loop. +C + DO 1 I=1,MSPEC + J=I + IF(SPLIST(J).EQ.SPNAME) GO TO 2 + 1 CONTINUE +C +C Fall through to here, if requested molecule was not in SPLIST. +C Print a warning, but return anyway. +C + WRITE(*,*) 'MOLCON: Don''t have the equilibrium constant for ', + * 'molecule: "', SPNAME, '"' + EQK =1.D20 + PART=1.D0 + RETURN +C +C Calculate independent variable for polynomial expansions. +C Note that the polynomial expansions in Sauval & Tatum (1984) and Irwin +C (1987,1988) are in terms of log10(5040/T), not log10(5039.7475/T), +C even though log10(exp(-D/kT)) = -D/kT/log(10) = -D * log(10)/k / T = +C = -D * 5039.7475/T = -D * Theta. +C + 2 TLIM=MAX(1250.,T) + TH=5040.D0/TLIM + LOGTH=LOG10(TH) +C +C Construct equilibrium constant from polynomial coefficients and +C dissociation constant. A "+1" term at the end would convert from +C pascals (i.e. N/m/m as in Sauval) to dynes/cm/cm. +C +c if (t.lt.1600) logth=log10(5040.0/1600.0) +c if (t.gt.7730) logth=log10(5040.0/7730.0) + EQK=COEF(2,J)+LOGTH*(COEF(3,J)+LOGTH*(COEF(4,J)+ + & LOGTH*(COEF(5,J)+LOGTH*(COEF(6,J)+ + & LOGTH*(COEF(7,J)))))) + & -TH*COEF(1,J) +C & +1.0D0 + EQK =10.D0**EQK +C +C Just for the reference, the relation between partition functions +C and equilibrium constant: +C +C P(A)*P(B)*... N(A)*N(B)*... +C K(AB...) = ------------- = kT-------------- = +C P(AB...) N(AB...) +C +C 2*pi*kT 3/2 M(A)*M(B)*... 3/2 Q(A)*Q(B)*... +C = kT*(-------) * (-------------) * ------------- * exp(-D(AB)/kT) +C h^2 M(AB...) Q(AB...) +C +C where, K - equilibrium constant, Q - partition functions, M - masses +C P - partial pressures, N - number densities, T - temperature, +C D - complete dissociation energy, h - plank constant. Remember +C to use masses in grams (1 amu = 1.660540E-24 g) and energy in +C ergs (1 eV = 1.60219E-12 ergs). Also, k = 1.38065E-16 erg/K, +C h = 6.626076E-27 erg s, and pi = 3.1415926536. +C +C Construct partition function from polynomial coefficients. +C + PART=PCOEF(NPCOEF-1,J) + DO I=NPCOEF-2,1,-1 + PART=LOGTH*PART+PCOEF(I,J) + END DO +C +C Copy ionization potential +C + PION=PCOEF(NPCOEF,J) +C +C Calculate equilibrium constant (EQK) from partition function, dissociation +C constant, and other information passed into subroutine. The constants used +C are: 79.733501 = 1.5*log10(2*pi/h/h) [in cgs units] and +C -15.859914 = alog10(k) [in cgs units]. +C 5039.7475 = alog10(e)*k*(eV/erg) +C +c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(TLIM)-15.859914D0))+ +c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/TLIM +C +C Convert equilibrium constant and partition function from logarithms. +C +c EQK_ST=10.D0**EQK_ST + PART=10.D0**PART +C +C Check if there is relevant data in Paul Barklem's tables +C + CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,D0,BARKLEM) + IF(BARKLEM) THEN +c if(abs(D0-COEF(1,J))/(D0+COEF(1,J)).GT.0.05) THEN +c write(*,*) 'EOS: ',J,SPNAME,D0,COEF(1,J) +c endif +c D0=COEF(1,J) +c EQK =Kp_spln-D0*5039.7475D0/TLIM + EQK =Kp_spln-D0*5040.D0/T + EQK =10.D0**EQK + PART=10.D0**Qm_spln + ENDIF + +c if(spname.eq.'H3O+') then +c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(T)-15.859914D0))+ +cc & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T +c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5040.D0/T +c EQK=10.D0**EQK_ST +c endif +c write(*,'(''cMOLCON:'',F10.1,A9,5G13.6)') T,SPNAME,EQK, +c & PART,BARKLEM +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'C3') write(*,'(a,f10.2,1p6e16.8)') +c & spname,t , eqk, eqk_st, part, TH, LOGTH, TLIM +c if(spname.eq.'H3O+') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'SiS') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8,L)') +c & spname,t , eqk, eqk_st, part,barklem +c if(spname.eq.'CH') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'H-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'OH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6,L)') +c & spname,t , eqk, eqk_st, part,NTOT,QPRD,RATIOM,BARKLEM +c if(spname.eq.'H2') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6)') +c & spname,t , eqk, eqk_st, part,NTOT,Kp_spln,COEF(1,J)*5040.D0/T +c +c Don't use EQK_ST based on partition function - use direct fit to EQK. +c +c EQK=EQK_ST +C +C Done. +C + RETURN + END +C---------------------- Start of Barklem subroutines ------------------------ +C----------------------- End of Berklem subroutines ------------------------ + SUBROUTINE SPL_INIT(X,Y,Y2,U,N) +C +C Computes second derivative approximations for cubic spline interpolation +C + IMPLICIT NONE + INTEGER N + REAL*8 X(N),Y(N),Y2(N),U(N) + INTEGER I + REAL*8 SIG,P,YY1,YY2,YY3 +C +C Natural lower boundary condition +C + Y2(1)=0.D0 + U(1)=0.D0 + DO I=2,N-1 + SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) + P=SIG*Y2(I-1)+2.D0 + Y2(I)=(SIG-1.D0)/P + YY1=Y(I-1) + YY2=Y(I ) + YY3=Y(I+1) + U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ + / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P + END DO +C +C Natural upper boundary condition +C + Y2(N)=0.D0 + DO I=N-1,1,-1 + Y2(I)=Y2(I)*Y2(I+1)+U(I) + END DO +C + RETURN + END + + REAL*8 FUNCTION SPL_INTERP(KLO,KHI,XA,YA,Y2A,N,X) +C +C Performs cubic spline interpolation +C + IMPLICIT NONE + INTEGER KLO,KHI,N + REAL*8 XA(N),YA(N),Y2A(N),X + REAL*8 A,B,H,Y1,Y2 +C + H=XA(KHI)-XA(KLO) + A=(XA(KHI)-X)/H + B=(X-XA(KLO))/H + Y1=YA(KLO) + Y2=YA(KHI) + SPL_INTERP=A*Y1+B*Y2+((A*A-1.D0)*A*Y2A(KLO)+ + + (B*B-1.D0)*B*Y2A(KHI))*(H*H)/6.D0 +C + RETURN + END + + SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) +C +C MODE=1 returns ionization fractions/partition functions +C MODE=2 returns ionization fractions +C MODE=3 returns partition functions +C MODE=4 returns total number of electrons produced +C MODE=5 returns in MAXION(!) the number of ionization stages +C available in XSAHA +C +C ALL OF THE ABOVE IS FOR ALL IONIZATION STAGES UP TO MAXION +C +C Parameters: +C IEL - (input) element atomic number (Hydrogen: 1) +C TT - (input) temperature (Kelvins) +C XNELEC - (input) electron number density (cm^-3) +C XNATOM - (input) particle number density (excluding electrons) (cm^-3) +C MAXION - (input/output) size of the output arrays +C POTI - (output array of MAXION) ionization potential (eV) +C FRCT - (output array of MAXION) results according to MODE +C MODE - (input) see above +C + INTEGER ELESIZ,IONSIZ,IEL + PARAMETER (ELESIZ=100,IONSIZ=6) + DOUBLE PRECISION FFF(IONSIZ),FEXARG,FRCT(MAXION),CF + REAL IP(IONSIZ),PART(IONSIZ),POTLO(IONSIZ),SCALE(4), + * POTI(MAXION),TT + INTEGER LOCZ(ELESIZ+1) + LOGICAL FIRST + + INTEGER SIZ_H ,SIZ_He,SIZ_Li,SIZ_Be,SIZ_B ,SIZ_C ,SIZ_N ,SIZ_O , + 1 SIZ_F ,SIZ_Ne,SIZ_Na,SIZ_Mg,SIZ_Al,SIZ_Si,SIZ_P ,SIZ_S , + 2 SIZ_Cl,SIZ_Ar,SIZ_K ,SIZ_Ca,SIZ_Sc,SIZ_Ti,SIZ_V ,SIZ_Cr, + 3 SIZ_Mn,SIZ_Fe,SIZ_Co,SIZ_Ni,SIZ_Cu,SIZ_Zn,SIZ_Ga,SIZ_Ge, + 4 SIZ_As,SIZ_Se,SIZ_Br,SIZ_Kr,SIZ_Rb,SIZ_Sr,SIZ_Y ,SIZ_Zr, + 5 SIZ_Nb,SIZ_Mo,SIZ_Tc,SIZ_Ru,SIZ_Rh,SIZ_Pd,SIZ_Ag,SIZ_Cd, + 6 SIZ_In,SIZ_Sn,SIZ_Sb,SIZ_Te,SIZ_I ,SIZ_Xe,SIZ_Cs,SIZ_Ba, + 7 SIZ_La,SIZ_Ce,SIZ_Pr,SIZ_Nd,SIZ_Pm,SIZ_Sm,SIZ_Eu,SIZ_Gd, + 8 SIZ_Tb,SIZ_Dy,SIZ_Ho,SIZ_Er,SIZ_Tm,SIZ_Yb,SIZ_Lu,SIZ_Hf, + 9 SIZ_Ta,SIZ_W ,SIZ_Re,SIZ_Os,SIZ_Ir,SIZ_Pt,SIZ_Au,SIZ_Hg, + A SIZ_Tl,SIZ_Pb,SIZ_Bi,SIZ_Po,SIZ_At,SIZ_Rn,SIZ_Fr,SIZ_Ra, + B SIZ_Ac,SIZ_Th,SIZ_Pa,SIZ_U ,SIZ_Np,SIZ_Pu,SIZ_Am,SIZ_Cm, + C SIZ_Bk,SIZ_Cf,SIZ_Es + INTEGER OFF_H ,OFF_He,OFF_Li,OFF_Be,OFF_B ,OFF_C ,OFF_N ,OFF_O , + 1 OFF_F ,OFF_Ne,OFF_Na,OFF_Mg,OFF_Al,OFF_Si,OFF_P ,OFF_S , + 2 OFF_Cl,OFF_Ar,OFF_K ,OFF_Ca,OFF_Sc,OFF_Ti,OFF_V ,OFF_Cr, + 3 OFF_Mn,OFF_Fe,OFF_Co,OFF_Ni,OFF_Cu,OFF_Zn,OFF_Ga,OFF_Ge, + 4 OFF_As,OFF_Se,OFF_Br,OFF_Kr,OFF_Rb,OFF_Sr,OFF_Y ,OFF_Zr, + 5 OFF_Nb,OFF_Mo,OFF_Tc,OFF_Ru,OFF_Rh,OFF_Pd,OFF_Ag,OFF_Cd, + 6 OFF_In,OFF_Sn,OFF_Sb,OFF_Te,OFF_I ,OFF_Xe,OFF_Cs,OFF_Ba, + 7 OFF_La,OFF_Ce,OFF_Pr,OFF_Nd,OFF_Pm,OFF_Sm,OFF_Eu,OFF_Gd, + 8 OFF_Tb,OFF_Dy,OFF_Ho,OFF_Er,OFF_Tm,OFF_Yb,OFF_Lu,OFF_Hf, + 9 OFF_Ta,OFF_W ,OFF_Re,OFF_Os,OFF_Ir,OFF_Pt,OFF_Au,OFF_Hg, + A OFF_Tl,OFF_Pb,OFF_Bi,OFF_Po,OFF_At,OFF_Rn,OFF_Fr,OFF_Ra, + B OFF_Ac,OFF_Th,OFF_Pa,OFF_U ,OFF_Np,OFF_Pu,OFF_Am,OFF_Cm, + C OFF_Bk,OFF_Cf,OFF_Es +C +C In order to add data for another ionization stage to a particular element +C one has to do two things: increase the value of SIZ_ and add the +C data line(s) in the DATA NNN_ +C + PARAMETER (SIZ_H = 2, OFF_H = 1) + INTEGER NNN_H (8*SIZ_H ) + PARAMETER (SIZ_He= 3, OFF_He=OFF_H +SIZ_H ) + INTEGER NNN_He(8*SIZ_He) + PARAMETER (SIZ_Li= 4, OFF_Li=OFF_He+SIZ_He) + INTEGER NNN_Li(8*SIZ_Li) + PARAMETER (SIZ_Be= 4, OFF_Be=OFF_Li+SIZ_Li) + INTEGER NNN_Be(8*SIZ_Be) + PARAMETER (SIZ_B = 4, OFF_B =OFF_Be+SIZ_Be) + INTEGER NNN_B (8*SIZ_B ) + PARAMETER (SIZ_C = 6, OFF_C =OFF_B +SIZ_B ) + INTEGER NNN_C (8*SIZ_C ) + PARAMETER (SIZ_N = 6, OFF_N =OFF_C +SIZ_C ) + INTEGER NNN_N (8*SIZ_N ) + PARAMETER (SIZ_O = 6, OFF_O =OFF_N +SIZ_N ) + INTEGER NNN_O (8*SIZ_O ) + PARAMETER (SIZ_F = 6, OFF_F =OFF_O +SIZ_O ) + INTEGER NNN_F (8*SIZ_F ) + PARAMETER (SIZ_Ne= 6, OFF_Ne=OFF_F +SIZ_F ) + INTEGER NNN_Ne(8*SIZ_Ne) + PARAMETER (SIZ_Na= 6, OFF_Na=OFF_Ne+SIZ_Ne) + INTEGER NNN_Na(8*SIZ_Na) + PARAMETER (SIZ_Mg= 6, OFF_Mg=OFF_Na+SIZ_Na) + INTEGER NNN_Mg(8*SIZ_Mg) + PARAMETER (SIZ_Al= 6, OFF_Al=OFF_Mg+SIZ_Mg) + INTEGER NNN_Al(8*SIZ_Al) + PARAMETER (SIZ_Si= 6, OFF_Si=OFF_Al+SIZ_Al) + INTEGER NNN_Si(8*SIZ_Si) + PARAMETER (SIZ_P = 6, OFF_P =OFF_Si+SIZ_Si) + INTEGER NNN_P (8*SIZ_P ) + PARAMETER (SIZ_S = 6, OFF_S =OFF_P +SIZ_P ) + INTEGER NNN_S (8*SIZ_S ) + PARAMETER (SIZ_Cl= 5, OFF_Cl=OFF_S +SIZ_S ) + INTEGER NNN_Cl(8*SIZ_Cl) + PARAMETER (SIZ_Ar= 5, OFF_Ar=OFF_Cl+SIZ_Cl) + INTEGER NNN_Ar(8*SIZ_Ar) + PARAMETER (SIZ_K = 5, OFF_K =OFF_Ar+SIZ_Ar) + INTEGER NNN_K (8*SIZ_K ) + PARAMETER (SIZ_Ca= 5, OFF_Ca=OFF_K +SIZ_K ) + INTEGER NNN_Ca(8*SIZ_Ca) + PARAMETER (SIZ_Sc= 5, OFF_Sc=OFF_Ca+SIZ_Ca) + INTEGER NNN_Sc(8*SIZ_Sc) + PARAMETER (SIZ_Ti= 5, OFF_Ti=OFF_Sc+SIZ_Sc) + INTEGER NNN_Ti(8*SIZ_Ti) + PARAMETER (SIZ_V = 5, OFF_V =OFF_Ti+SIZ_Ti) + INTEGER NNN_V (8*SIZ_V ) + PARAMETER (SIZ_Cr= 5, OFF_Cr=OFF_V +SIZ_V ) + INTEGER NNN_Cr(8*SIZ_Cr) + PARAMETER (SIZ_Mn= 5, OFF_Mn=OFF_Cr+SIZ_Cr) + INTEGER NNN_Mn(8*SIZ_Mn) + PARAMETER (SIZ_Fe= 5, OFF_Fe=OFF_Mn+SIZ_Mn) + INTEGER NNN_Fe(8*SIZ_Fe) + PARAMETER (SIZ_Co= 5, OFF_Co=OFF_Fe+SIZ_Fe) + INTEGER NNN_Co(8*SIZ_Co) + PARAMETER (SIZ_Ni= 5, OFF_Ni=OFF_Co+SIZ_Co) + INTEGER NNN_Ni(8*SIZ_Ni) + PARAMETER (SIZ_Cu= 3, OFF_Cu=OFF_Ni+SIZ_Ni) + INTEGER NNN_Cu(8*SIZ_Cu) + PARAMETER (SIZ_Zn= 3, OFF_Zn=OFF_Cu+SIZ_Cu) + INTEGER NNN_Zn(8*SIZ_Zn) + PARAMETER (SIZ_Ga= 3, OFF_Ga=OFF_Zn+SIZ_Zn) + INTEGER NNN_Ga(8*SIZ_Ga) + PARAMETER (SIZ_Ge= 3, OFF_Ge=OFF_Ga+SIZ_Ga) + INTEGER NNN_Ge(8*SIZ_Ge) + PARAMETER (SIZ_As= 3, OFF_As=OFF_Ge+SIZ_Ge) + INTEGER NNN_As(8*SIZ_As) + PARAMETER (SIZ_Se= 3, OFF_Se=OFF_As+SIZ_As) + INTEGER NNN_Se(8*SIZ_Se) + PARAMETER (SIZ_Br= 3, OFF_Br=OFF_Se+SIZ_Se) + INTEGER NNN_Br(8*SIZ_Br) + PARAMETER (SIZ_Kr= 3, OFF_Kr=OFF_Br+SIZ_Br) + INTEGER NNN_Kr(8*SIZ_Kr) + PARAMETER (SIZ_Rb= 3, OFF_Rb=OFF_Kr+SIZ_Kr) + INTEGER NNN_Rb(8*SIZ_Rb) + PARAMETER (SIZ_Sr= 3, OFF_Sr=OFF_Rb+SIZ_Rb) + INTEGER NNN_Sr(8*SIZ_Sr) + PARAMETER (SIZ_Y = 3, OFF_Y =OFF_Sr+SIZ_Sr) + INTEGER NNN_Y (8*SIZ_Y ) + PARAMETER (SIZ_Zr= 3, OFF_Zr=OFF_Y +SIZ_Y ) + INTEGER NNN_Zr(8*SIZ_Zr) + PARAMETER (SIZ_Nb= 3, OFF_Nb=OFF_Zr+SIZ_Zr) + INTEGER NNN_Nb(8*SIZ_Nb) + PARAMETER (SIZ_Mo= 3, OFF_Mo=OFF_Nb+SIZ_Nb) + INTEGER NNN_Mo(8*SIZ_Mo) + PARAMETER (SIZ_Tc= 3, OFF_Tc=OFF_Mo+SIZ_Mo) + INTEGER NNN_Tc(8*SIZ_Tc) + PARAMETER (SIZ_Ru= 3, OFF_Ru=OFF_Tc+SIZ_Tc) + INTEGER NNN_Ru(8*SIZ_Ru) + PARAMETER (SIZ_Rh= 3, OFF_Rh=OFF_Ru+SIZ_Ru) + INTEGER NNN_Rh(8*SIZ_Rh) + PARAMETER (SIZ_Pd= 3, OFF_Pd=OFF_Rh+SIZ_Rh) + INTEGER NNN_Pd(8*SIZ_Pd) + PARAMETER (SIZ_Ag= 3, OFF_Ag=OFF_Pd+SIZ_Pd) + INTEGER NNN_Ag(8*SIZ_Ag) + PARAMETER (SIZ_Cd= 3, OFF_Cd=OFF_Ag+SIZ_Ag) + INTEGER NNN_Cd(8*SIZ_Cd) + PARAMETER (SIZ_In= 3, OFF_In=OFF_Cd+SIZ_Cd) + INTEGER NNN_In(8*SIZ_In) + PARAMETER (SIZ_Sn= 3, OFF_Sn=OFF_In+SIZ_In) + INTEGER NNN_Sn(8*SIZ_Sn) + PARAMETER (SIZ_Sb= 3, OFF_Sb=OFF_Sn+SIZ_Sn) + INTEGER NNN_Sb(8*SIZ_Sb) + PARAMETER (SIZ_Te= 3, OFF_Te=OFF_Sb+SIZ_Sb) + INTEGER NNN_Te(8*SIZ_Te) + PARAMETER (SIZ_I = 3, OFF_I =OFF_Te+SIZ_Te) + INTEGER NNN_I (8*SIZ_I ) + PARAMETER (SIZ_Xe= 3, OFF_Xe=OFF_I +SIZ_I ) + INTEGER NNN_Xe(8*SIZ_Xe) + PARAMETER (SIZ_Cs= 3, OFF_Cs=OFF_Xe+SIZ_Xe) + INTEGER NNN_Cs(8*SIZ_Cs) + PARAMETER (SIZ_Ba= 3, OFF_Ba=OFF_Cs+SIZ_Cs) + INTEGER NNN_Ba(8*SIZ_Ba) + PARAMETER (SIZ_La= 3, OFF_La=OFF_Ba+SIZ_Ba) + INTEGER NNN_La(8*SIZ_La) + PARAMETER (SIZ_Ce= 4, OFF_Ce=OFF_La+SIZ_La) + INTEGER NNN_Ce(8*SIZ_Ce) + PARAMETER (SIZ_Pr= 4, OFF_Pr=OFF_Ce+SIZ_Ce) + INTEGER NNN_Pr(8*SIZ_Pr) + PARAMETER (SIZ_Nd= 4, OFF_Nd=OFF_Pr+SIZ_Pr) + INTEGER NNN_Nd(8*SIZ_Nd) + PARAMETER (SIZ_Pm= 3, OFF_Pm=OFF_Nd+SIZ_Nd) + INTEGER NNN_Pm(8*SIZ_Pm) + PARAMETER (SIZ_Sm= 3, OFF_Sm=OFF_Pm+SIZ_Pm) + INTEGER NNN_Sm(8*SIZ_Sm) + PARAMETER (SIZ_Eu= 4, OFF_Eu=OFF_Sm+SIZ_Sm) + INTEGER NNN_Eu(8*SIZ_Eu) + PARAMETER (SIZ_Gd= 3, OFF_Gd=OFF_Eu+SIZ_Eu) + INTEGER NNN_Gd(8*SIZ_Gd) + PARAMETER (SIZ_Tb= 3, OFF_Tb=OFF_Gd+SIZ_Gd) + INTEGER NNN_Tb(8*SIZ_Tb) + PARAMETER (SIZ_Dy= 3, OFF_Dy=OFF_Tb+SIZ_Tb) + INTEGER NNN_Dy(8*SIZ_Dy) + PARAMETER (SIZ_Ho= 3, OFF_Ho=OFF_Dy+SIZ_Dy) + INTEGER NNN_Ho(8*SIZ_Ho) + PARAMETER (SIZ_Er= 3, OFF_Er=OFF_Ho+SIZ_Ho) + INTEGER NNN_Er(8*SIZ_Er) + PARAMETER (SIZ_Tm= 3, OFF_Tm=OFF_Er+SIZ_Er) + INTEGER NNN_Tm(8*SIZ_Tm) + PARAMETER (SIZ_Yb= 3, OFF_Yb=OFF_Tm+SIZ_Tm) + INTEGER NNN_Yb(8*SIZ_Yb) + PARAMETER (SIZ_Lu= 3, OFF_Lu=OFF_Yb+SIZ_Yb) + INTEGER NNN_Lu(8*SIZ_Lu) + PARAMETER (SIZ_Hf= 3, OFF_Hf=OFF_Lu+SIZ_Lu) + INTEGER NNN_Hf(8*SIZ_Hf) + PARAMETER (SIZ_Ta= 3, OFF_Ta=OFF_Hf+SIZ_Hf) + INTEGER NNN_Ta(8*SIZ_Ta) + PARAMETER (SIZ_W = 3, OFF_W =OFF_Ta+SIZ_Ta) + INTEGER NNN_W (8*SIZ_W ) + PARAMETER (SIZ_Re= 3, OFF_Re=OFF_W +SIZ_W ) + INTEGER NNN_Re(8*SIZ_Re) + PARAMETER (SIZ_Os= 3, OFF_Os=OFF_Re+SIZ_Re) + INTEGER NNN_Os(8*SIZ_Os) + PARAMETER (SIZ_Ir= 3, OFF_Ir=OFF_Os+SIZ_Os) + INTEGER NNN_Ir(8*SIZ_Ir) + PARAMETER (SIZ_Pt= 3, OFF_Pt=OFF_Ir+SIZ_Ir) + INTEGER NNN_Pt(8*SIZ_Pt) + PARAMETER (SIZ_Au= 3, OFF_Au=OFF_Pt+SIZ_Pt) + INTEGER NNN_Au(8*SIZ_Au) + PARAMETER (SIZ_Hg= 3, OFF_Hg=OFF_Au+SIZ_Au) + INTEGER NNN_Hg(8*SIZ_Hg) + PARAMETER (SIZ_Tl= 3, OFF_Tl=OFF_Hg+SIZ_Hg) + INTEGER NNN_Tl(8*SIZ_Tl) + PARAMETER (SIZ_Pb= 3, OFF_Pb=OFF_Tl+SIZ_Tl) + INTEGER NNN_Pb(8*SIZ_Pb) + PARAMETER (SIZ_Bi= 3, OFF_Bi=OFF_Pb+SIZ_Pb) + INTEGER NNN_Bi(8*SIZ_Bi) + PARAMETER (SIZ_Po= 3, OFF_Po=OFF_Bi+SIZ_Bi) + INTEGER NNN_Po(8*SIZ_Po) + PARAMETER (SIZ_At= 3, OFF_At=OFF_Po+SIZ_Po) + INTEGER NNN_At(8*SIZ_At) + PARAMETER (SIZ_Rn= 3, OFF_Rn=OFF_At+SIZ_At) + INTEGER NNN_Rn(8*SIZ_Rn) + PARAMETER (SIZ_Fr= 3, OFF_Fr=OFF_Rn+SIZ_Rn) + INTEGER NNN_Fr(8*SIZ_Fr) + PARAMETER (SIZ_Ra= 3, OFF_Ra=OFF_Fr+SIZ_Fr) + INTEGER NNN_Ra(8*SIZ_Ra) + PARAMETER (SIZ_Ac= 3, OFF_Ac=OFF_Ra+SIZ_Ra) + INTEGER NNN_Ac(8*SIZ_Ac) + PARAMETER (SIZ_Th= 3, OFF_Th=OFF_Ac+SIZ_Ac) + INTEGER NNN_Th(8*SIZ_Th) + PARAMETER (SIZ_Pa= 3, OFF_Pa=OFF_Th+SIZ_Th) + INTEGER NNN_Pa(8*SIZ_Pa) + PARAMETER (SIZ_U = 3, OFF_U =OFF_Pa+SIZ_Pa) + INTEGER NNN_U (8*SIZ_U ) + PARAMETER (SIZ_Np= 3, OFF_Np=OFF_U +SIZ_U ) + INTEGER NNN_Np(8*SIZ_Np) + PARAMETER (SIZ_Pu= 3, OFF_Pu=OFF_Np+SIZ_Np) + INTEGER NNN_Pu(8*SIZ_Pu) + PARAMETER (SIZ_Am= 3, OFF_Am=OFF_Pu+SIZ_Pu) + INTEGER NNN_Am(8*SIZ_Am) + PARAMETER (SIZ_Cm= 3, OFF_Cm=OFF_Am+SIZ_Am) + INTEGER NNN_Cm(8*SIZ_Cm) + PARAMETER (SIZ_Bk= 3, OFF_Bk=OFF_Cm+SIZ_Cm) + INTEGER NNN_Bk(8*SIZ_Bk) + PARAMETER (SIZ_Cf= 3, OFF_Cf=OFF_Bk+SIZ_Bk) + INTEGER NNN_Cf(8*SIZ_Cf) + PARAMETER (SIZ_Es= 3, OFF_Es=OFF_Cf+SIZ_Cf) + INTEGER NNN_Es(8*SIZ_Es) + + PARAMETER (NTABLE=OFF_Es+SIZ_Es-1) + INTEGER NNNPFN(8,NTABLE) + + EQUIVALENCE (NNNPFN(1,OFF_H ),NNN_H (1)) + EQUIVALENCE (NNNPFN(1,OFF_He),NNN_He(1)) + EQUIVALENCE (NNNPFN(1,OFF_Li),NNN_Li(1)) + EQUIVALENCE (NNNPFN(1,OFF_Be),NNN_Be(1)) + EQUIVALENCE (NNNPFN(1,OFF_B ),NNN_B (1)) + EQUIVALENCE (NNNPFN(1,OFF_C ),NNN_C (1)) + EQUIVALENCE (NNNPFN(1,OFF_N ),NNN_N (1)) + EQUIVALENCE (NNNPFN(1,OFF_O ),NNN_O (1)) + EQUIVALENCE (NNNPFN(1,OFF_F ),NNN_F (1)) + EQUIVALENCE (NNNPFN(1,OFF_Ne),NNN_Ne(1)) + EQUIVALENCE (NNNPFN(1,OFF_Na),NNN_Na(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mg),NNN_Mg(1)) + EQUIVALENCE (NNNPFN(1,OFF_Al),NNN_Al(1)) + EQUIVALENCE (NNNPFN(1,OFF_Si),NNN_Si(1)) + EQUIVALENCE (NNNPFN(1,OFF_P ),NNN_P (1)) + EQUIVALENCE (NNNPFN(1,OFF_S ),NNN_S (1)) + EQUIVALENCE (NNNPFN(1,OFF_Cl),NNN_Cl(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ar),NNN_Ar(1)) + EQUIVALENCE (NNNPFN(1,OFF_K ),NNN_K (1)) + EQUIVALENCE (NNNPFN(1,OFF_Ca),NNN_Ca(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sc),NNN_Sc(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ti),NNN_Ti(1)) + EQUIVALENCE (NNNPFN(1,OFF_V ),NNN_V (1)) + EQUIVALENCE (NNNPFN(1,OFF_Cr),NNN_Cr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mn),NNN_Mn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Fe),NNN_Fe(1)) + EQUIVALENCE (NNNPFN(1,OFF_Co),NNN_Co(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ni),NNN_Ni(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cu),NNN_Cu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Zn),NNN_Zn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ga),NNN_Ga(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ge),NNN_Ge(1)) + EQUIVALENCE (NNNPFN(1,OFF_As),NNN_As(1)) + EQUIVALENCE (NNNPFN(1,OFF_Se),NNN_Se(1)) + EQUIVALENCE (NNNPFN(1,OFF_Br),NNN_Br(1)) + EQUIVALENCE (NNNPFN(1,OFF_Kr),NNN_Kr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rb),NNN_Rb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sr),NNN_Sr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Y ),NNN_Y (1)) + EQUIVALENCE (NNNPFN(1,OFF_Zr),NNN_Zr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Nb),NNN_Nb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mo),NNN_Mo(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tc),NNN_Tc(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ru),NNN_Ru(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rh),NNN_Rh(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pd),NNN_Pd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ag),NNN_Ag(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cd),NNN_Cd(1)) + EQUIVALENCE (NNNPFN(1,OFF_In),NNN_In(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sn),NNN_Sn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sb),NNN_Sb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Te),NNN_Te(1)) + EQUIVALENCE (NNNPFN(1,OFF_I ),NNN_I (1)) + EQUIVALENCE (NNNPFN(1,OFF_Xe),NNN_Xe(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cs),NNN_Cs(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ba),NNN_Ba(1)) + EQUIVALENCE (NNNPFN(1,OFF_La),NNN_La(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ce),NNN_Ce(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pr),NNN_Pr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Nd),NNN_Nd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pm),NNN_Pm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sm),NNN_Sm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Eu),NNN_Eu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Gd),NNN_Gd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tb),NNN_Tb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Dy),NNN_Dy(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ho),NNN_Ho(1)) + EQUIVALENCE (NNNPFN(1,OFF_Er),NNN_Er(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tm),NNN_Tm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Yb),NNN_Yb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Lu),NNN_Lu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Hf),NNN_Hf(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ta),NNN_Ta(1)) + EQUIVALENCE (NNNPFN(1,OFF_W ),NNN_W (1)) + EQUIVALENCE (NNNPFN(1,OFF_Re),NNN_Re(1)) + EQUIVALENCE (NNNPFN(1,OFF_Os),NNN_Os(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ir),NNN_Ir(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pt),NNN_Pt(1)) + EQUIVALENCE (NNNPFN(1,OFF_Au),NNN_Au(1)) + EQUIVALENCE (NNNPFN(1,OFF_Hg),NNN_Hg(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tl),NNN_Tl(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pb),NNN_Pb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Bi),NNN_Bi(1)) + EQUIVALENCE (NNNPFN(1,OFF_Po),NNN_Po(1)) + EQUIVALENCE (NNNPFN(1,OFF_At),NNN_At(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rn),NNN_Rn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Fr),NNN_Fr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ra),NNN_Ra(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ac),NNN_Ac(1)) + EQUIVALENCE (NNNPFN(1,OFF_Th),NNN_Th(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pa),NNN_Pa(1)) + EQUIVALENCE (NNNPFN(1,OFF_U ),NNN_U (1)) + EQUIVALENCE (NNNPFN(1,OFF_Np),NNN_Np(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pu),NNN_Pu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Am),NNN_Am(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cm),NNN_Cm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Bk),NNN_Bk(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cf),NNN_Cf(1)) + EQUIVALENCE (NNNPFN(1,OFF_Es),NNN_Es(1)) + SAVE NNNPFN,LOCZ,SCALE,FIRST,FFF +C ( 1)( 2) ( 3)( 4) ( 5)( 6) ( 7)( 8) ( 9)(10) ( IP ) G Ion REF + DATA NNN_H/ + 1 200020001,200020011,201620881,231228281,378953411, 1359502, 1,00,D+F H 1 + 2 100010001,100010001,100010001,100010001,100010001, 1359500, 1,01/G H 2 + DATA NNN_He/ + 1 100010001,100010011,102111241,145022061,363059451, 2458104, 2,00,D+F He 1 + 2 200020001,200020071,208524971,382669341,128222452, 5440302, 2,01,D+F He 2 + 3 100010001,100010001,100010001,100010001,100010001, 5440300, 2,02/G He 3 + DATA NNN_Li/ + 1 200020011,201220481,212922881,258731081,394251691, 538901, 3,00,D+F Li 1 + 2 100010001,100010201,126225521, 67216512,351165562, 7561907, 3,01,D+F Li 2 + 3 200020001,200020211,227936571, 69610342,137217102,12241800, 3,02,D+F Li 3 + 4 100010001,100010001,100010001,100010001,100010001,12241800, 3,03/G Li 4 + DATA NNN_Be/ + 1 100010051,104311441,131615641,190623681,298037691, 931900, 4,00,AEL Be 1 + 2 200120231,211422771,249627631,309034911,398545051, 1820600, 4,01,AEL Be 2 + 3 100010001,100010201,126225521, 67216512,351165562,15385000, 4,02,AEL Be 3 + 4 200020001,200020011,201220661,223426161,332644691,21765700, 4,03/AEL Be 4 + DATA NNN_B/ + 1 600060001,600560281,608761991,637466191,693973361, 829500, 5,00,AEL B 1 + 2 100310831,132016901,214226411,315736741,419147071, 2514900, 5,01,AEL B 2 + 3 200721061,233526401,297533311,369040481,440747651, 3792000, 5,02,AEL B 3 + 4 100010001,100010001,100010001,100010001,100010001,25929800, 5,03/G B 4 + DATA NNN_C/ + 1 893292271, 96110042,105311262,126315202,196126432, 1125508, 6,00,D+F C 1 + 2 595060251,620865751,713280191, 95712292,167623542, 2437501, 6,01,D+F C 2 + 3 105513201,180324851,341851341, 88416332,296550722, 4787101, 6,02,D+F C 3 + 4 204922771,262630421,350941931,494556971,644872001, 6447600, 6,03,D+F C 4 + 5 100010001,100010001,100010001,100010001,100010001,39207700, 6,04,G C 5 + 6 200020001,200020001,200020001,200020001,200020001,48998100, 6,05/G C 6 + DATA NNN_N/ + 1 403141851,457051681,594071181, 92913362,203331152, 1452915, 7,00,D+F N 1 + 2 919899541,107211512,124914302,182526232,403762662, 2959202, 7,01,D+F N 2 + 3 596862721,684177081, 88110342,128317062,239334312, 4742501, 7,02,D+F N 3 + 4 112816481,240733751,462068491,116419932,283736822, 7744900, 7,03,D+F N 4 + 5 210124681,293634211,391145791,539862151,703178471, 9786200, 7,04,D+F N 5 + 6 100010001,100010001,100010001,100010001,100010001,55205700, 7,05/G N 6 + DATA NNN_O/ + 1 874789691,924795711, 99410492,115213492,169022242, 1361307, 8,00,D+F O 1 + 2 424151091,622874781, 91312832,221842502, 79914013, 3510711, 8,01,D+F O 2 + 3 95610702,118113032,149619922,329761642,101914173, 5488500, 8,02,D+F O 3 + 4 603567171,775391141,106612482,143716252,181420032, 7739300, 8,03,D+F O 4 + 5 124420321,306943181,606281181,101712232,142916342,11387300, 8,04,D+F O 5 + 6 215026541,323137551,421546491,508255151,594863811,13807900, 8,05/AEL O 6 + DATA NNN_F/ + 1 575958511,589859231,595860671,636470031,815199581, 1741802, 9,00,D+F F 1 + 2 900296401,102610802,113912542,152921152,318348952, 3498003, 9,01,D+F F 2 + 3 469162651,791295541,121419552,402686872,154822203, 6264500, 9,02,D+F F 3 + 4 99511422,129214572,170523002,320140922,498458762, 8713900, 9,03,D+F F 4 + 5 615472711, 87710602,127215002,172919582,218624152,11421300, 9,04,D+F F 5 + 6 135324181,377252001,661580261, 94410852,122613672,15711700, 9,05/AEL F 6 + DATA NNN_Ne/ + 1 100010001,100010051,105313051,210239461, 74013022, 2155808,10,00,D+F Ne 1 + 2 580158751,591759741,642687101,159332652, 64111533, 4106907,10,01,D+F Ne 2 + 3 93510272,110411662,127116062,257647882, 75110223, 6350000,10,02,D+F Ne 3 + 4 529774371, 94611322,135816202,188221442,240626682, 9701900,10,03,D+F Ne 4 + 5 103312152,140616092,181320182,222224262,263128352,12630000,10,04,AEL Ne 5 + 6 629178711, 98311802,136715512,173619202,210422892,15790900,10,05/AEL Ne 6 + DATA NNN_Na/ + 1 200020001,200320211,207322131,253031421,417657451, 513802,11,00,D+F Na 1 + 2 100010001,100010161,119621261, 50711872,246445382, 4728901,11,01,D+F Na 2 + 3 580158751,591860351, 71813142,321968812,106014333, 7165000,11,02,D+F Na 3 + 4 96910772,116012242,130714232,153916552,177118872, 9888000,11,03,D+F Na 4 + 5 601386081,108812932,148916832,187820722,226624612,13836900,11,04,AEL Na 5 + 6 105712442,144616652,189221182,234425702,279630222,17209000,11,05/AEL Na 6 + DATA NNN_Mg/ + 1 100010011,101410621,118414581,204831781,509479731, 764404,12,00,D+F Mg 1 + 2 200120051,202921001,226926901,368457091, 92814872, 1503101,12,01,D+F Mg 2 + 3 100010001,100110611,177455431,176546012, 99718753, 8011905,12,02,D+F Mg 3 + 4 579758751,591459501,600560591,611461681,622362781,10928900,12,03,AEL Mg 4 + 5 100611232,120612752,134214102,147815462,161416822,14122900,12,04,AEL Mg 5 + 6 674896701,121814462,167018942,211723412,256527892,18648900,12,05/AEL Mg 6 + DATA NNN_Al/ + 1 558857701,583558761,593260591,635969541,796790971, 598400,13,00,D+F Al 1 + 2 100310211,110313021,172828201, 55311252,215637942, 1882203,13,01,D+F Al 2 + 3 200320201,208622331,250530971,410251081,611571211, 2844000,13,02,D+F Al 3 + 4 100010001,100210881,207436531,523168101,838999681,11996000,13,03,D+F Al 4 + 5 577758651,591259631,604461351,622563161,640764981,15377000,13,04,AEL Al 5 + 6 103511582,124713242,140014772,155316292,170517812,19042000,13,05/AEL Al 6 + DATA NNN_Si/ + 1 825189211, 95210052,106211532,134317202,237934082, 814913,14,00,D+F Si 1 + 2 563057761,588160311,631768671,791097651,127817282, 1634000,14,01,D+F Si 2 + 3 101110771,126716471,232438081, 71914052,262045302, 3346001,14,02,D+F Si 3 + 4 200720521,217224081,284439171,551370951, 86810262, 4513000,14,03,D+F Si 4 + 5 100010001,100210881,207436531,523168101,838999681,16672900,14,04,FAK Si 5 + 6 575458521,591459851,610063201,672674071,843698661,20510900,14,05/AEL Si 6 + DATA NNN_P/ + 1 402643441,496757481,658274401,833492941,103511532, 1048300,15,00,AEL P 1 + 2 874497931,106011282,119812802,138415142,164717802, 1972000,15,01,AEL P 2 + 3 564058061,604164611,709579551, 90410172,112912422, 3015500,15,02,AEL P 3 + 4 100811411,149720221,280936121,441552181,602168241, 5135400,15,03,AEL P 4 + 5 200420781,227025361,281430911,336936471,392542021, 6500700,15,04,AEL P 5 + 6 100010001,100010001,100010001,100010001,100010001,22041300,15,05/G P 6 + DATA NNN_S/ + 1 822887891,930697831,102610932,121614492,185124742, 1035708,16,00,D+F S 1 + 2 443056011,694982961, 96911522,144218572,227326892, 2339900,16,01,D+F S 2 + 3 91610392,113512242,136416942,233429882,364242962, 3500000,16,02,D+F S 3 + 4 560058861,633871081, 82410062,123314602,168619132, 4728900,16,03,D+F S 4 + 5 104512901,177025421,375163021,122420462,286036742, 7250000,16,04,D+F S 5 + 6 202321571,241428261,358355061, 78310152,124814802, 8802800,16,05/D+F S 6 + DATA NNN_Cl/ + 1 538155931,571657911,598067191, 89013782,227737172, 1300916,17,00,D+F Cl 1 + 2 873396771,104411072,118513532,175525872,406763932, 2379903,17,01,D+F Cl 2 + 3 506569571, 87610522,134421682,439092662,182132573, 3990006,17,02,D+F Cl 3 + 4 95110872,120013232,154921252,345149322,641378942, 5350000,17,03,D+F Cl 4 + 5 558960371,677779341, 95311692,138816082,182720472, 6780000,17,04/D+F Cl 5 + DATA NNN_Ar/ + 1 100010001,100010051,106913911,240147261, 90716112, 1575411,18,00,D+F Ar 1 + 2 550256831,578158781,636585461,151530162, 58010303, 2762007,18,01,D+F Ar 2 + 3 92110362,112412002,133216772,254443722, 76512833, 4090003,18,02,D+F Ar 3 + 4 582082081,103112292,149920212,309750502,720793642, 5978900,18,03,D+F Ar 4 + 5 97111072,123213982,172625622,463976582,106413633, 7500000,18,04/D+F Ar 5 + DATA NNN_K/ + 1 200020011,200720361,211923291,280137141,525575741, 433803,19,00,D+F K 1 + 2 100010001,100110341,135929551, 79119282,405274892, 3180905,19,01,D+F K 2 + 3 554657081,581260301, 73012702,285363872,129023363, 4600005,19,02,D+F K 3 + 4 96010862,118413212,180836632, 90321023,416863253, 6090000,19,03,D+F K 4 + 5 657793361,119515082,195826322,352944302,533162332, 8259900,19,04/D+F K 5 + DATA NNN_Ca/ + 1 100110061,104311741,145919971,294345051, 69010322, 611003,20,00,D+F Ca 1 + 2 205822781,279234761,427553061,688994901,136319772, 1186701,20,01,D+F Ca 2 + 3 100010001,100510821,168744821,130232522, 69012813, 5121003,20,02,D+F Ca 3 + 4 555157161,585662471, 82816862, 42510013,168423663, 6700000,20,03,D+F Ca 4 + 5 99411262,123814062,182930402,484766392, 84310223, 8438900,20,04/D+F Ca 5 + DATA NNN_Sc/ + 1 924696691,105212282,151219062,240530032,368944512, 653900,21,00,AEL Sc 1 + 2 190424662,297634542,391743752,482952832,573761912, 1280000,21,01,AEL Sc 2 + 3 976799291,101110322,105810882,111911502,118112122, 2475000,21,02,AEL Sc 3 + 4 100010001,100510821,168744821,130232522, 69012813, 7390000,21,03,FAK Sc 4 + 5 555157161,585662471, 82816862, 42510013,168423663, 9200000,21,04/FAK Sc 5 + DATA NNN_Ti/ + 1 181021172,260333222,430155582,710089242,110213293, 681900,22,00,D+F Ti 1 + 2 474659872,721284672, 98211413,134515623,177919963, 1356900,22,01,D+F Ti 2 + 3 228327012,308134272,381143862,534563472,734983512, 2747000,22,02,D+F Ti 3 + 4 971498311, 99210032,102610572,108711172,114711782, 4324000,22,03,D+F Ti 4 + 5 100010001,100510821,168744821,130232522, 69012813, 9980000,22,04/FAK Ti 5 + DATA NNN_V/ + 1 272835172,425851532,632278322, 97212013,146817723, 674000,23,00,AEL V 1 + 2 373954132,743597002,121414713,173920143,229225713, 1464900,23,01,AEL V 2 + 3 323142642,519660272,679975352,824789522, 96610363, 2930900,23,02,AEL V 3 + 4 248329302,324234952,373439752,421744582,469949412, 4800000,23,03,AEL V 4 + 5 970698231,990699881,100710152,102410322,104010482, 6500000,23,04/AEL V 5 + DATA NNN_Cr/ + 1 717277611, 92911652,152620872,295141952,550468122, 676400,24,00,D+F Cr 1 + 2 71611552,205635512,558281952,115315823,205625293, 1649000,24,01,D+F Cr 2 + 3 280639822,538369722, 87610823,129115003,170919183, 3095000,24,02,D+F Cr 3 + 4 377150952,616070292,791788382, 97610683,116012523, 5000000,24,03,D+F Cr 4 + 5 264730962,341436462,394042872,463549832,533056782, 7300000,24,04/D+F Cr 5 + DATA NNN_Mn/ + 1 600060321,629270891, 86911302,151020222,267534752, 743100,25,00,AEL Mn 1 + 2 739594821,139921212,309342852,567372412, 97112553, 1563600,25,01,AEL Mn 2 + 3 98417472,265535782,454754842,641973532,828792212, 3369000,25,02,AEL Mn 3 + 4 328847052,586668342,771785912, 94710343,112112093, 5300000,25,03,AEL Mn 4 + 5 422055132,636770792,779285062,921999322,106411363, 7600000,25,04/AEL Mn 5 + DATA NNN_Fe/ +C 1 197023222,274433302,416753952,723799822,139419053, 787038,26,00,D+F Fe 1 + 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). + 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2! Kurucz +c 2 409453722,686687452,110213823,174322233,286437043, 1617902,26,01,D+F Fe 2 +c 3 262136422,501167232, 87911303,138916483,190721673, 3064300,26,02,D+F Fe 3 + 3 262136422,501167232, 87911303,138916483,190721673, 3065200,26,02,D+F Fe 3 ! Kurucz + 4 98723522,420363072, 87011423,145117913,215925463, 5700000,26,03,AEL Fe 4 + 5 388854482,666275742,846693572,102511143,120312923, 7900000,26,04/D+F Fe 5 + DATA NNN_Co/ +c 1 199427202,335740022,474957182,708090462,118315403, 786000,27,00,D+F Co 1 + 1 199427202,335740022,474957182,708090462,118315403, 788100,27,00,D+F Co 1 + 2 279739202,490858232,684582472,104713233,159818733, 1704900,27,01,D+F Co 2 + 3 279836622,461857562,720693022,124915873,192522633, 3349000,27,02,D+F Co 3 + 4 262136422,501167232, 87911303,138916483,190821673, 5300000,27,03,FAK Co 4 + 5 98723522,420363072, 87011423,145117913,215925463, 8300000,27,04/FAK Co 5 + DATA NNN_Ni/ +c 1 227027622,306233052,356839222,446052912,652382292, 763314,28,00,D+F Ni 1 + 1 227027622,306233052,356839222,446052912,652382292, 763996,28,00,D+F Ni 1 + 2 108416342,222428472,353944332,577378932,110314303, 1814900,28,01,D+F Ni 2 + 3 198724282,293236452,468362702, 86511123,136016073, 3516000,28,02,D+F Ni 3 + 4 279836622,461857562,720693022,124915873,192522633, 5600000,28,03,FAK Ni 4 + 5 262136422,501167232, 87911303,138916483,190721673, 7900000,28,04/FAK Ni 5 + DATA NNN_Cu/ + 1 201620781,231026761,314737361,450555381,692386911, 772301,29,00,D+F Cu 1 + 2 109415761,247938311, 58910042,190937022, 68311693, 2028903,29,01,D+F Cu 2 + 3 897195961,107212972,165021182,260230862,356940532, 3682900,29,02/D+F Cu 3 + DATA NNN_Zn/ + 1 100010001,100410231,108712611,167124841,388460411, 939102,30,00,D+F Zn 1 + 2 200020021,201620761,223726341,351352061, 80812472, 1796001,30,01,D+F Zn 2 + 3 100610471,122617301,300566361,149924112,332342352, 3970000,30,02/D+F Zn 3 + DATA NNN_Ga/ + 1 403245601,493151431,529654331,559358091,611065171, 600000,31,00,AEL Ga 1 + 2 99710051,104511541,135016501,208226431,321837921, 2050900,31,01,AEL Ga 2 + 3 199820071,204521391,229124761,266028451,302932131, 3070000,31,02/AEL Ga 3 + DATA NNN_Ge/ + 1 502665261,755183501,901496201,102410942,117912812, 787900,32,00,AEL Ge 1 + 2 422848161,512153401,557458941,636270361,794489061, 1593000,32,01,AEL Ge 2 + 3 100010261,114613921,175221251,249828711,324436181, 3421000,32,02/AEL Ge 3 + DATA NNN_As/ + 1 403143241,491856701,649173781,840396751,113013392, 981000,33,00,AEL As 1 + 2 593676641,884697521,105911572,129515012,180322212, 1858700,33,01,AEL As 2 + 3 484470541, 91510972,125614082,157017612,199722912, 2829900,33,02/AEL As 3 + DATA NNN_Se/ + 1 630172361,799686381,919797221,102810942,117712832, 975000,34,00,AEL Se 1 + 2 438055511,691582151, 94510732,121413672,152016732, 2150000,34,01,AEL Se 2 + 3 651982921, 94610382,113212492,139515462,169718482, 3200000,34,02/AEL Se 3 + DATA NNN_Br/ + 1 437347431,498951671,538559501, 74710812,169126672, 1183910,35,00,D+F Br 1 + 2 705183611, 93510092,111614162,222932532,427652992, 2160000,35,01,D+F Br 2 + 3 510869921, 87410312,123116552,236530712,377744832, 3590000,35,02/D+F Br 3 + DATA NNN_Kr/ + 1 100010001,100010051,105012781,198535971, 65911422, 1399507,36,00,D+F Kr 1 + 2 461049811,522254261,609088131,168935052, 68612253, 2455908,36,01,D+F Kr 2 + 3 759990901,101911142,129017782,302856642, 99414333, 3690000,36,02/D+F Kr 3 + DATA NNN_Rb/ + 1 200020011,200720361,211523021,269434141,459163351, 417502,37,00,D+F Rb 1 + 2 100010001,100110321,129524961, 61014202,291753192, 2750004,37,01,D+F Rb 2 + 3 473650891,533156051, 66810932,232950852, 99915303, 4000000,37,02/D+F Rb 3 + DATA NNN_Sr/ + 1 100110041,104111741,146019721,281941411,607785251, 569202,38,00,D+F Sr 1 + 2 202621931,255331271,384347931,624085761,122417632, 1102600,38,01,D+F Sr 2 + 3 100010001,100110321,129524961, 61014202,291753192, 4300000,38,02/FAK Sr 3 + DATA NNN_Y/ +c 1 791587851,100012192,155119942,254031782,389946932, 637900,39,00,AEL Y 1 + 1 791587851,100012192,155119942,254031782,389946932, 621710,39,00,AEL Y 1 ! From Kurucz + 2 118217102,220827002,319036792,416646512,513256072, 1223000,39,01,AEL Y 2 + 3 92510012,104710862,112311612,120212472,132814282, 2050000,39,02/AEL Y 3 + DATA NNN_Zr/ + 1 141320802,291439702,531170262, 92712273,162521053, 663400,40,00,D+F Zr 1 ! Ion. potential from NIST P.A. Hackett, M.R. Humphries, S.A. Mitchell, and D.M. Rayner, J. Chem. Phys. 85, 3194-3197 (1986) + 2 354454352,724689652,107212643,148517093,193321573, 1312900,40,01,D+F Zr 2 + 3 209727032,324537052,415446282,510255752,604965222, 2298000,40,02/D+F Zr 3 + DATA NNN_Nb/ + 1 256636022,465759302,749693962,116514243,171520333, 687900,41,00,AEL Nb 1 +c 1 256636022,465759302,749693962,116514243,171520333, 675890,41,00,AEL Nb 1 ! From Kurucz + 2 335157222, 84511463,147718363,221826083,299933893, 1431900,41,01,AEL Nb 2 + 3 223725352,280830972,340937362,406844002,473150632, 2503900,41,02/AEL Nb 3 + DATA NNN_Mo/ +c 1 703972941, 82610822,154822682,327244912,571469372, 709900,42,00,D+F Mo 1 + 1 703972941, 82610822,154822682,327244912,571469372, 709250,42,00,D+F Mo 1 ! From Kurucz + 2 69113342,270146932, 71810043,131916543,200323603, 1614900,42,01,NPk Mo 2 ! PFs are calculated using energy levels from Nilsson & Pickering, 2003, Phys. Scr., 67, 223 + 3 267645462,669890262,115514323,173620673,242528083, 2714900,42,02/AEL Mo 3 + DATA NNN_Tc/ + 1 90113722,190525812,348647032,631684102,110714373, 728000,43,00,Pal Tc 1 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + 2 132521482,335250142, 72110033,135517843,229929083, 1525900,43,01,Pal Tc 2 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + 3 80117462,174618952,189518952,189518952,189518952, 3000000,43,02/Pal Tc 3 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + DATA NNN_Ru/ + 1 176824122,318941082,515263202,761790472,106112303, 736400,44,00,AEL Ru 1 + 2 221934642,501968372, 88911173,136316243,189221613, 1675900,44,01,AEL Ru 2 + 3 210622722,241025422,267928262,297731272,327834282, 2846000,44,02/AEL Ru 3 + DATA NNN_Rh/ + 1 148520202,255230902,364942462,489656082,638872352, 746000,45,00,AEL Rh 1 + 2 153421292,288137912,484660322,720187062,101011483, 1807000,45,01,AEL Rh 2 + 3 254537212,492362292,770592182,107312243,137615273, 3104900,45,02/AEL Rh 3 + DATA NNN_Pd/ + 1 115919651,320746011,607576761, 95011642,141817172, 832900,46,00,AEL Pd 1 + 2 755087211,105913442,173122222,282034722,412247732, 1941900,46,01,AEL Pd 2 + 3 180223462,289735212,414247632,538460052,662672472, 3292000,46,02/AEL Pd 3 + DATA NNN_Ag/ + 1 200020001,200220141,206422141,257633021,455164681, 757403,47,00,D+F Ag 1 + 2 100810581,125817401,260641031, 66210072,135316982, 2148000,47,01,D+F Ag 2 + 3 795887491, 97711762,156620252,248329422,340038582, 3481900,47,02/D+F Ag 3 + DATA NNN_Cd/ + 1 100010001,100410241,109212891,176827421,444268771, 899003,48,00,D+F Cd 1 + 2 200020021,201720921,233329881,451475371,127520782, 1690301,48,01,D+F Cd 2 + 3 100310281,114815371,246138311,519265531,791492761, 3747000,48,02/D+F Cd 3 + DATA NNN_In/ + 1 252431921,368440461,433746521,512259221,723389021, 578400,49,00,D+F In 1 + 2 100110071,104611651,146118581,225426511,304734431, 1886000,49,01,D+F In 2 + 3 200120111,205021611,243628031,317035371,390442701, 2802900,49,02/D+F In 3 + DATA NNN_Sn/ + 1 232637101,488058571,669074381,816189091, 97210632, 734200,50,00,AEL Sn 1 + 2 286335941,408144471,479351961,571862901,686274341, 1462700,50,01,AEL Sn 2 + 3 100010251,114013811,175321601,256829751,338337901, 3049000,50,02/AEL Sn 3 + DATA NNN_Sb/ + 1 404043481,494656811,646772781,813490751,101411372, 863900,51,00,AEL Sb 1 + 2 303147981,618472951,827392621,103711702,131214532, 1650000,51,01,AEL Sb 2 + 3 313037601,429347901,536260591,689477591,862494881, 2529900,51,02/AEL Sb 3 + DATA NNN_Te/ + 1 526258801,657372351,784284071,897095741,102711082, 900900,52,00,AEL Te 1 + 2 440855541,686481251, 93810792,125414792,176321132, 1860000,52,01,AEL Te 2 + 3 349054751,699883081, 96611302,134216202,197724212, 2800000,52,02/AEL Te 3 + DATA NNN_I/ + 1 405342041,438645621,475751071,587974491,102214572, 1045404,53,00,D+F I 1 + 2 568567471,773485861, 94510362,112712182,130914002, 1909000,53,01,D+F I 2 + 3 514269581, 86910562,130716652,215327742,351843662, 3200000,53,02/AEL I 3 + DATA NNN_Xe/ + 1 100010001,100010091,109515351,291060661,119621482, 1212716,54,00,D+F Xe 1 + 2 414844131,465649111,538464651, 87112232,158019362, 2120000,54,01,D+F Xe 2 + 3 615475101,867797531,112213462,157618062,203622662, 3209900,54,02/D+F Xe 3 + DATA NNN_Cs/ + 1 200020001,201020501,215623871,283536181,462756261, 389300,55,00,D+F Cs 1 + 2 100010001,100310371,119016501,269146361, 77912412, 2510000,55,01,D+F Cs 2 + 3 424445601,481750061,516953311,549356551,581759791, 3500000,55,02/D+F Cs 3 + DATA NNN_Ba/ + 1 101210791,135119351,282340571,574580391,111015062, 521002,56,00,D+F Ba 1 + 2 262638611,504160621,698579371, 91010692,129115952, 1000000,56,01,D+F Ba 2 + 3 100010001,100310351,118416321,264945521, 76512182, 3700000,56,02/FAK Ba 3 + DATA NNN_La/ + 1 71111992,172323592,312540402,510763182,765791012, 557700,57,00,AEL La 1 + 2 204529582,383647882,582469262,807992692,104911723, 1106000,57,01,AEL La 2 + 3 94712552,148416582,179819212,203621522,227424042, 1917700,57,02/AEL La 3 + DATA NNN_Ce/ + 1 516771922,101415733,230431963,422563713,661579353, 553870,58,00,AEL Ce 1 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 + 2 71918863,305242193,538665523,771988853,100511224, 1085000,58,01,MZH Ce 2 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 + 3 506183092,108612923,146416133,174418603,196520603, 2020000,58,02,CCB Ce 3 ! PFs are taken from Cowley & Barisciano 1994, Obs., 114, 308 + 4 118012722,134214202,152616852,191722342,264131332, 3690600,58,03/RW Ce 4 ! PFs are calculated using energy levels from Reader & Wyart 2009, Phys. Rev. A, 80, 042517 + DATA NNN_Pr/ + 1 146526632,508289352,142720943,287237333,465456163, 547300,59,00,Sne Pr 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 53615083,324256453, 86012064,159720354,251930474, 1055000,59,01,ISA Pr 2 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 + 3 421093902,165924663,331041793,507660143,700980743, 2162400,59,02,ISA Pr 3 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 + 4 373649462,593368882,785988552, 98810923,119813043, 3900000,59,03/AEL Pr 4 ! PFs are calculated using NIST energy levels + DATA NNN_Nd/ + 1 145623072,410172132,120218793,276138313,505263693, 552500,60,00,Sne Nd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 47511303,223037433,559777223,100512564,151817894, 1073000,60,01,ISA Nd 2 ! PFs are calculated using energy levels from Mashonkina et al. 2005, A&A, 441, 309 + 3 432699302,204835193,525971403, 90710984,128314614, 2218000,60,02,ISA Nd 3 ! PFs are calculated using energy levels from Ryabchikova et al. 2006, A&A, 456, 329 + 4 104717683,241529543,339937663,407343323,455447453, 4042000,60,03/Wyt Nd 4 ! PFs are calculated using energy levels from Wyart et al. 2006, J. Phys. B39, L77 + DATA NNN_Pm/ + 1 293029302,339657372, 97415223,219529733,383647633, 558200,61,00,Fiv Pm 1 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + 2 53611273,274552953, 86912833,176222974,288035004, 1090000,61,01,Fiv Pm 2 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + 3 49012373,262048233,482348233,519661563,709279783, 2230000,61,02/Fiv Pm 3 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + DATA NNN_Sm/ + 1 92915672,222431062,444763802, 89612173,159520253, 564370,62,00,AEL Sm 1 + 2 315059662, 97114563,204627093,342541693,490556383, 1106900,62,01,AEL Sm 2 + 3 269037812,520270372, 91111273,133915483,172719093, 2340000,62,02/AEL Sm 3 + DATA NNN_Eu/ + 1 800080571,851699301,127617362,240433032,444958442, 567045,63,00,AEL Eu 1 + 2 125416052,211828182,375549622,644381732,101112213, 1124100,63,01,AEL Eu 2 + 3 82514782, 47913863,315459503, 98114674,204226924, 2492000,63,02,ISA Eu 3 ! PFs are calculated using energy levels from Wyart et al. 2008, A&A, 483, 339 + 4 353543472,487852542,553557522,592460632,617962762, 4265000,63,03/AEL Eu 4 ! PFs are calculated using NIST energy levels + DATA NNN_Gd/ + 1 244232982,441460242, 82611223,149719523,247930643, 615000,64,00,Sne Gd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 534793262,139219123,247730843,371043333,495055893, 1209000,64,01,AEL Gd 2 + 3 364145232,514756362,604864112,673870372,732276072, 2063000,64,02/AEL Gd 3 + DATA NNN_Tb/ + 1 546880382,113515623,209227313,347543173,524362333, 586390,65,00,Sne Tb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 56510823,163922043,279234353,417550623,615575303, 1151900,65,01,Sne Tb 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 53713323,276551143, 85012894,181224014,304037114, 2191000,65,02/ISA Tb 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) + DATA NNN_Dy/ + 1 175219662,262038952,604693902,142320733,288338103, 593890,66,00,Sne Dy 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 347359162,108619003,300742453,533359923,606555733, 1167000,66,01,Sne Dy 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 320279972,191238513, 66810374,148019834,253331184, 2280000,66,02/ISA Dy 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) + DATA NNN_Ho/ + 1 222635002,542276772,100312353,145716713,187020703, 602160,67,00,FAK Ho 1 + 2 321455092,112322203,401966563,102014674,200226144, 1180000,67,01,Bor Ho 2 ! PFs are taken from Bord & Cowley 2002, Sol. Phys., 211, 3 + 3 222635002,542276772,100312353,145716713,187020703, 2284000,67,02/AEL Ho 3 + DATA NNN_Er/ + 1 131715322,213632462,504577482,115416533,226829683, 610780,68,00,Sne Er 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 282946962, 81713443,201827463,339638403,399938623, 1193000,68,01,Sne Er 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 801281851, 91511592,166126662,472591362,190642503, 2274000,68,02/Irw Er 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 + DATA NNN_Tm/ + 1 800381111, 87510702,147621462,310343462,585475982, 618436,69,00,AEL Tm 1 + 2 156718872,279244452,678196342,128316243,197823443, 1205000,69,01,AEL Tm 2 + 3 93517192,364666132,103414613,192624193,293334613, 2368000,69,02/AEL Tm 3 + DATA NNN_Yb/ + 1 104410001,100011021,142920191,299545391, 68910342, 625394,70,00,Sne Yb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 200120901,270345231, 81714042,223533112,461959862, 1218400,70,01,AEL Yb 2 + 3 100312561,250851931, 91914182,198626022,323638692, 2505000,70,02/AEL Yb 3 + DATA NNN_Lu/ + 1 514664441,759086851, 99211442,133315612,182721252, 542589,71,00,AEL Lu 1 + 2 125924831,438667801, 98714112,199727872,380850742, 1389900,71,01,AEL Lu 2 +C 2 112718911,335853801,742987841,895879721,626944081, 1389900,71,01,Sne Lu 2 + 3 323948621,661297271,158626482,426865032, 93712843, 2095960,71,02/AEL Lu 3 + DATA NNN_Hf/ + 1 659294081,128016962,222528952,372047062,585171462, 700000,72,00,AEL Hf 1 + 2 99117882,274638812,520867322, 84410313,123314453, 1489900,72,01,AEL Hf 2 + 3 187427702,343739872,448049452,539358282,625266642, 2329900,72,02/AEL Hf 3 + DATA NNN_Ta/ + 1 65210892,171325762,373552252,705192012,116414343, 787900,73,00,AEL Ta 1 + 2 192837842,600784802,111113823,165419233,218524383, 1620000,73,01,AEL Ta 2 + 3 99117872,274638812,520867312, 84410313,123314453, 2400000,73,02/FAK Ta 3 + DATA NNN_W/ + 1 398981651,130019172,273438022,516168382, 88411163, 797900,74,00,AEL W 1 + 2 131429482,523279952,111414623,183422233,262130233, 1770000,74,01,AEL W 2 + 3 192837842,600784792,111113823,165419233,218524383, 2500000,74,02/FAK W 3 + DATA NNN_Re/ + 1 600963001, 75910412,150121572,301940972,539168952, 787000,75,00,AEL Re 1 + 2 73710852,190731262,464964142, 83810503,127315053, 1660000,75,01,AEL Re 2 + 3 131429482,523279952,111414623,183422233,262130233, 2600000,75,02/FAK Re 3 + DATA NNN_Os/ + 1 110815502,216829732,398752322,672484682,104612673, 850000,76,00,AEL Os 1 + 2 168225972,362046562,566766422,757484612, 93010103, 1700000,76,01,AEL Os 2 + 3 73710852,190731262,464964142, 83810503,127315053, 2700000,76,02/FAK Os 3 + DATA NNN_Ir/ + 1 128117692,236030402,381847322,582671422, 87110533, 896700,77,00,AEL Ir 1 ! IP=8.96702 eV according to NIST + 2 216133402,476163702,811599542,118413753,156417503, 1691000,77,01,VKM Ir 2 ! PFs are calculated from energy levels of van Kleef & Metsch 1978, Physica C95, 251; IP=16.91 eV from Carlson et al. 1970, Atomic Data and Nuclear Data Table, 2, 63 + 3 168225972,362046562,566766422,757484612, 93010103, 2800000,77,02/FAK Ir 3 + DATA NNN_Pt/ + 1 158918512,207523002,254328242,316335762,407246582, 900000,78,00,AEL Pt 1 + 2 98115462,224930742,401150612,623475412, 89910583, 1855900,78,01,AEL Pt 2 + 3 110815502,216829732,398752322,672484682,104612673, 2900000,78,02/FAK Pt 3 + DATA NNN_Au/ + 1 203222611,265731251,364042301,494958601,702084731, 922000,79,00,AEL Au 1 + 2 120521331,357753801, 75310062,130516572,206925452, 2050000,79,01,AEL Au 2 + 3 651780821,108814772,195925252,316338622,460853882, 3000000,79,02/AEL Au 3 + DATA NNN_Hg/ + 1 100010001,100110111,105211851,152122101,341552811, 1043002,80,00,D+F Hg 1 + 2 200320211,210023021,268834231,480472341,111416912, 1875000,80,01,D+F Hg 2 + 3 104012871,186129471,458664151, 82410072,119013732, 3420000,80,02/D+F Hg 3 + DATA NNN_Tl/ + 1 200420711,222424271,265429161,325637371,442853911, 610500,81,00,AEL Tl 1 + 2 100010021,101910801,121414641,189525811,358949721, 2041900,81,01,AEL Tl 2 + 3 200020311,216624611,296337451,489064791, 85711212, 2979900,81,02/AEL Tl 3 + DATA NNN_Pb/ + 1 103411711,147819101,244331781,434862751, 93113762, 741404,82,00,D+F Pb 1 + 2 204122231,248227841,311535621,429153941,651976431, 1502800,82,01,D+F Pb 2 + 3 100210131,106812201,154522671,381665951, 95512512, 3192900,82,02/D+F Pb 3 + DATA NNN_Bi/ + 1 400140351,416944121,474851591,564362181,690477231, 728700,83,00,AEL Bi 1 + 2 106814451,204427341,350744811,586879131,108314772, 1667900,83,01,AEL Bi 2 + 3 205523051,264830231,345439921,469156001,675281671, 2555900,83,02/AEL Bi 3 + DATA NNN_Po/ + 1 500950661,518153561,559058941,628968071,748483501, 843000,84,00,AEL Po 1 + 2 443756241,696282451, 95411012,128615262,182922012, 1900000,84,01,FAK Po 2 + 3 336953201,682481011, 93810882,127915272,184622442, 2700000,84,02/FAK Po 3 + DATA NNN_At/ + 1 402841621,431544771,463148311,520059491,734896851, 930000,85,00,FAK At 1 + 2 576168741,788387631, 96910642,116012552,135014462, 2000000,85,01,FAK At 2 + 3 490265341,812797201,116614322,179622692,285035302, 2900000,85,02/FAK At 3 + DATA NNN_Rn/ + 1 100010001,100010031,102311051,133018071,264539391, 1074500,86,00,AEL Rn 1 + 2 402841621,431544771,463148311,520059491,734996851, 2000000,86,01,FAK Rn 2 + 3 576168741,788387631, 96910642,116012552,135014462, 3000000,86,02/FAK Rn 3 + DATA NNN_Fr/ + 1 200020011,201220591,218124481,296538611,488859141, 400000,87,00,FAK Fr 1 + 2 100010001,100010031,102311051,133018071,264539401, 2200000,87,01,FAK Fr 2 + 3 421645151,477449611,511852711,542455761,572958821, 3300000,87,02/FAK Fr 3 + DATA NNN_Ra/ + 1 104110411,105712431,155420871,293741981,596683361, 527800,88,00,Qui Ra 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 2 198321961,258631331,381946231,552565051,754486211, 1015000,88,01,Qui Ra 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 3 100010001,100010031,102311051,133018071,264539391, 3400000,88,02/FAK Ra 3 + DATA NNN_Ac/ + 1 441654441,664281721,101912862,163320772,263333182, 517000,89,00,Qui Ac 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 2 195142621, 72610952,153420412,261732632,397747612, 1175000,89,01,Qui Ac 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 3 723989131,103511752,130814352,155416652,177018682, 2000000,89,02/AEL Ac 3 + DATA NNN_Th/ + 1 63810522,177929162,457168312, 97513353,175722323, 630670,90,00,Sne Th 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 167142052, 79912843,186125143,322539763,475155383, 1190000,90,01,BWt Th 2 ! PFs are calculated from 508 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris + 3 491281082,108913303,154717483,193921253,230924903, 1830000,90,02/BWt Th 3 ! PFs are calculated from 175 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris + DATA NNN_Pa/ + 1 347877992,129318323,240730533,380546863,570368573, 600000,91,00,AEL Pa 1 + 2 347877992,129318323,240730533,380546863,570368573, 1200000,91,01,FAK Pa 2 + 3 347777992,129318323,240730533,380546863,570368573, 2000000,91,02/FAK Pa 3 + DATA NNN_U/ + 1 209530092,450866762, 96613623,186524763,318839893, 619400,92,00,AEL U 1 + 2 51311613,230239873,615986563,112513714,158317444, 1060000,92,01,Sne U 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 211130612,456267402, 94912483,151817063,177417123, 2000000,92,02/Irw U 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 + DATA NNN_Np/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,93,00,FAK Np 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,93,01,FAK Np 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,93,02/FAK Np 3 + DATA NNN_Pu/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,94,00,FAK Pu 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,94,01,FAK Pu 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,94,02/FAK Pu 3 + DATA NNN_Am/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,95,00,FAK Am 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,95,01,FAK Am 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,95,02/FAK Am 3 + DATA NNN_Cm/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,96,00,FAK Cm 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,96,01,FAK Cm 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,96,02/FAK Cm 3 + DATA NNN_Bk/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,97,00,FAK Bk 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,97,01,FAK Bk 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,97,02/FAK Bk 3 + DATA NNN_Cf/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,98,00,FAK Cf 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,98,01,FAK Cf 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,98,02/FAK Cf 3 + DATA NNN_Es/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,99,00,FAK Es 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,99,01,FAK Es 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,99,02/FAK Es 3 + DATA SCALE/0.001,0.01,0.1,1.0/,FIRST/.TRUE./ +C +C First time XSAHA is called find the starting locations for each element +C + IF(FIRST) THEN + FIRST=.FALSE. + IZ=0 + DO N=1,NTABLE + IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN + IZ=NNNPFN(7,N) + LOCZ(IZ)=N + ENDIF + END DO + LOCZ(IZ+1)=NTABLE+1 + ENDIF +C +C Find starting row in the partition table and the number of ionization +C stages available for a given element IEL +C + N=LOCZ(IEL) + NIONS=LOCZ(IEL+1)-N +C +C For MODE=5 return the number of ionizations available for IEL +C + IF(MODE.EQ.5) THEN + MAXION=NIONS + RETURN + ENDIF +C +C Compute T and kT in eV +C + TTKEV=8.6171E-5*TT + TV=TTKEV + TTK=1.38065E-16*TT +C +C Lowering of the ionization potential in Volts for unit Zeff +C + CHARGE=2.*XNELEC + EXCESS=XNELEC-XNATOM +C +C Special allowance for doubly ionized Helium +C + IF(EXCESS.GT.0.) CHARGE=CHARGE-EXCESS+4.*(2.*EXCESS) +C +C Original code: +C DEBYE=SQRT(TTK/(2.8965E-18*CHARGE)) +C POTLOW=MIN(1.,1.44E-7/DEBYE) +C +C Compute the inverse of Debye radius to avoid division by zero at low temperatures +C + DEBYE=SQRT(2.8965E-18*CHARGE/TTK) + POTLOW=MIN(1.,1.44E-7*DEBYE) +C +C Solve the Saha equation +C + NION2=NIONS + N=N-1 + DO IONN=1,NION2 + Z=IONN + POTLO(IONN)=POTLOW*Z +C write(*,*) IP(IONN)-POTLO(IONN) + N=N+1 + NNN100=NNNPFN(6,N)/100 + IP(IONN)=FLOAT(NNN100)/1000. + G=NNNPFN(6,N)-NNN100*100 + IF(N.EQ.1) THEN + PART(1)=2. +c IF(TT.LT.9000.) CONTINUE + PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* + * EXP(-12.745/TV)+50.*EXP(-13.051/TV)+72.*EXP(-13.217/TV) + D1=13.595/6.5/6.5/TV + D2=POTLO(1)/TV + ELSE + T2000=IP(IONN)*2000./11. + IT=MAX(1,MIN(9,INT(TT/T2000-.5))) + DT=TT/T2000-FLOAT(IT)-.5 + PMIN=1. + I=(IT+1)/2 + K1=NNNPFN(I,N)/100000 + K2=NNNPFN(I,N)-K1*100000 + K3=K2/10 + KSCALE=K2-K3*10 + IF(MOD(IT,2).EQ.0) THEN + P1=K3*SCALE(KSCALE) + K1=NNNPFN(I+1,N)/100000 + KSCALE=MOD(NNNPFN(I+1,N),10) + P2=K1*SCALE(KSCALE) + ELSE + P1=K1*SCALE(KSCALE) + P2=K3*SCALE(KSCALE) + IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 + IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 + END IF + PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) +c write(*,*) (NNNPFN(I,N),I=1,6),PART(IONN),IP(IONN),G,IONN + IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) CONTINUE + IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 + D1=0.1/TV + END IF + D2=POTLO(IONN)/TV + PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* + * (SQRT(13.595*Z*Z/TV/D2)**3* + * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- + - SQRT(13.595*Z*Z/TV/D1)**3* + * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) +c TV=TTKEV + END DO +C + IF(MODE.NE.3) THEN + CF=2.*2.4148D15*TT*SQRT(TT)/XNELEC + FFF(1)=1. + DO IONN=2,NION2 +C +C IF is to avoid annoying floating point underflows +C + FEXARG=(IP(IONN-1)-POTLO(IONN-1))/TV +c write(*,*) IONN,NION2,PART(IONN)/PART(IONN-1),FEXARG +c IF(FEXARG.GT.80.) THEN +c FFF(IONN)=0. +c ELSE + FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) +c END IF + END DO + DO IONN=NION2,2,-1 + FFF(1)=1.+FFF(IONN)*FFF(1) + END DO + FFF(1)=1./FFF(1) + DO IONN=2,NION2 + FFF(IONN)=FFF(IONN-1)*FFF(IONN) + END DO + DO IONN=1,MAXION + FRCT(IONN)=1. + END DO + ELSE + DO IONN=1,MAXION + FRCT(IONN)=0. + END DO + END IF +C +C Formulate the answer according to MODE +C + NIONS=MIN(MAXION,NION2) + IF(MODE.EQ.1) THEN + FRCT(1)=FFF(1)/PART(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN)/PART(IONN) + END DO + END IF + ELSE IF(MODE.EQ.2) THEN + FRCT(1)=FFF(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN) + END DO + END IF + ELSE IF(MODE.EQ.3) THEN + FRCT(1)=PART(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=PART(IONN) + END DO + END IF + ELSE IF(MODE.EQ.4) THEN + FRCT(1)=0 + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) + END DO + END IF + END IF +C + RETURN + END diff --git a/src/eos/kp_q_spln.f b/src/eos/kp_q_spln.f index 49cce85..c413cf1 100644 --- a/src/eos/kp_q_spln.f +++ b/src/eos/kp_q_spln.f @@ -1,15022 +1,15011 @@ -C========================================================================= -C Kp_Q_spln: Returns equilibrium constant for a given molecule and temperature. -C -C Inputs: -C SPNAME [char] species name according to the table below. -C TEMP [real] temperature (in K) at which Kp is needed -C -C History: -C 28-jun-2007: First version written by N. Piskunov including 57 species. -C Molecular equilibium tabulated by P. Barklem, resampled -C for optimal spline interpolation and converted to Fortran -C DATA statements by J. Valenti -C -C 15-dec-2007: Second version includes 58 molecular species. -C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), -C where Kp is an equilibrium constant in N/m^2, D0 is the -C dissociation energy (eV) at 0 K, and T is temperature (K). -C In this version, we start using a separate alog10(T) grid -C for each species, rather than a common THETA=5040/T grid -C for all species. We copied D0 from MOLCON in eos.f, except -C for CH-, OH-, SiH-, SiN, and MgS, which we (JV) deduced from -C Barklem data. -C -C 17-aug-2020: Third version includes 291 molecular and 284 atomic species. -C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), -C where Kp is an equilibrium constant in N/m^2, D0 is the -C dissociation energy (eV) at 0 K, and T is temperature (K). -C In this version the range of temperatures is extended to -C 1000000K. -C -C 6-oct-2023: Subroutine data modified and the subroutine text generated -C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 -C -C Outputs: -C K_spln [real*8] equilibrium constant (in dynes/cm^2) at temperature T, -C Q_spln [real*8] partition functions at temperature T, -C both interpolated from Paul Barklem's tables. -C -C To obtain molecular equilibrium constants, KP: -C -C D2 = SPL_INIT(TK_,K_) -C KP(T) = SPL_INTERP(TK_,K_,D2,TLOG) -C - D0*5040/T -C -C To obtain partition functions,Q: -C -C D2 = SPL_INIT(TQ_,Q_) -C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) -C -C Note that KP_Q_SPLN returns log10(Q) and log10(Kp)+D0*5040/T -C -C Reference: -C Paul Barklem, Remo Collet, 2016, A&A 588, 96. -C - SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,D0,BARKLEM) -C - IMPLICIT NONE - CHARACTER SPNAME*(*) - REAL TEMP - LOGICAL BARKLEM - REAL*8 Q_spln,K_spln,D0 -C -C Local variables -C - LOGICAL FIRST - INTEGER MSPEC,NTQ,NTK,KLO,KHI,I,II,ISPEC - PARAMETER(MSPEC=291, NTQ=47, NTK=59) - INTEGER MTQ(MSPEC),MTK(MSPEC) - REAL*8 TLOG,A,U(59),SPL_INTERP -C - CHARACTER SPLIST(MSPEC)*8 - REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) - REAL*8 TK(NTK,MSPEC),K(NTK,MSPEC),K2(NTK,MSPEC) - REAL*8 TQ_H2 (NTQ),TQ_Li2 (NTQ),TQ_B2 (NTQ), - * TQ_C2 (NTQ),TQ_N2 (NTQ),TQ_O2 (NTQ),TQ_F2 (NTQ), - * TQ_Na2 (NTQ),TQ_Mg2 (NTQ),TQ_Al2 (NTQ),TQ_Si2 (NTQ), - * TQ_P2 (NTQ),TQ_S2 (NTQ),TQ_Cl2 (NTQ),TQ_K2 (NTQ), - * TQ_Cu2 (NTQ),TQ_As2 (NTQ),TQ_Se2 (NTQ),TQ_Sb2 (NTQ), - * TQ_Te2 (NTQ),TQ_I2 (NTQ),TQ_Cs2 (NTQ),TQ_H2p (NTQ), - * TQ_He2p (NTQ),TQ_C2p (NTQ),TQ_N2p (NTQ),TQ_O2p (NTQ), - * TQ_Ne2p (NTQ),TQ_P2p (NTQ),TQ_S2p (NTQ),TQ_H2m (NTQ), - * TQ_C2m (NTQ),TQ_LiH (NTQ),TQ_BeH (NTQ),TQ_BH (NTQ), - * TQ_CH (NTQ),TQ_NH (NTQ),TQ_OH (NTQ),TQ_HF (NTQ), - * TQ_NaH (NTQ),TQ_MgH (NTQ),TQ_AlH (NTQ),TQ_SiH (NTQ), - * TQ_PH (NTQ),TQ_HS (NTQ),TQ_HCl (NTQ),TQ_KH (NTQ), - * TQ_CaH (NTQ),TQ_TiH (NTQ),TQ_CrH (NTQ),TQ_MnH (NTQ), - * TQ_FeH (NTQ),TQ_CoH (NTQ),TQ_NiH (NTQ),TQ_CuH (NTQ), - * TQ_ZnH (NTQ),TQ_GaH (NTQ),TQ_GeH (NTQ),TQ_AsH (NTQ), - * TQ_SeH (NTQ),TQ_HBr (NTQ),TQ_RbH (NTQ),TQ_SrH (NTQ), - * TQ_AgH (NTQ),TQ_CdH (NTQ),TQ_InH (NTQ),TQ_SnH (NTQ), - * TQ_SbH (NTQ),TQ_TeH (NTQ),TQ_HI (NTQ),TQ_CsH (NTQ), - * TQ_BaH (NTQ),TQ_YbH (NTQ),TQ_PtH (NTQ),TQ_AuH (NTQ), - * TQ_HgH (NTQ),TQ_TlH (NTQ),TQ_PbH (NTQ),TQ_BiH (NTQ), - * TQ_HeHp (NTQ),TQ_BeHp (NTQ),TQ_CHp (NTQ),TQ_NHp (NTQ), - * TQ_OHp (NTQ),TQ_HFp (NTQ),TQ_NeHp (NTQ),TQ_MgHp (NTQ), - * TQ_AlHp (NTQ),TQ_SiHp (NTQ),TQ_PHp (NTQ),TQ_SHp (NTQ), - * TQ_HClp (NTQ),TQ_ZnHp (NTQ),TQ_HBrp (NTQ),TQ_CdHp (NTQ), - * TQ_HgHp (NTQ),TQ_CHm (NTQ),TQ_OHm (NTQ),TQ_SiHm (NTQ), - * TQ_HSm (NTQ),TQ_CN (NTQ),TQ_CO (NTQ),TQ_CF (NTQ), - * TQ_SiC (NTQ),TQ_CP (NTQ),TQ_CS (NTQ),TQ_CCl (NTQ), - * TQ_CSe (NTQ),TQ_CBr (NTQ),TQ_RhC (NTQ),TQ_IrC (NTQ), - * TQ_PtC (NTQ),TQ_CNp (NTQ),TQ_COp (NTQ),TQ_CNm (NTQ), - * TQ_CSm (NTQ),TQ_BN (NTQ),TQ_NO (NTQ),TQ_NF (NTQ), - * TQ_AlN (NTQ),TQ_SiN (NTQ),TQ_PN (NTQ),TQ_NS (NTQ), - * TQ_NCl (NTQ),TQ_TiN (NTQ),TQ_AsN (NTQ),TQ_SeN (NTQ), - * TQ_ZrN (NTQ),TQ_NOp (NTQ),TQ_NSp (NTQ),TQ_LiO (NTQ), - * TQ_BeO (NTQ),TQ_BO (NTQ),TQ_FO (NTQ),TQ_NaO (NTQ), - * TQ_MgO (NTQ),TQ_AlO (NTQ),TQ_SiO (NTQ),TQ_PO (NTQ), - * TQ_SO (NTQ),TQ_ClO (NTQ),TQ_KO (NTQ),TQ_CaO (NTQ), - * TQ_ScO (NTQ),TQ_TiO (NTQ),TQ_VO (NTQ),TQ_CrO (NTQ), - * TQ_MnO (NTQ),TQ_FeO (NTQ),TQ_NiO (NTQ),TQ_CuO (NTQ), - * TQ_GaO (NTQ),TQ_GeO (NTQ),TQ_AsO (NTQ),TQ_SeO (NTQ), - * TQ_BrO (NTQ),TQ_RbO (NTQ),TQ_SrO (NTQ),TQ_YO (NTQ), - * TQ_ZrO (NTQ),TQ_NbO (NTQ),TQ_InO (NTQ),TQ_SnO (NTQ), - * TQ_SbO (NTQ),TQ_TeO (NTQ),TQ_IO (NTQ),TQ_BaO (NTQ), - * TQ_LaO (NTQ),TQ_TbO (NTQ),TQ_LuO (NTQ),TQ_HfO (NTQ), - * TQ_TaO (NTQ),TQ_WO (NTQ),TQ_PtO (NTQ),TQ_PbO (NTQ), - * TQ_BiO (NTQ),TQ_ThO (NTQ),TQ_BOp (NTQ),TQ_SiOp (NTQ), - * TQ_POp (NTQ),TQ_SOp (NTQ),TQ_AsOp (NTQ),TQ_TaOp (NTQ), - * TQ_FeOm (NTQ),TQ_LiF (NTQ),TQ_BeF (NTQ),TQ_BF (NTQ), - * TQ_NaF (NTQ),TQ_MgF (NTQ),TQ_AlF (NTQ),TQ_SiF (NTQ), - * TQ_PF (NTQ),TQ_SF (NTQ),TQ_KF (NTQ),TQ_CaF (NTQ), - * TQ_ScF (NTQ),TQ_MnF (NTQ),TQ_NiF (NTQ),TQ_CuF (NTQ), - * TQ_ZnF (NTQ),TQ_GaF (NTQ),TQ_GeF (NTQ),TQ_AsF (NTQ), - * TQ_SeF (NTQ),TQ_BrF (NTQ),TQ_RbF (NTQ),TQ_SrF (NTQ), - * TQ_YF (NTQ),TQ_AgF (NTQ),TQ_CdF (NTQ),TQ_InF (NTQ), - * TQ_SnF (NTQ),TQ_SbF (NTQ),TQ_IF (NTQ),TQ_CsF (NTQ), - * TQ_BaF (NTQ),TQ_LaF (NTQ),TQ_HoF (NTQ),TQ_YbF (NTQ), - * TQ_LuF (NTQ),TQ_HgF (NTQ),TQ_TlF (NTQ),TQ_PbF (NTQ), - * TQ_LiNa (NTQ),TQ_AsP (NTQ),TQ_SbP (NTQ),TQ_BeS (NTQ), - * TQ_BS (NTQ),TQ_MgS (NTQ),TQ_AlS (NTQ),TQ_SiS (NTQ), - * TQ_PS (NTQ),TQ_CaS (NTQ),TQ_ScS (NTQ),TQ_TiS (NTQ), - * TQ_CrS (NTQ),TQ_CuS (NTQ),TQ_GeS (NTQ),TQ_AsS (NTQ), - * TQ_SeS (NTQ),TQ_SrS (NTQ),TQ_YS (NTQ),TQ_SnS (NTQ), - * TQ_TeS (NTQ),TQ_BaS (NTQ),TQ_LaS (NTQ),TQ_PbS (NTQ), - * TQ_BiS (NTQ),TQ_LiCl (NTQ),TQ_BeCl (NTQ),TQ_BCl (NTQ), - * TQ_NaCl (NTQ),TQ_MgCl (NTQ),TQ_AlCl (NTQ),TQ_SiCl (NTQ), - * TQ_PCl (NTQ),TQ_KCl (NTQ),TQ_CaCl (NTQ),TQ_ScCl (NTQ), - * TQ_MnCl (NTQ),TQ_FeCl (NTQ),TQ_CuCl (NTQ),TQ_ZnCl (NTQ), - * TQ_GaCl (NTQ),TQ_GeCl (NTQ),TQ_AsCl (NTQ),TQ_SeCl (NTQ), - * TQ_BrCl (NTQ),TQ_RbCl (NTQ),TQ_SrCl (NTQ),TQ_YCl (NTQ), - * TQ_AgCl (NTQ),TQ_CdCl (NTQ),TQ_InCl (NTQ),TQ_SnCl (NTQ), - * TQ_SbCl (NTQ),TQ_ICl (NTQ),TQ_CsCl (NTQ),TQ_BaCl (NTQ), - * TQ_YbCl (NTQ),TQ_AuCl (NTQ),TQ_HgCl (NTQ),TQ_TlCl (NTQ), - * TQ_PbCl (NTQ),TQ_AlSe (NTQ),TQ_SiSe (NTQ),TQ_GeSe (NTQ), - * TQ_KBr (NTQ),TQ_SiTe (NTQ),TQ_GeTe (NTQ),TQ_KI (NTQ) - REAL*8 Q_H2 (NTQ+1), Q_Li2 (NTQ+1), Q_B2 (NTQ+1), - * Q_C2 (NTQ+1), Q_N2 (NTQ+1), Q_O2 (NTQ+1), Q_F2 (NTQ+1), - * Q_Na2 (NTQ+1), Q_Mg2 (NTQ+1), Q_Al2 (NTQ+1), Q_Si2 (NTQ+1), - * Q_P2 (NTQ+1), Q_S2 (NTQ+1), Q_Cl2 (NTQ+1), Q_K2 (NTQ+1), - * Q_Cu2 (NTQ+1), Q_As2 (NTQ+1), Q_Se2 (NTQ+1), Q_Sb2 (NTQ+1), - * Q_Te2 (NTQ+1), Q_I2 (NTQ+1), Q_Cs2 (NTQ+1), Q_H2p (NTQ+1), - * Q_He2p (NTQ+1), Q_C2p (NTQ+1), Q_N2p (NTQ+1), Q_O2p (NTQ+1), - * Q_Ne2p (NTQ+1), Q_P2p (NTQ+1), Q_S2p (NTQ+1), Q_H2m (NTQ+1), - * Q_C2m (NTQ+1), Q_LiH (NTQ+1), Q_BeH (NTQ+1), Q_BH (NTQ+1), - * Q_CH (NTQ+1), Q_NH (NTQ+1), Q_OH (NTQ+1), Q_HF (NTQ+1), - * Q_NaH (NTQ+1), Q_MgH (NTQ+1), Q_AlH (NTQ+1), Q_SiH (NTQ+1), - * Q_PH (NTQ+1), Q_HS (NTQ+1), Q_HCl (NTQ+1), Q_KH (NTQ+1), - * Q_CaH (NTQ+1), Q_TiH (NTQ+1), Q_CrH (NTQ+1), Q_MnH (NTQ+1), - * Q_FeH (NTQ+1), Q_CoH (NTQ+1), Q_NiH (NTQ+1), Q_CuH (NTQ+1), - * Q_ZnH (NTQ+1), Q_GaH (NTQ+1), Q_GeH (NTQ+1), Q_AsH (NTQ+1), - * Q_SeH (NTQ+1), Q_HBr (NTQ+1), Q_RbH (NTQ+1), Q_SrH (NTQ+1), - * Q_AgH (NTQ+1), Q_CdH (NTQ+1), Q_InH (NTQ+1), Q_SnH (NTQ+1), - * Q_SbH (NTQ+1), Q_TeH (NTQ+1), Q_HI (NTQ+1), Q_CsH (NTQ+1), - * Q_BaH (NTQ+1), Q_YbH (NTQ+1), Q_PtH (NTQ+1), Q_AuH (NTQ+1), - * Q_HgH (NTQ+1), Q_TlH (NTQ+1), Q_PbH (NTQ+1), Q_BiH (NTQ+1), - * Q_HeHp (NTQ+1), Q_BeHp (NTQ+1), Q_CHp (NTQ+1), Q_NHp (NTQ+1), - * Q_OHp (NTQ+1), Q_HFp (NTQ+1), Q_NeHp (NTQ+1), Q_MgHp (NTQ+1), - * Q_AlHp (NTQ+1), Q_SiHp (NTQ+1), Q_PHp (NTQ+1), Q_SHp (NTQ+1), - * Q_HClp (NTQ+1), Q_ZnHp (NTQ+1), Q_HBrp (NTQ+1), Q_CdHp (NTQ+1), - * Q_HgHp (NTQ+1), Q_CHm (NTQ+1), Q_OHm (NTQ+1), Q_SiHm (NTQ+1), - * Q_HSm (NTQ+1), Q_CN (NTQ+1), Q_CO (NTQ+1), Q_CF (NTQ+1), - * Q_SiC (NTQ+1), Q_CP (NTQ+1), Q_CS (NTQ+1), Q_CCl (NTQ+1), - * Q_CSe (NTQ+1), Q_CBr (NTQ+1), Q_RhC (NTQ+1), Q_IrC (NTQ+1), - * Q_PtC (NTQ+1), Q_CNp (NTQ+1), Q_COp (NTQ+1), Q_CNm (NTQ+1), - * Q_CSm (NTQ+1), Q_BN (NTQ+1), Q_NO (NTQ+1), Q_NF (NTQ+1), - * Q_AlN (NTQ+1), Q_SiN (NTQ+1), Q_PN (NTQ+1), Q_NS (NTQ+1), - * Q_NCl (NTQ+1), Q_TiN (NTQ+1), Q_AsN (NTQ+1), Q_SeN (NTQ+1), - * Q_ZrN (NTQ+1), Q_NOp (NTQ+1), Q_NSp (NTQ+1), Q_LiO (NTQ+1), - * Q_BeO (NTQ+1), Q_BO (NTQ+1), Q_FO (NTQ+1), Q_NaO (NTQ+1), - * Q_MgO (NTQ+1), Q_AlO (NTQ+1), Q_SiO (NTQ+1), Q_PO (NTQ+1), - * Q_SO (NTQ+1), Q_ClO (NTQ+1), Q_KO (NTQ+1), Q_CaO (NTQ+1), - * Q_ScO (NTQ+1), Q_TiO (NTQ+1), Q_VO (NTQ+1), Q_CrO (NTQ+1), - * Q_MnO (NTQ+1), Q_FeO (NTQ+1), Q_NiO (NTQ+1), Q_CuO (NTQ+1), - * Q_GaO (NTQ+1), Q_GeO (NTQ+1), Q_AsO (NTQ+1), Q_SeO (NTQ+1), - * Q_BrO (NTQ+1), Q_RbO (NTQ+1), Q_SrO (NTQ+1), Q_YO (NTQ+1), - * Q_ZrO (NTQ+1), Q_NbO (NTQ+1), Q_InO (NTQ+1), Q_SnO (NTQ+1), - * Q_SbO (NTQ+1), Q_TeO (NTQ+1), Q_IO (NTQ+1), Q_BaO (NTQ+1), - * Q_LaO (NTQ+1), Q_TbO (NTQ+1), Q_LuO (NTQ+1), Q_HfO (NTQ+1), - * Q_TaO (NTQ+1), Q_WO (NTQ+1), Q_PtO (NTQ+1), Q_PbO (NTQ+1), - * Q_BiO (NTQ+1), Q_ThO (NTQ+1), Q_BOp (NTQ+1), Q_SiOp (NTQ+1), - * Q_POp (NTQ+1), Q_SOp (NTQ+1), Q_AsOp (NTQ+1), Q_TaOp (NTQ+1), - * Q_FeOm (NTQ+1), Q_LiF (NTQ+1), Q_BeF (NTQ+1), Q_BF (NTQ+1), - * Q_NaF (NTQ+1), Q_MgF (NTQ+1), Q_AlF (NTQ+1), Q_SiF (NTQ+1), - * Q_PF (NTQ+1), Q_SF (NTQ+1), Q_KF (NTQ+1), Q_CaF (NTQ+1), - * Q_ScF (NTQ+1), Q_MnF (NTQ+1), Q_NiF (NTQ+1), Q_CuF (NTQ+1), - * Q_ZnF (NTQ+1), Q_GaF (NTQ+1), Q_GeF (NTQ+1), Q_AsF (NTQ+1), - * Q_SeF (NTQ+1), Q_BrF (NTQ+1), Q_RbF (NTQ+1), Q_SrF (NTQ+1), - * Q_YF (NTQ+1), Q_AgF (NTQ+1), Q_CdF (NTQ+1), Q_InF (NTQ+1), - * Q_SnF (NTQ+1), Q_SbF (NTQ+1), Q_IF (NTQ+1), Q_CsF (NTQ+1), - * Q_BaF (NTQ+1), Q_LaF (NTQ+1), Q_HoF (NTQ+1), Q_YbF (NTQ+1), - * Q_LuF (NTQ+1), Q_HgF (NTQ+1), Q_TlF (NTQ+1), Q_PbF (NTQ+1), - * Q_LiNa (NTQ+1), Q_AsP (NTQ+1), Q_SbP (NTQ+1), Q_BeS (NTQ+1), - * Q_BS (NTQ+1), Q_MgS (NTQ+1), Q_AlS (NTQ+1), Q_SiS (NTQ+1), - * Q_PS (NTQ+1), Q_CaS (NTQ+1), Q_ScS (NTQ+1), Q_TiS (NTQ+1), - * Q_CrS (NTQ+1), Q_CuS (NTQ+1), Q_GeS (NTQ+1), Q_AsS (NTQ+1), - * Q_SeS (NTQ+1), Q_SrS (NTQ+1), Q_YS (NTQ+1), Q_SnS (NTQ+1), - * Q_TeS (NTQ+1), Q_BaS (NTQ+1), Q_LaS (NTQ+1), Q_PbS (NTQ+1), - * Q_BiS (NTQ+1), Q_LiCl (NTQ+1), Q_BeCl (NTQ+1), Q_BCl (NTQ+1), - * Q_NaCl (NTQ+1), Q_MgCl (NTQ+1), Q_AlCl (NTQ+1), Q_SiCl (NTQ+1), - * Q_PCl (NTQ+1), Q_KCl (NTQ+1), Q_CaCl (NTQ+1), Q_ScCl (NTQ+1), - * Q_MnCl (NTQ+1), Q_FeCl (NTQ+1), Q_CuCl (NTQ+1), Q_ZnCl (NTQ+1), - * Q_GaCl (NTQ+1), Q_GeCl (NTQ+1), Q_AsCl (NTQ+1), Q_SeCl (NTQ+1), - * Q_BrCl (NTQ+1), Q_RbCl (NTQ+1), Q_SrCl (NTQ+1), Q_YCl (NTQ+1), - * Q_AgCl (NTQ+1), Q_CdCl (NTQ+1), Q_InCl (NTQ+1), Q_SnCl (NTQ+1), - * Q_SbCl (NTQ+1), Q_ICl (NTQ+1), Q_CsCl (NTQ+1), Q_BaCl (NTQ+1), - * Q_YbCl (NTQ+1), Q_AuCl (NTQ+1), Q_HgCl (NTQ+1), Q_TlCl (NTQ+1), - * Q_PbCl (NTQ+1), Q_AlSe (NTQ+1), Q_SiSe (NTQ+1), Q_GeSe (NTQ+1), - * Q_KBr (NTQ+1), Q_SiTe (NTQ+1), Q_GeTe (NTQ+1), Q_KI (NTQ+1) - REAL*8 TK_H2 (NTK),TK_Li2 (NTK),TK_B2 (NTK), - * TK_C2 (NTK),TK_N2 (NTK),TK_O2 (NTK),TK_F2 (NTK), - * TK_Na2 (NTK),TK_Mg2 (NTK),TK_Al2 (NTK),TK_Si2 (NTK), - * TK_P2 (NTK),TK_S2 (NTK),TK_Cl2 (NTK),TK_K2 (NTK), - * TK_Cu2 (NTK),TK_As2 (NTK),TK_Se2 (NTK),TK_Sb2 (NTK), - * TK_Te2 (NTK),TK_I2 (NTK),TK_Cs2 (NTK),TK_H2p (NTK), - * TK_He2p (NTK),TK_C2p (NTK),TK_N2p (NTK),TK_O2p (NTK), - * TK_Ne2p (NTK),TK_P2p (NTK),TK_S2p (NTK),TK_H2m (NTK), - * TK_C2m (NTK),TK_LiH (NTK),TK_BeH (NTK),TK_BH (NTK), - * TK_CH (NTK),TK_NH (NTK),TK_OH (NTK),TK_HF (NTK), - * TK_NaH (NTK),TK_MgH (NTK),TK_AlH (NTK),TK_SiH (NTK), - * TK_PH (NTK),TK_HS (NTK),TK_HCl (NTK),TK_KH (NTK), - * TK_CaH (NTK),TK_TiH (NTK),TK_CrH (NTK),TK_MnH (NTK), - * TK_FeH (NTK),TK_CoH (NTK),TK_NiH (NTK),TK_CuH (NTK), - * TK_ZnH (NTK),TK_GaH (NTK),TK_GeH (NTK),TK_AsH (NTK), - * TK_SeH (NTK),TK_HBr (NTK),TK_RbH (NTK),TK_SrH (NTK), - * TK_AgH (NTK),TK_CdH (NTK),TK_InH (NTK),TK_SnH (NTK), - * TK_SbH (NTK),TK_TeH (NTK),TK_HI (NTK),TK_CsH (NTK), - * TK_BaH (NTK),TK_YbH (NTK),TK_PtH (NTK),TK_AuH (NTK), - * TK_HgH (NTK),TK_TlH (NTK),TK_PbH (NTK),TK_BiH (NTK), - * TK_HeHp (NTK),TK_BeHp (NTK),TK_CHp (NTK),TK_NHp (NTK), - * TK_OHp (NTK),TK_HFp (NTK),TK_NeHp (NTK),TK_MgHp (NTK), - * TK_AlHp (NTK),TK_SiHp (NTK),TK_PHp (NTK),TK_SHp (NTK), - * TK_HClp (NTK),TK_ZnHp (NTK),TK_HBrp (NTK),TK_CdHp (NTK), - * TK_HgHp (NTK),TK_CHm (NTK),TK_OHm (NTK),TK_SiHm (NTK), - * TK_HSm (NTK),TK_CN (NTK),TK_CO (NTK),TK_CF (NTK), - * TK_SiC (NTK),TK_CP (NTK),TK_CS (NTK),TK_CCl (NTK), - * TK_CSe (NTK),TK_CBr (NTK),TK_RhC (NTK),TK_IrC (NTK), - * TK_PtC (NTK),TK_CNp (NTK),TK_COp (NTK),TK_CNm (NTK), - * TK_CSm (NTK),TK_BN (NTK),TK_NO (NTK),TK_NF (NTK), - * TK_AlN (NTK),TK_SiN (NTK),TK_PN (NTK),TK_NS (NTK), - * TK_NCl (NTK),TK_TiN (NTK),TK_AsN (NTK),TK_SeN (NTK), - * TK_ZrN (NTK),TK_NOp (NTK),TK_NSp (NTK),TK_LiO (NTK), - * TK_BeO (NTK),TK_BO (NTK),TK_FO (NTK),TK_NaO (NTK), - * TK_MgO (NTK),TK_AlO (NTK),TK_SiO (NTK),TK_PO (NTK), - * TK_SO (NTK),TK_ClO (NTK),TK_KO (NTK),TK_CaO (NTK), - * TK_ScO (NTK),TK_TiO (NTK),TK_VO (NTK),TK_CrO (NTK), - * TK_MnO (NTK),TK_FeO (NTK),TK_NiO (NTK),TK_CuO (NTK), - * TK_GaO (NTK),TK_GeO (NTK),TK_AsO (NTK),TK_SeO (NTK), - * TK_BrO (NTK),TK_RbO (NTK),TK_SrO (NTK),TK_YO (NTK), - * TK_ZrO (NTK),TK_NbO (NTK),TK_InO (NTK),TK_SnO (NTK), - * TK_SbO (NTK),TK_TeO (NTK),TK_IO (NTK),TK_BaO (NTK), - * TK_LaO (NTK),TK_TbO (NTK),TK_LuO (NTK),TK_HfO (NTK), - * TK_TaO (NTK),TK_WO (NTK),TK_PtO (NTK),TK_PbO (NTK), - * TK_BiO (NTK),TK_ThO (NTK),TK_BOp (NTK),TK_SiOp (NTK), - * TK_POp (NTK),TK_SOp (NTK),TK_AsOp (NTK),TK_TaOp (NTK), - * TK_FeOm (NTK),TK_LiF (NTK),TK_BeF (NTK),TK_BF (NTK), - * TK_NaF (NTK),TK_MgF (NTK),TK_AlF (NTK),TK_SiF (NTK), - * TK_PF (NTK),TK_SF (NTK),TK_KF (NTK),TK_CaF (NTK), - * TK_ScF (NTK),TK_MnF (NTK),TK_NiF (NTK),TK_CuF (NTK), - * TK_ZnF (NTK),TK_GaF (NTK),TK_GeF (NTK),TK_AsF (NTK), - * TK_SeF (NTK),TK_BrF (NTK),TK_RbF (NTK),TK_SrF (NTK), - * TK_YF (NTK),TK_AgF (NTK),TK_CdF (NTK),TK_InF (NTK), - * TK_SnF (NTK),TK_SbF (NTK),TK_IF (NTK),TK_CsF (NTK), - * TK_BaF (NTK),TK_LaF (NTK),TK_HoF (NTK),TK_YbF (NTK), - * TK_LuF (NTK),TK_HgF (NTK),TK_TlF (NTK),TK_PbF (NTK), - * TK_LiNa (NTK),TK_AsP (NTK),TK_SbP (NTK),TK_BeS (NTK), - * TK_BS (NTK),TK_MgS (NTK),TK_AlS (NTK),TK_SiS (NTK), - * TK_PS (NTK),TK_CaS (NTK),TK_ScS (NTK),TK_TiS (NTK), - * TK_CrS (NTK),TK_CuS (NTK),TK_GeS (NTK),TK_AsS (NTK), - * TK_SeS (NTK),TK_SrS (NTK),TK_YS (NTK),TK_SnS (NTK), - * TK_TeS (NTK),TK_BaS (NTK),TK_LaS (NTK),TK_PbS (NTK), - * TK_BiS (NTK),TK_LiCl (NTK),TK_BeCl (NTK),TK_BCl (NTK), - * TK_NaCl (NTK),TK_MgCl (NTK),TK_AlCl (NTK),TK_SiCl (NTK), - * TK_PCl (NTK),TK_KCl (NTK),TK_CaCl (NTK),TK_ScCl (NTK), - * TK_MnCl (NTK),TK_FeCl (NTK),TK_CuCl (NTK),TK_ZnCl (NTK), - * TK_GaCl (NTK),TK_GeCl (NTK),TK_AsCl (NTK),TK_SeCl (NTK), - * TK_BrCl (NTK),TK_RbCl (NTK),TK_SrCl (NTK),TK_YCl (NTK), - * TK_AgCl (NTK),TK_CdCl (NTK),TK_InCl (NTK),TK_SnCl (NTK), - * TK_SbCl (NTK),TK_ICl (NTK),TK_CsCl (NTK),TK_BaCl (NTK), - * TK_YbCl (NTK),TK_AuCl (NTK),TK_HgCl (NTK),TK_TlCl (NTK), - * TK_PbCl (NTK),TK_AlSe (NTK),TK_SiSe (NTK),TK_GeSe (NTK), - * TK_KBr (NTK),TK_SiTe (NTK),TK_GeTe (NTK),TK_KI (NTK) - REAL*8 K_H2 (NTK), K_Li2 (NTK), K_B2 (NTK), - * K_C2 (NTK), K_N2 (NTK), K_O2 (NTK), K_F2 (NTK), - * K_Na2 (NTK), K_Mg2 (NTK), K_Al2 (NTK), K_Si2 (NTK), - * K_P2 (NTK), K_S2 (NTK), K_Cl2 (NTK), K_K2 (NTK), - * K_Cu2 (NTK), K_As2 (NTK), K_Se2 (NTK), K_Sb2 (NTK), - * K_Te2 (NTK), K_I2 (NTK), K_Cs2 (NTK), K_H2p (NTK), - * K_He2p (NTK), K_C2p (NTK), K_N2p (NTK), K_O2p (NTK), - * K_Ne2p (NTK), K_P2p (NTK), K_S2p (NTK), K_H2m (NTK), - * K_C2m (NTK), K_LiH (NTK), K_BeH (NTK), K_BH (NTK), - * K_CH (NTK), K_NH (NTK), K_OH (NTK), K_HF (NTK), - * K_NaH (NTK), K_MgH (NTK), K_AlH (NTK), K_SiH (NTK), - * K_PH (NTK), K_HS (NTK), K_HCl (NTK), K_KH (NTK), - * K_CaH (NTK), K_TiH (NTK), K_CrH (NTK), K_MnH (NTK), - * K_FeH (NTK), K_CoH (NTK), K_NiH (NTK), K_CuH (NTK), - * K_ZnH (NTK), K_GaH (NTK), K_GeH (NTK), K_AsH (NTK), - * K_SeH (NTK), K_HBr (NTK), K_RbH (NTK), K_SrH (NTK), - * K_AgH (NTK), K_CdH (NTK), K_InH (NTK), K_SnH (NTK), - * K_SbH (NTK), K_TeH (NTK), K_HI (NTK), K_CsH (NTK), - * K_BaH (NTK), K_YbH (NTK), K_PtH (NTK), K_AuH (NTK), - * K_HgH (NTK), K_TlH (NTK), K_PbH (NTK), K_BiH (NTK), - * K_HeHp (NTK), K_BeHp (NTK), K_CHp (NTK), K_NHp (NTK), - * K_OHp (NTK), K_HFp (NTK), K_NeHp (NTK), K_MgHp (NTK), - * K_AlHp (NTK), K_SiHp (NTK), K_PHp (NTK), K_SHp (NTK), - * K_HClp (NTK), K_ZnHp (NTK), K_HBrp (NTK), K_CdHp (NTK), - * K_HgHp (NTK), K_CHm (NTK), K_OHm (NTK), K_SiHm (NTK), - * K_HSm (NTK), K_CN (NTK), K_CO (NTK), K_CF (NTK), - * K_SiC (NTK), K_CP (NTK), K_CS (NTK), K_CCl (NTK), - * K_CSe (NTK), K_CBr (NTK), K_RhC (NTK), K_IrC (NTK), - * K_PtC (NTK), K_CNp (NTK), K_COp (NTK), K_CNm (NTK), - * K_CSm (NTK), K_BN (NTK), K_NO (NTK), K_NF (NTK), - * K_AlN (NTK), K_SiN (NTK), K_PN (NTK), K_NS (NTK), - * K_NCl (NTK), K_TiN (NTK), K_AsN (NTK), K_SeN (NTK), - * K_ZrN (NTK), K_NOp (NTK), K_NSp (NTK), K_LiO (NTK), - * K_BeO (NTK), K_BO (NTK), K_FO (NTK), K_NaO (NTK), - * K_MgO (NTK), K_AlO (NTK), K_SiO (NTK), K_PO (NTK), - * K_SO (NTK), K_ClO (NTK), K_KO (NTK), K_CaO (NTK), - * K_ScO (NTK), K_TiO (NTK), K_VO (NTK), K_CrO (NTK), - * K_MnO (NTK), K_FeO (NTK), K_NiO (NTK), K_CuO (NTK), - * K_GaO (NTK), K_GeO (NTK), K_AsO (NTK), K_SeO (NTK), - * K_BrO (NTK), K_RbO (NTK), K_SrO (NTK), K_YO (NTK), - * K_ZrO (NTK), K_NbO (NTK), K_InO (NTK), K_SnO (NTK), - * K_SbO (NTK), K_TeO (NTK), K_IO (NTK), K_BaO (NTK), - * K_LaO (NTK), K_TbO (NTK), K_LuO (NTK), K_HfO (NTK), - * K_TaO (NTK), K_WO (NTK), K_PtO (NTK), K_PbO (NTK), - * K_BiO (NTK), K_ThO (NTK), K_BOp (NTK), K_SiOp (NTK), - * K_POp (NTK), K_SOp (NTK), K_AsOp (NTK), K_TaOp (NTK), - * K_FeOm (NTK), K_LiF (NTK), K_BeF (NTK), K_BF (NTK), - * K_NaF (NTK), K_MgF (NTK), K_AlF (NTK), K_SiF (NTK), - * K_PF (NTK), K_SF (NTK), K_KF (NTK), K_CaF (NTK), - * K_ScF (NTK), K_MnF (NTK), K_NiF (NTK), K_CuF (NTK), - * K_ZnF (NTK), K_GaF (NTK), K_GeF (NTK), K_AsF (NTK), - * K_SeF (NTK), K_BrF (NTK), K_RbF (NTK), K_SrF (NTK), - * K_YF (NTK), K_AgF (NTK), K_CdF (NTK), K_InF (NTK), - * K_SnF (NTK), K_SbF (NTK), K_IF (NTK), K_CsF (NTK), - * K_BaF (NTK), K_LaF (NTK), K_HoF (NTK), K_YbF (NTK), - * K_LuF (NTK), K_HgF (NTK), K_TlF (NTK), K_PbF (NTK), - * K_LiNa (NTK), K_AsP (NTK), K_SbP (NTK), K_BeS (NTK), - * K_BS (NTK), K_MgS (NTK), K_AlS (NTK), K_SiS (NTK), - * K_PS (NTK), K_CaS (NTK), K_ScS (NTK), K_TiS (NTK), - * K_CrS (NTK), K_CuS (NTK), K_GeS (NTK), K_AsS (NTK), - * K_SeS (NTK), K_SrS (NTK), K_YS (NTK), K_SnS (NTK), - * K_TeS (NTK), K_BaS (NTK), K_LaS (NTK), K_PbS (NTK), - * K_BiS (NTK), K_LiCl (NTK), K_BeCl (NTK), K_BCl (NTK), - * K_NaCl (NTK), K_MgCl (NTK), K_AlCl (NTK), K_SiCl (NTK), - * K_PCl (NTK), K_KCl (NTK), K_CaCl (NTK), K_ScCl (NTK), - * K_MnCl (NTK), K_FeCl (NTK), K_CuCl (NTK), K_ZnCl (NTK), - * K_GaCl (NTK), K_GeCl (NTK), K_AsCl (NTK), K_SeCl (NTK), - * K_BrCl (NTK), K_RbCl (NTK), K_SrCl (NTK), K_YCl (NTK), - * K_AgCl (NTK), K_CdCl (NTK), K_InCl (NTK), K_SnCl (NTK), - * K_SbCl (NTK), K_ICl (NTK), K_CsCl (NTK), K_BaCl (NTK), - * K_YbCl (NTK), K_AuCl (NTK), K_HgCl (NTK), K_TlCl (NTK), - * K_PbCl (NTK), K_AlSe (NTK), K_SiSe (NTK), K_GeSe (NTK), - * K_KBr (NTK), K_SiTe (NTK), K_GeTe (NTK), K_KI (NTK) - EQUIVALENCE (TQ(1, 1),TQ_H2 ),(TQ(1, 2),TQ_Li2 ) - EQUIVALENCE (TQ(1, 3),TQ_B2 ),(TQ(1, 4),TQ_C2 ) - EQUIVALENCE (TQ(1, 5),TQ_N2 ),(TQ(1, 6),TQ_O2 ) - EQUIVALENCE (TQ(1, 7),TQ_F2 ),(TQ(1, 8),TQ_Na2 ) - EQUIVALENCE (TQ(1, 9),TQ_Mg2 ),(TQ(1, 10),TQ_Al2 ) - EQUIVALENCE (TQ(1, 11),TQ_Si2 ),(TQ(1, 12),TQ_P2 ) - EQUIVALENCE (TQ(1, 13),TQ_S2 ),(TQ(1, 14),TQ_Cl2 ) - EQUIVALENCE (TQ(1, 15),TQ_K2 ),(TQ(1, 16),TQ_Cu2 ) - EQUIVALENCE (TQ(1, 17),TQ_As2 ),(TQ(1, 18),TQ_Se2 ) - EQUIVALENCE (TQ(1, 19),TQ_Sb2 ),(TQ(1, 20),TQ_Te2 ) - EQUIVALENCE (TQ(1, 21),TQ_I2 ),(TQ(1, 22),TQ_Cs2 ) - EQUIVALENCE (TQ(1, 23),TQ_H2p ),(TQ(1, 24),TQ_He2p ) - EQUIVALENCE (TQ(1, 25),TQ_C2p ),(TQ(1, 26),TQ_N2p ) - EQUIVALENCE (TQ(1, 27),TQ_O2p ),(TQ(1, 28),TQ_Ne2p ) - EQUIVALENCE (TQ(1, 29),TQ_P2p ),(TQ(1, 30),TQ_S2p ) - EQUIVALENCE (TQ(1, 31),TQ_H2m ),(TQ(1, 32),TQ_C2m ) - EQUIVALENCE (TQ(1, 33),TQ_LiH ),(TQ(1, 34),TQ_BeH ) - EQUIVALENCE (TQ(1, 35),TQ_BH ),(TQ(1, 36),TQ_CH ) - EQUIVALENCE (TQ(1, 37),TQ_NH ),(TQ(1, 38),TQ_OH ) - EQUIVALENCE (TQ(1, 39),TQ_HF ),(TQ(1, 40),TQ_NaH ) - EQUIVALENCE (TQ(1, 41),TQ_MgH ),(TQ(1, 42),TQ_AlH ) - EQUIVALENCE (TQ(1, 43),TQ_SiH ),(TQ(1, 44),TQ_PH ) - EQUIVALENCE (TQ(1, 45),TQ_HS ),(TQ(1, 46),TQ_HCl ) - EQUIVALENCE (TQ(1, 47),TQ_KH ),(TQ(1, 48),TQ_CaH ) - EQUIVALENCE (TQ(1, 49),TQ_TiH ),(TQ(1, 50),TQ_CrH ) - EQUIVALENCE (TQ(1, 51),TQ_MnH ),(TQ(1, 52),TQ_FeH ) - EQUIVALENCE (TQ(1, 53),TQ_CoH ),(TQ(1, 54),TQ_NiH ) - EQUIVALENCE (TQ(1, 55),TQ_CuH ),(TQ(1, 56),TQ_ZnH ) - EQUIVALENCE (TQ(1, 57),TQ_GaH ),(TQ(1, 58),TQ_GeH ) - EQUIVALENCE (TQ(1, 59),TQ_AsH ),(TQ(1, 60),TQ_SeH ) - EQUIVALENCE (TQ(1, 61),TQ_HBr ),(TQ(1, 62),TQ_RbH ) - EQUIVALENCE (TQ(1, 63),TQ_SrH ),(TQ(1, 64),TQ_AgH ) - EQUIVALENCE (TQ(1, 65),TQ_CdH ),(TQ(1, 66),TQ_InH ) - EQUIVALENCE (TQ(1, 67),TQ_SnH ),(TQ(1, 68),TQ_SbH ) - EQUIVALENCE (TQ(1, 69),TQ_TeH ),(TQ(1, 70),TQ_HI ) - EQUIVALENCE (TQ(1, 71),TQ_CsH ),(TQ(1, 72),TQ_BaH ) - EQUIVALENCE (TQ(1, 73),TQ_YbH ),(TQ(1, 74),TQ_PtH ) - EQUIVALENCE (TQ(1, 75),TQ_AuH ),(TQ(1, 76),TQ_HgH ) - EQUIVALENCE (TQ(1, 77),TQ_TlH ),(TQ(1, 78),TQ_PbH ) - EQUIVALENCE (TQ(1, 79),TQ_BiH ),(TQ(1, 80),TQ_HeHp ) - EQUIVALENCE (TQ(1, 81),TQ_BeHp ),(TQ(1, 82),TQ_CHp ) - EQUIVALENCE (TQ(1, 83),TQ_NHp ),(TQ(1, 84),TQ_OHp ) - EQUIVALENCE (TQ(1, 85),TQ_HFp ),(TQ(1, 86),TQ_NeHp ) - EQUIVALENCE (TQ(1, 87),TQ_MgHp ),(TQ(1, 88),TQ_AlHp ) - EQUIVALENCE (TQ(1, 89),TQ_SiHp ),(TQ(1, 90),TQ_PHp ) - EQUIVALENCE (TQ(1, 91),TQ_SHp ),(TQ(1, 92),TQ_HClp ) - EQUIVALENCE (TQ(1, 93),TQ_ZnHp ),(TQ(1, 94),TQ_HBrp ) - EQUIVALENCE (TQ(1, 95),TQ_CdHp ),(TQ(1, 96),TQ_HgHp ) - EQUIVALENCE (TQ(1, 97),TQ_CHm ),(TQ(1, 98),TQ_OHm ) - EQUIVALENCE (TQ(1, 99),TQ_SiHm ),(TQ(1,100),TQ_HSm ) - EQUIVALENCE (TQ(1,101),TQ_CN ),(TQ(1,102),TQ_CO ) - EQUIVALENCE (TQ(1,103),TQ_CF ),(TQ(1,104),TQ_SiC ) - EQUIVALENCE (TQ(1,105),TQ_CP ),(TQ(1,106),TQ_CS ) - EQUIVALENCE (TQ(1,107),TQ_CCl ),(TQ(1,108),TQ_CSe ) - EQUIVALENCE (TQ(1,109),TQ_CBr ),(TQ(1,110),TQ_RhC ) - EQUIVALENCE (TQ(1,111),TQ_IrC ),(TQ(1,112),TQ_PtC ) - EQUIVALENCE (TQ(1,113),TQ_CNp ),(TQ(1,114),TQ_COp ) - EQUIVALENCE (TQ(1,115),TQ_CNm ),(TQ(1,116),TQ_CSm ) - EQUIVALENCE (TQ(1,117),TQ_BN ),(TQ(1,118),TQ_NO ) - EQUIVALENCE (TQ(1,119),TQ_NF ),(TQ(1,120),TQ_AlN ) - EQUIVALENCE (TQ(1,121),TQ_SiN ),(TQ(1,122),TQ_PN ) - EQUIVALENCE (TQ(1,123),TQ_NS ),(TQ(1,124),TQ_NCl ) - EQUIVALENCE (TQ(1,125),TQ_TiN ),(TQ(1,126),TQ_AsN ) - EQUIVALENCE (TQ(1,127),TQ_SeN ),(TQ(1,128),TQ_ZrN ) - EQUIVALENCE (TQ(1,129),TQ_NOp ),(TQ(1,130),TQ_NSp ) - EQUIVALENCE (TQ(1,131),TQ_LiO ),(TQ(1,132),TQ_BeO ) - EQUIVALENCE (TQ(1,133),TQ_BO ),(TQ(1,134),TQ_FO ) - EQUIVALENCE (TQ(1,135),TQ_NaO ),(TQ(1,136),TQ_MgO ) - EQUIVALENCE (TQ(1,137),TQ_AlO ),(TQ(1,138),TQ_SiO ) - EQUIVALENCE (TQ(1,139),TQ_PO ),(TQ(1,140),TQ_SO ) - EQUIVALENCE (TQ(1,141),TQ_ClO ),(TQ(1,142),TQ_KO ) - EQUIVALENCE (TQ(1,143),TQ_CaO ),(TQ(1,144),TQ_ScO ) - EQUIVALENCE (TQ(1,145),TQ_TiO ),(TQ(1,146),TQ_VO ) - EQUIVALENCE (TQ(1,147),TQ_CrO ),(TQ(1,148),TQ_MnO ) - EQUIVALENCE (TQ(1,149),TQ_FeO ),(TQ(1,150),TQ_NiO ) - EQUIVALENCE (TQ(1,151),TQ_CuO ),(TQ(1,152),TQ_GaO ) - EQUIVALENCE (TQ(1,153),TQ_GeO ),(TQ(1,154),TQ_AsO ) - EQUIVALENCE (TQ(1,155),TQ_SeO ),(TQ(1,156),TQ_BrO ) - EQUIVALENCE (TQ(1,157),TQ_RbO ),(TQ(1,158),TQ_SrO ) - EQUIVALENCE (TQ(1,159),TQ_YO ),(TQ(1,160),TQ_ZrO ) - EQUIVALENCE (TQ(1,161),TQ_NbO ),(TQ(1,162),TQ_InO ) - EQUIVALENCE (TQ(1,163),TQ_SnO ),(TQ(1,164),TQ_SbO ) - EQUIVALENCE (TQ(1,165),TQ_TeO ),(TQ(1,166),TQ_IO ) - EQUIVALENCE (TQ(1,167),TQ_BaO ),(TQ(1,168),TQ_LaO ) - EQUIVALENCE (TQ(1,169),TQ_TbO ),(TQ(1,170),TQ_LuO ) - EQUIVALENCE (TQ(1,171),TQ_HfO ),(TQ(1,172),TQ_TaO ) - EQUIVALENCE (TQ(1,173),TQ_WO ),(TQ(1,174),TQ_PtO ) - EQUIVALENCE (TQ(1,175),TQ_PbO ),(TQ(1,176),TQ_BiO ) - EQUIVALENCE (TQ(1,177),TQ_ThO ),(TQ(1,178),TQ_BOp ) - EQUIVALENCE (TQ(1,179),TQ_SiOp ),(TQ(1,180),TQ_POp ) - EQUIVALENCE (TQ(1,181),TQ_SOp ),(TQ(1,182),TQ_AsOp ) - EQUIVALENCE (TQ(1,183),TQ_TaOp ),(TQ(1,184),TQ_FeOm ) - EQUIVALENCE (TQ(1,185),TQ_LiF ),(TQ(1,186),TQ_BeF ) - EQUIVALENCE (TQ(1,187),TQ_BF ),(TQ(1,188),TQ_NaF ) - EQUIVALENCE (TQ(1,189),TQ_MgF ),(TQ(1,190),TQ_AlF ) - EQUIVALENCE (TQ(1,191),TQ_SiF ),(TQ(1,192),TQ_PF ) - EQUIVALENCE (TQ(1,193),TQ_SF ),(TQ(1,194),TQ_KF ) - EQUIVALENCE (TQ(1,195),TQ_CaF ),(TQ(1,196),TQ_ScF ) - EQUIVALENCE (TQ(1,197),TQ_MnF ),(TQ(1,198),TQ_NiF ) - EQUIVALENCE (TQ(1,199),TQ_CuF ),(TQ(1,200),TQ_ZnF ) - EQUIVALENCE (TQ(1,201),TQ_GaF ),(TQ(1,202),TQ_GeF ) - EQUIVALENCE (TQ(1,203),TQ_AsF ),(TQ(1,204),TQ_SeF ) - EQUIVALENCE (TQ(1,205),TQ_BrF ),(TQ(1,206),TQ_RbF ) - EQUIVALENCE (TQ(1,207),TQ_SrF ),(TQ(1,208),TQ_YF ) - EQUIVALENCE (TQ(1,209),TQ_AgF ),(TQ(1,210),TQ_CdF ) - EQUIVALENCE (TQ(1,211),TQ_InF ),(TQ(1,212),TQ_SnF ) - EQUIVALENCE (TQ(1,213),TQ_SbF ),(TQ(1,214),TQ_IF ) - EQUIVALENCE (TQ(1,215),TQ_CsF ),(TQ(1,216),TQ_BaF ) - EQUIVALENCE (TQ(1,217),TQ_LaF ),(TQ(1,218),TQ_HoF ) - EQUIVALENCE (TQ(1,219),TQ_YbF ),(TQ(1,220),TQ_LuF ) - EQUIVALENCE (TQ(1,221),TQ_HgF ),(TQ(1,222),TQ_TlF ) - EQUIVALENCE (TQ(1,223),TQ_PbF ),(TQ(1,224),TQ_LiNa ) - EQUIVALENCE (TQ(1,225),TQ_AsP ),(TQ(1,226),TQ_SbP ) - EQUIVALENCE (TQ(1,227),TQ_BeS ),(TQ(1,228),TQ_BS ) - EQUIVALENCE (TQ(1,229),TQ_MgS ),(TQ(1,230),TQ_AlS ) - EQUIVALENCE (TQ(1,231),TQ_SiS ),(TQ(1,232),TQ_PS ) - EQUIVALENCE (TQ(1,233),TQ_CaS ),(TQ(1,234),TQ_ScS ) - EQUIVALENCE (TQ(1,235),TQ_TiS ),(TQ(1,236),TQ_CrS ) - EQUIVALENCE (TQ(1,237),TQ_CuS ),(TQ(1,238),TQ_GeS ) - EQUIVALENCE (TQ(1,239),TQ_AsS ),(TQ(1,240),TQ_SeS ) - EQUIVALENCE (TQ(1,241),TQ_SrS ),(TQ(1,242),TQ_YS ) - EQUIVALENCE (TQ(1,243),TQ_SnS ),(TQ(1,244),TQ_TeS ) - EQUIVALENCE (TQ(1,245),TQ_BaS ),(TQ(1,246),TQ_LaS ) - EQUIVALENCE (TQ(1,247),TQ_PbS ),(TQ(1,248),TQ_BiS ) - EQUIVALENCE (TQ(1,249),TQ_LiCl ),(TQ(1,250),TQ_BeCl ) - EQUIVALENCE (TQ(1,251),TQ_BCl ),(TQ(1,252),TQ_NaCl ) - EQUIVALENCE (TQ(1,253),TQ_MgCl ),(TQ(1,254),TQ_AlCl ) - EQUIVALENCE (TQ(1,255),TQ_SiCl ),(TQ(1,256),TQ_PCl ) - EQUIVALENCE (TQ(1,257),TQ_KCl ),(TQ(1,258),TQ_CaCl ) - EQUIVALENCE (TQ(1,259),TQ_ScCl ),(TQ(1,260),TQ_MnCl ) - EQUIVALENCE (TQ(1,261),TQ_FeCl ),(TQ(1,262),TQ_CuCl ) - EQUIVALENCE (TQ(1,263),TQ_ZnCl ),(TQ(1,264),TQ_GaCl ) - EQUIVALENCE (TQ(1,265),TQ_GeCl ),(TQ(1,266),TQ_AsCl ) - EQUIVALENCE (TQ(1,267),TQ_SeCl ),(TQ(1,268),TQ_BrCl ) - EQUIVALENCE (TQ(1,269),TQ_RbCl ),(TQ(1,270),TQ_SrCl ) - EQUIVALENCE (TQ(1,271),TQ_YCl ),(TQ(1,272),TQ_AgCl ) - EQUIVALENCE (TQ(1,273),TQ_CdCl ),(TQ(1,274),TQ_InCl ) - EQUIVALENCE (TQ(1,275),TQ_SnCl ),(TQ(1,276),TQ_SbCl ) - EQUIVALENCE (TQ(1,277),TQ_ICl ),(TQ(1,278),TQ_CsCl ) - EQUIVALENCE (TQ(1,279),TQ_BaCl ),(TQ(1,280),TQ_YbCl ) - EQUIVALENCE (TQ(1,281),TQ_AuCl ),(TQ(1,282),TQ_HgCl ) - EQUIVALENCE (TQ(1,283),TQ_TlCl ),(TQ(1,284),TQ_PbCl ) - EQUIVALENCE (TQ(1,285),TQ_AlSe ),(TQ(1,286),TQ_SiSe ) - EQUIVALENCE (TQ(1,287),TQ_GeSe ),(TQ(1,288),TQ_KBr ) - EQUIVALENCE (TQ(1,289),TQ_SiTe ),(TQ(1,290),TQ_GeTe ) - EQUIVALENCE (TQ(1,291),TQ_KI ) - EQUIVALENCE ( Q(1, 1), Q_H2 ),( Q(1, 2), Q_Li2 ) - EQUIVALENCE ( Q(1, 3), Q_B2 ),( Q(1, 4), Q_C2 ) - EQUIVALENCE ( Q(1, 5), Q_N2 ),( Q(1, 6), Q_O2 ) - EQUIVALENCE ( Q(1, 7), Q_F2 ),( Q(1, 8), Q_Na2 ) - EQUIVALENCE ( Q(1, 9), Q_Mg2 ),( Q(1, 10), Q_Al2 ) - EQUIVALENCE ( Q(1, 11), Q_Si2 ),( Q(1, 12), Q_P2 ) - EQUIVALENCE ( Q(1, 13), Q_S2 ),( Q(1, 14), Q_Cl2 ) - EQUIVALENCE ( Q(1, 15), Q_K2 ),( Q(1, 16), Q_Cu2 ) - EQUIVALENCE ( Q(1, 17), Q_As2 ),( Q(1, 18), Q_Se2 ) - EQUIVALENCE ( Q(1, 19), Q_Sb2 ),( Q(1, 20), Q_Te2 ) - EQUIVALENCE ( Q(1, 21), Q_I2 ),( Q(1, 22), Q_Cs2 ) - EQUIVALENCE ( Q(1, 23), Q_H2p ),( Q(1, 24), Q_He2p ) - EQUIVALENCE ( Q(1, 25), Q_C2p ),( Q(1, 26), Q_N2p ) - EQUIVALENCE ( Q(1, 27), Q_O2p ),( Q(1, 28), Q_Ne2p ) - EQUIVALENCE ( Q(1, 29), Q_P2p ),( Q(1, 30), Q_S2p ) - EQUIVALENCE ( Q(1, 31), Q_H2m ),( Q(1, 32), Q_C2m ) - EQUIVALENCE ( Q(1, 33), Q_LiH ),( Q(1, 34), Q_BeH ) - EQUIVALENCE ( Q(1, 35), Q_BH ),( Q(1, 36), Q_CH ) - EQUIVALENCE ( Q(1, 37), Q_NH ),( Q(1, 38), Q_OH ) - EQUIVALENCE ( Q(1, 39), Q_HF ),( Q(1, 40), Q_NaH ) - EQUIVALENCE ( Q(1, 41), Q_MgH ),( Q(1, 42), Q_AlH ) - EQUIVALENCE ( Q(1, 43), Q_SiH ),( Q(1, 44), Q_PH ) - EQUIVALENCE ( Q(1, 45), Q_HS ),( Q(1, 46), Q_HCl ) - EQUIVALENCE ( Q(1, 47), Q_KH ),( Q(1, 48), Q_CaH ) - EQUIVALENCE ( Q(1, 49), Q_TiH ),( Q(1, 50), Q_CrH ) - EQUIVALENCE ( Q(1, 51), Q_MnH ),( Q(1, 52), Q_FeH ) - EQUIVALENCE ( Q(1, 53), Q_CoH ),( Q(1, 54), Q_NiH ) - EQUIVALENCE ( Q(1, 55), Q_CuH ),( Q(1, 56), Q_ZnH ) - EQUIVALENCE ( Q(1, 57), Q_GaH ),( Q(1, 58), Q_GeH ) - EQUIVALENCE ( Q(1, 59), Q_AsH ),( Q(1, 60), Q_SeH ) - EQUIVALENCE ( Q(1, 61), Q_HBr ),( Q(1, 62), Q_RbH ) - EQUIVALENCE ( Q(1, 63), Q_SrH ),( Q(1, 64), Q_AgH ) - EQUIVALENCE ( Q(1, 65), Q_CdH ),( Q(1, 66), Q_InH ) - EQUIVALENCE ( Q(1, 67), Q_SnH ),( Q(1, 68), Q_SbH ) - EQUIVALENCE ( Q(1, 69), Q_TeH ),( Q(1, 70), Q_HI ) - EQUIVALENCE ( Q(1, 71), Q_CsH ),( Q(1, 72), Q_BaH ) - EQUIVALENCE ( Q(1, 73), Q_YbH ),( Q(1, 74), Q_PtH ) - EQUIVALENCE ( Q(1, 75), Q_AuH ),( Q(1, 76), Q_HgH ) - EQUIVALENCE ( Q(1, 77), Q_TlH ),( Q(1, 78), Q_PbH ) - EQUIVALENCE ( Q(1, 79), Q_BiH ),( Q(1, 80), Q_HeHp ) - EQUIVALENCE ( Q(1, 81), Q_BeHp ),( Q(1, 82), Q_CHp ) - EQUIVALENCE ( Q(1, 83), Q_NHp ),( Q(1, 84), Q_OHp ) - EQUIVALENCE ( Q(1, 85), Q_HFp ),( Q(1, 86), Q_NeHp ) - EQUIVALENCE ( Q(1, 87), Q_MgHp ),( Q(1, 88), Q_AlHp ) - EQUIVALENCE ( Q(1, 89), Q_SiHp ),( Q(1, 90), Q_PHp ) - EQUIVALENCE ( Q(1, 91), Q_SHp ),( Q(1, 92), Q_HClp ) - EQUIVALENCE ( Q(1, 93), Q_ZnHp ),( Q(1, 94), Q_HBrp ) - EQUIVALENCE ( Q(1, 95), Q_CdHp ),( Q(1, 96), Q_HgHp ) - EQUIVALENCE ( Q(1, 97), Q_CHm ),( Q(1, 98), Q_OHm ) - EQUIVALENCE ( Q(1, 99), Q_SiHm ),( Q(1,100), Q_HSm ) - EQUIVALENCE ( Q(1,101), Q_CN ),( Q(1,102), Q_CO ) - EQUIVALENCE ( Q(1,103), Q_CF ),( Q(1,104), Q_SiC ) - EQUIVALENCE ( Q(1,105), Q_CP ),( Q(1,106), Q_CS ) - EQUIVALENCE ( Q(1,107), Q_CCl ),( Q(1,108), Q_CSe ) - EQUIVALENCE ( Q(1,109), Q_CBr ),( Q(1,110), Q_RhC ) - EQUIVALENCE ( Q(1,111), Q_IrC ),( Q(1,112), Q_PtC ) - EQUIVALENCE ( Q(1,113), Q_CNp ),( Q(1,114), Q_COp ) - EQUIVALENCE ( Q(1,115), Q_CNm ),( Q(1,116), Q_CSm ) - EQUIVALENCE ( Q(1,117), Q_BN ),( Q(1,118), Q_NO ) - EQUIVALENCE ( Q(1,119), Q_NF ),( Q(1,120), Q_AlN ) - EQUIVALENCE ( Q(1,121), Q_SiN ),( Q(1,122), Q_PN ) - EQUIVALENCE ( Q(1,123), Q_NS ),( Q(1,124), Q_NCl ) - EQUIVALENCE ( Q(1,125), Q_TiN ),( Q(1,126), Q_AsN ) - EQUIVALENCE ( Q(1,127), Q_SeN ),( Q(1,128), Q_ZrN ) - EQUIVALENCE ( Q(1,129), Q_NOp ),( Q(1,130), Q_NSp ) - EQUIVALENCE ( Q(1,131), Q_LiO ),( Q(1,132), Q_BeO ) - EQUIVALENCE ( Q(1,133), Q_BO ),( Q(1,134), Q_FO ) - EQUIVALENCE ( Q(1,135), Q_NaO ),( Q(1,136), Q_MgO ) - EQUIVALENCE ( Q(1,137), Q_AlO ),( Q(1,138), Q_SiO ) - EQUIVALENCE ( Q(1,139), Q_PO ),( Q(1,140), Q_SO ) - EQUIVALENCE ( Q(1,141), Q_ClO ),( Q(1,142), Q_KO ) - EQUIVALENCE ( Q(1,143), Q_CaO ),( Q(1,144), Q_ScO ) - EQUIVALENCE ( Q(1,145), Q_TiO ),( Q(1,146), Q_VO ) - EQUIVALENCE ( Q(1,147), Q_CrO ),( Q(1,148), Q_MnO ) - EQUIVALENCE ( Q(1,149), Q_FeO ),( Q(1,150), Q_NiO ) - EQUIVALENCE ( Q(1,151), Q_CuO ),( Q(1,152), Q_GaO ) - EQUIVALENCE ( Q(1,153), Q_GeO ),( Q(1,154), Q_AsO ) - EQUIVALENCE ( Q(1,155), Q_SeO ),( Q(1,156), Q_BrO ) - EQUIVALENCE ( Q(1,157), Q_RbO ),( Q(1,158), Q_SrO ) - EQUIVALENCE ( Q(1,159), Q_YO ),( Q(1,160), Q_ZrO ) - EQUIVALENCE ( Q(1,161), Q_NbO ),( Q(1,162), Q_InO ) - EQUIVALENCE ( Q(1,163), Q_SnO ),( Q(1,164), Q_SbO ) - EQUIVALENCE ( Q(1,165), Q_TeO ),( Q(1,166), Q_IO ) - EQUIVALENCE ( Q(1,167), Q_BaO ),( Q(1,168), Q_LaO ) - EQUIVALENCE ( Q(1,169), Q_TbO ),( Q(1,170), Q_LuO ) - EQUIVALENCE ( Q(1,171), Q_HfO ),( Q(1,172), Q_TaO ) - EQUIVALENCE ( Q(1,173), Q_WO ),( Q(1,174), Q_PtO ) - EQUIVALENCE ( Q(1,175), Q_PbO ),( Q(1,176), Q_BiO ) - EQUIVALENCE ( Q(1,177), Q_ThO ),( Q(1,178), Q_BOp ) - EQUIVALENCE ( Q(1,179), Q_SiOp ),( Q(1,180), Q_POp ) - EQUIVALENCE ( Q(1,181), Q_SOp ),( Q(1,182), Q_AsOp ) - EQUIVALENCE ( Q(1,183), Q_TaOp ),( Q(1,184), Q_FeOm ) - EQUIVALENCE ( Q(1,185), Q_LiF ),( Q(1,186), Q_BeF ) - EQUIVALENCE ( Q(1,187), Q_BF ),( Q(1,188), Q_NaF ) - EQUIVALENCE ( Q(1,189), Q_MgF ),( Q(1,190), Q_AlF ) - EQUIVALENCE ( Q(1,191), Q_SiF ),( Q(1,192), Q_PF ) - EQUIVALENCE ( Q(1,193), Q_SF ),( Q(1,194), Q_KF ) - EQUIVALENCE ( Q(1,195), Q_CaF ),( Q(1,196), Q_ScF ) - EQUIVALENCE ( Q(1,197), Q_MnF ),( Q(1,198), Q_NiF ) - EQUIVALENCE ( Q(1,199), Q_CuF ),( Q(1,200), Q_ZnF ) - EQUIVALENCE ( Q(1,201), Q_GaF ),( Q(1,202), Q_GeF ) - EQUIVALENCE ( Q(1,203), Q_AsF ),( Q(1,204), Q_SeF ) - EQUIVALENCE ( Q(1,205), Q_BrF ),( Q(1,206), Q_RbF ) - EQUIVALENCE ( Q(1,207), Q_SrF ),( Q(1,208), Q_YF ) - EQUIVALENCE ( Q(1,209), Q_AgF ),( Q(1,210), Q_CdF ) - EQUIVALENCE ( Q(1,211), Q_InF ),( Q(1,212), Q_SnF ) - EQUIVALENCE ( Q(1,213), Q_SbF ),( Q(1,214), Q_IF ) - EQUIVALENCE ( Q(1,215), Q_CsF ),( Q(1,216), Q_BaF ) - EQUIVALENCE ( Q(1,217), Q_LaF ),( Q(1,218), Q_HoF ) - EQUIVALENCE ( Q(1,219), Q_YbF ),( Q(1,220), Q_LuF ) - EQUIVALENCE ( Q(1,221), Q_HgF ),( Q(1,222), Q_TlF ) - EQUIVALENCE ( Q(1,223), Q_PbF ),( Q(1,224), Q_LiNa ) - EQUIVALENCE ( Q(1,225), Q_AsP ),( Q(1,226), Q_SbP ) - EQUIVALENCE ( Q(1,227), Q_BeS ),( Q(1,228), Q_BS ) - EQUIVALENCE ( Q(1,229), Q_MgS ),( Q(1,230), Q_AlS ) - EQUIVALENCE ( Q(1,231), Q_SiS ),( Q(1,232), Q_PS ) - EQUIVALENCE ( Q(1,233), Q_CaS ),( Q(1,234), Q_ScS ) - EQUIVALENCE ( Q(1,235), Q_TiS ),( Q(1,236), Q_CrS ) - EQUIVALENCE ( Q(1,237), Q_CuS ),( Q(1,238), Q_GeS ) - EQUIVALENCE ( Q(1,239), Q_AsS ),( Q(1,240), Q_SeS ) - EQUIVALENCE ( Q(1,241), Q_SrS ),( Q(1,242), Q_YS ) - EQUIVALENCE ( Q(1,243), Q_SnS ),( Q(1,244), Q_TeS ) - EQUIVALENCE ( Q(1,245), Q_BaS ),( Q(1,246), Q_LaS ) - EQUIVALENCE ( Q(1,247), Q_PbS ),( Q(1,248), Q_BiS ) - EQUIVALENCE ( Q(1,249), Q_LiCl ),( Q(1,250), Q_BeCl ) - EQUIVALENCE ( Q(1,251), Q_BCl ),( Q(1,252), Q_NaCl ) - EQUIVALENCE ( Q(1,253), Q_MgCl ),( Q(1,254), Q_AlCl ) - EQUIVALENCE ( Q(1,255), Q_SiCl ),( Q(1,256), Q_PCl ) - EQUIVALENCE ( Q(1,257), Q_KCl ),( Q(1,258), Q_CaCl ) - EQUIVALENCE ( Q(1,259), Q_ScCl ),( Q(1,260), Q_MnCl ) - EQUIVALENCE ( Q(1,261), Q_FeCl ),( Q(1,262), Q_CuCl ) - EQUIVALENCE ( Q(1,263), Q_ZnCl ),( Q(1,264), Q_GaCl ) - EQUIVALENCE ( Q(1,265), Q_GeCl ),( Q(1,266), Q_AsCl ) - EQUIVALENCE ( Q(1,267), Q_SeCl ),( Q(1,268), Q_BrCl ) - EQUIVALENCE ( Q(1,269), Q_RbCl ),( Q(1,270), Q_SrCl ) - EQUIVALENCE ( Q(1,271), Q_YCl ),( Q(1,272), Q_AgCl ) - EQUIVALENCE ( Q(1,273), Q_CdCl ),( Q(1,274), Q_InCl ) - EQUIVALENCE ( Q(1,275), Q_SnCl ),( Q(1,276), Q_SbCl ) - EQUIVALENCE ( Q(1,277), Q_ICl ),( Q(1,278), Q_CsCl ) - EQUIVALENCE ( Q(1,279), Q_BaCl ),( Q(1,280), Q_YbCl ) - EQUIVALENCE ( Q(1,281), Q_AuCl ),( Q(1,282), Q_HgCl ) - EQUIVALENCE ( Q(1,283), Q_TlCl ),( Q(1,284), Q_PbCl ) - EQUIVALENCE ( Q(1,285), Q_AlSe ),( Q(1,286), Q_SiSe ) - EQUIVALENCE ( Q(1,287), Q_GeSe ),( Q(1,288), Q_KBr ) - EQUIVALENCE ( Q(1,289), Q_SiTe ),( Q(1,290), Q_GeTe ) - EQUIVALENCE ( Q(1,291), Q_KI ) - EQUIVALENCE (TK(1, 1),TK_H2 ),(TK(1, 2),TK_Li2 ) - EQUIVALENCE (TK(1, 3),TK_B2 ),(TK(1, 4),TK_C2 ) - EQUIVALENCE (TK(1, 5),TK_N2 ),(TK(1, 6),TK_O2 ) - EQUIVALENCE (TK(1, 7),TK_F2 ),(TK(1, 8),TK_Na2 ) - EQUIVALENCE (TK(1, 9),TK_Mg2 ),(TK(1, 10),TK_Al2 ) - EQUIVALENCE (TK(1, 11),TK_Si2 ),(TK(1, 12),TK_P2 ) - EQUIVALENCE (TK(1, 13),TK_S2 ),(TK(1, 14),TK_Cl2 ) - EQUIVALENCE (TK(1, 15),TK_K2 ),(TK(1, 16),TK_Cu2 ) - EQUIVALENCE (TK(1, 17),TK_As2 ),(TK(1, 18),TK_Se2 ) - EQUIVALENCE (TK(1, 19),TK_Sb2 ),(TK(1, 20),TK_Te2 ) - EQUIVALENCE (TK(1, 21),TK_I2 ),(TK(1, 22),TK_Cs2 ) - EQUIVALENCE (TK(1, 23),TK_H2p ),(TK(1, 24),TK_He2p ) - EQUIVALENCE (TK(1, 25),TK_C2p ),(TK(1, 26),TK_N2p ) - EQUIVALENCE (TK(1, 27),TK_O2p ),(TK(1, 28),TK_Ne2p ) - EQUIVALENCE (TK(1, 29),TK_P2p ),(TK(1, 30),TK_S2p ) - EQUIVALENCE (TK(1, 31),TK_H2m ),(TK(1, 32),TK_C2m ) - EQUIVALENCE (TK(1, 33),TK_LiH ),(TK(1, 34),TK_BeH ) - EQUIVALENCE (TK(1, 35),TK_BH ),(TK(1, 36),TK_CH ) - EQUIVALENCE (TK(1, 37),TK_NH ),(TK(1, 38),TK_OH ) - EQUIVALENCE (TK(1, 39),TK_HF ),(TK(1, 40),TK_NaH ) - EQUIVALENCE (TK(1, 41),TK_MgH ),(TK(1, 42),TK_AlH ) - EQUIVALENCE (TK(1, 43),TK_SiH ),(TK(1, 44),TK_PH ) - EQUIVALENCE (TK(1, 45),TK_HS ),(TK(1, 46),TK_HCl ) - EQUIVALENCE (TK(1, 47),TK_KH ),(TK(1, 48),TK_CaH ) - EQUIVALENCE (TK(1, 49),TK_TiH ),(TK(1, 50),TK_CrH ) - EQUIVALENCE (TK(1, 51),TK_MnH ),(TK(1, 52),TK_FeH ) - EQUIVALENCE (TK(1, 53),TK_CoH ),(TK(1, 54),TK_NiH ) - EQUIVALENCE (TK(1, 55),TK_CuH ),(TK(1, 56),TK_ZnH ) - EQUIVALENCE (TK(1, 57),TK_GaH ),(TK(1, 58),TK_GeH ) - EQUIVALENCE (TK(1, 59),TK_AsH ),(TK(1, 60),TK_SeH ) - EQUIVALENCE (TK(1, 61),TK_HBr ),(TK(1, 62),TK_RbH ) - EQUIVALENCE (TK(1, 63),TK_SrH ),(TK(1, 64),TK_AgH ) - EQUIVALENCE (TK(1, 65),TK_CdH ),(TK(1, 66),TK_InH ) - EQUIVALENCE (TK(1, 67),TK_SnH ),(TK(1, 68),TK_SbH ) - EQUIVALENCE (TK(1, 69),TK_TeH ),(TK(1, 70),TK_HI ) - EQUIVALENCE (TK(1, 71),TK_CsH ),(TK(1, 72),TK_BaH ) - EQUIVALENCE (TK(1, 73),TK_YbH ),(TK(1, 74),TK_PtH ) - EQUIVALENCE (TK(1, 75),TK_AuH ),(TK(1, 76),TK_HgH ) - EQUIVALENCE (TK(1, 77),TK_TlH ),(TK(1, 78),TK_PbH ) - EQUIVALENCE (TK(1, 79),TK_BiH ),(TK(1, 80),TK_HeHp ) - EQUIVALENCE (TK(1, 81),TK_BeHp ),(TK(1, 82),TK_CHp ) - EQUIVALENCE (TK(1, 83),TK_NHp ),(TK(1, 84),TK_OHp ) - EQUIVALENCE (TK(1, 85),TK_HFp ),(TK(1, 86),TK_NeHp ) - EQUIVALENCE (TK(1, 87),TK_MgHp ),(TK(1, 88),TK_AlHp ) - EQUIVALENCE (TK(1, 89),TK_SiHp ),(TK(1, 90),TK_PHp ) - EQUIVALENCE (TK(1, 91),TK_SHp ),(TK(1, 92),TK_HClp ) - EQUIVALENCE (TK(1, 93),TK_ZnHp ),(TK(1, 94),TK_HBrp ) - EQUIVALENCE (TK(1, 95),TK_CdHp ),(TK(1, 96),TK_HgHp ) - EQUIVALENCE (TK(1, 97),TK_CHm ),(TK(1, 98),TK_OHm ) - EQUIVALENCE (TK(1, 99),TK_SiHm ),(TK(1,100),TK_HSm ) - EQUIVALENCE (TK(1,101),TK_CN ),(TK(1,102),TK_CO ) - EQUIVALENCE (TK(1,103),TK_CF ),(TK(1,104),TK_SiC ) - EQUIVALENCE (TK(1,105),TK_CP ),(TK(1,106),TK_CS ) - EQUIVALENCE (TK(1,107),TK_CCl ),(TK(1,108),TK_CSe ) - EQUIVALENCE (TK(1,109),TK_CBr ),(TK(1,110),TK_RhC ) - EQUIVALENCE (TK(1,111),TK_IrC ),(TK(1,112),TK_PtC ) - EQUIVALENCE (TK(1,113),TK_CNp ),(TK(1,114),TK_COp ) - EQUIVALENCE (TK(1,115),TK_CNm ),(TK(1,116),TK_CSm ) - EQUIVALENCE (TK(1,117),TK_BN ),(TK(1,118),TK_NO ) - EQUIVALENCE (TK(1,119),TK_NF ),(TK(1,120),TK_AlN ) - EQUIVALENCE (TK(1,121),TK_SiN ),(TK(1,122),TK_PN ) - EQUIVALENCE (TK(1,123),TK_NS ),(TK(1,124),TK_NCl ) - EQUIVALENCE (TK(1,125),TK_TiN ),(TK(1,126),TK_AsN ) - EQUIVALENCE (TK(1,127),TK_SeN ),(TK(1,128),TK_ZrN ) - EQUIVALENCE (TK(1,129),TK_NOp ),(TK(1,130),TK_NSp ) - EQUIVALENCE (TK(1,131),TK_LiO ),(TK(1,132),TK_BeO ) - EQUIVALENCE (TK(1,133),TK_BO ),(TK(1,134),TK_FO ) - EQUIVALENCE (TK(1,135),TK_NaO ),(TK(1,136),TK_MgO ) - EQUIVALENCE (TK(1,137),TK_AlO ),(TK(1,138),TK_SiO ) - EQUIVALENCE (TK(1,139),TK_PO ),(TK(1,140),TK_SO ) - EQUIVALENCE (TK(1,141),TK_ClO ),(TK(1,142),TK_KO ) - EQUIVALENCE (TK(1,143),TK_CaO ),(TK(1,144),TK_ScO ) - EQUIVALENCE (TK(1,145),TK_TiO ),(TK(1,146),TK_VO ) - EQUIVALENCE (TK(1,147),TK_CrO ),(TK(1,148),TK_MnO ) - EQUIVALENCE (TK(1,149),TK_FeO ),(TK(1,150),TK_NiO ) - EQUIVALENCE (TK(1,151),TK_CuO ),(TK(1,152),TK_GaO ) - EQUIVALENCE (TK(1,153),TK_GeO ),(TK(1,154),TK_AsO ) - EQUIVALENCE (TK(1,155),TK_SeO ),(TK(1,156),TK_BrO ) - EQUIVALENCE (TK(1,157),TK_RbO ),(TK(1,158),TK_SrO ) - EQUIVALENCE (TK(1,159),TK_YO ),(TK(1,160),TK_ZrO ) - EQUIVALENCE (TK(1,161),TK_NbO ),(TK(1,162),TK_InO ) - EQUIVALENCE (TK(1,163),TK_SnO ),(TK(1,164),TK_SbO ) - EQUIVALENCE (TK(1,165),TK_TeO ),(TK(1,166),TK_IO ) - EQUIVALENCE (TK(1,167),TK_BaO ),(TK(1,168),TK_LaO ) - EQUIVALENCE (TK(1,169),TK_TbO ),(TK(1,170),TK_LuO ) - EQUIVALENCE (TK(1,171),TK_HfO ),(TK(1,172),TK_TaO ) - EQUIVALENCE (TK(1,173),TK_WO ),(TK(1,174),TK_PtO ) - EQUIVALENCE (TK(1,175),TK_PbO ),(TK(1,176),TK_BiO ) - EQUIVALENCE (TK(1,177),TK_ThO ),(TK(1,178),TK_BOp ) - EQUIVALENCE (TK(1,179),TK_SiOp ),(TK(1,180),TK_POp ) - EQUIVALENCE (TK(1,181),TK_SOp ),(TK(1,182),TK_AsOp ) - EQUIVALENCE (TK(1,183),TK_TaOp ),(TK(1,184),TK_FeOm ) - EQUIVALENCE (TK(1,185),TK_LiF ),(TK(1,186),TK_BeF ) - EQUIVALENCE (TK(1,187),TK_BF ),(TK(1,188),TK_NaF ) - EQUIVALENCE (TK(1,189),TK_MgF ),(TK(1,190),TK_AlF ) - EQUIVALENCE (TK(1,191),TK_SiF ),(TK(1,192),TK_PF ) - EQUIVALENCE (TK(1,193),TK_SF ),(TK(1,194),TK_KF ) - EQUIVALENCE (TK(1,195),TK_CaF ),(TK(1,196),TK_ScF ) - EQUIVALENCE (TK(1,197),TK_MnF ),(TK(1,198),TK_NiF ) - EQUIVALENCE (TK(1,199),TK_CuF ),(TK(1,200),TK_ZnF ) - EQUIVALENCE (TK(1,201),TK_GaF ),(TK(1,202),TK_GeF ) - EQUIVALENCE (TK(1,203),TK_AsF ),(TK(1,204),TK_SeF ) - EQUIVALENCE (TK(1,205),TK_BrF ),(TK(1,206),TK_RbF ) - EQUIVALENCE (TK(1,207),TK_SrF ),(TK(1,208),TK_YF ) - EQUIVALENCE (TK(1,209),TK_AgF ),(TK(1,210),TK_CdF ) - EQUIVALENCE (TK(1,211),TK_InF ),(TK(1,212),TK_SnF ) - EQUIVALENCE (TK(1,213),TK_SbF ),(TK(1,214),TK_IF ) - EQUIVALENCE (TK(1,215),TK_CsF ),(TK(1,216),TK_BaF ) - EQUIVALENCE (TK(1,217),TK_LaF ),(TK(1,218),TK_HoF ) - EQUIVALENCE (TK(1,219),TK_YbF ),(TK(1,220),TK_LuF ) - EQUIVALENCE (TK(1,221),TK_HgF ),(TK(1,222),TK_TlF ) - EQUIVALENCE (TK(1,223),TK_PbF ),(TK(1,224),TK_LiNa ) - EQUIVALENCE (TK(1,225),TK_AsP ),(TK(1,226),TK_SbP ) - EQUIVALENCE (TK(1,227),TK_BeS ),(TK(1,228),TK_BS ) - EQUIVALENCE (TK(1,229),TK_MgS ),(TK(1,230),TK_AlS ) - EQUIVALENCE (TK(1,231),TK_SiS ),(TK(1,232),TK_PS ) - EQUIVALENCE (TK(1,233),TK_CaS ),(TK(1,234),TK_ScS ) - EQUIVALENCE (TK(1,235),TK_TiS ),(TK(1,236),TK_CrS ) - EQUIVALENCE (TK(1,237),TK_CuS ),(TK(1,238),TK_GeS ) - EQUIVALENCE (TK(1,239),TK_AsS ),(TK(1,240),TK_SeS ) - EQUIVALENCE (TK(1,241),TK_SrS ),(TK(1,242),TK_YS ) - EQUIVALENCE (TK(1,243),TK_SnS ),(TK(1,244),TK_TeS ) - EQUIVALENCE (TK(1,245),TK_BaS ),(TK(1,246),TK_LaS ) - EQUIVALENCE (TK(1,247),TK_PbS ),(TK(1,248),TK_BiS ) - EQUIVALENCE (TK(1,249),TK_LiCl ),(TK(1,250),TK_BeCl ) - EQUIVALENCE (TK(1,251),TK_BCl ),(TK(1,252),TK_NaCl ) - EQUIVALENCE (TK(1,253),TK_MgCl ),(TK(1,254),TK_AlCl ) - EQUIVALENCE (TK(1,255),TK_SiCl ),(TK(1,256),TK_PCl ) - EQUIVALENCE (TK(1,257),TK_KCl ),(TK(1,258),TK_CaCl ) - EQUIVALENCE (TK(1,259),TK_ScCl ),(TK(1,260),TK_MnCl ) - EQUIVALENCE (TK(1,261),TK_FeCl ),(TK(1,262),TK_CuCl ) - EQUIVALENCE (TK(1,263),TK_ZnCl ),(TK(1,264),TK_GaCl ) - EQUIVALENCE (TK(1,265),TK_GeCl ),(TK(1,266),TK_AsCl ) - EQUIVALENCE (TK(1,267),TK_SeCl ),(TK(1,268),TK_BrCl ) - EQUIVALENCE (TK(1,269),TK_RbCl ),(TK(1,270),TK_SrCl ) - EQUIVALENCE (TK(1,271),TK_YCl ),(TK(1,272),TK_AgCl ) - EQUIVALENCE (TK(1,273),TK_CdCl ),(TK(1,274),TK_InCl ) - EQUIVALENCE (TK(1,275),TK_SnCl ),(TK(1,276),TK_SbCl ) - EQUIVALENCE (TK(1,277),TK_ICl ),(TK(1,278),TK_CsCl ) - EQUIVALENCE (TK(1,279),TK_BaCl ),(TK(1,280),TK_YbCl ) - EQUIVALENCE (TK(1,281),TK_AuCl ),(TK(1,282),TK_HgCl ) - EQUIVALENCE (TK(1,283),TK_TlCl ),(TK(1,284),TK_PbCl ) - EQUIVALENCE (TK(1,285),TK_AlSe ),(TK(1,286),TK_SiSe ) - EQUIVALENCE (TK(1,287),TK_GeSe ),(TK(1,288),TK_KBr ) - EQUIVALENCE (TK(1,289),TK_SiTe ),(TK(1,290),TK_GeTe ) - EQUIVALENCE (TK(1,291),TK_KI ) - EQUIVALENCE ( K(1, 1), K_H2 ),( K(1, 2), K_Li2 ) - EQUIVALENCE ( K(1, 3), K_B2 ),( K(1, 4), K_C2 ) - EQUIVALENCE ( K(1, 5), K_N2 ),( K(1, 6), K_O2 ) - EQUIVALENCE ( K(1, 7), K_F2 ),( K(1, 8), K_Na2 ) - EQUIVALENCE ( K(1, 9), K_Mg2 ),( K(1, 10), K_Al2 ) - EQUIVALENCE ( K(1, 11), K_Si2 ),( K(1, 12), K_P2 ) - EQUIVALENCE ( K(1, 13), K_S2 ),( K(1, 14), K_Cl2 ) - EQUIVALENCE ( K(1, 15), K_K2 ),( K(1, 16), K_Cu2 ) - EQUIVALENCE ( K(1, 17), K_As2 ),( K(1, 18), K_Se2 ) - EQUIVALENCE ( K(1, 19), K_Sb2 ),( K(1, 20), K_Te2 ) - EQUIVALENCE ( K(1, 21), K_I2 ),( K(1, 22), K_Cs2 ) - EQUIVALENCE ( K(1, 23), K_H2p ),( K(1, 24), K_He2p ) - EQUIVALENCE ( K(1, 25), K_C2p ),( K(1, 26), K_N2p ) - EQUIVALENCE ( K(1, 27), K_O2p ),( K(1, 28), K_Ne2p ) - EQUIVALENCE ( K(1, 29), K_P2p ),( K(1, 30), K_S2p ) - EQUIVALENCE ( K(1, 31), K_H2m ),( K(1, 32), K_C2m ) - EQUIVALENCE ( K(1, 33), K_LiH ),( K(1, 34), K_BeH ) - EQUIVALENCE ( K(1, 35), K_BH ),( K(1, 36), K_CH ) - EQUIVALENCE ( K(1, 37), K_NH ),( K(1, 38), K_OH ) - EQUIVALENCE ( K(1, 39), K_HF ),( K(1, 40), K_NaH ) - EQUIVALENCE ( K(1, 41), K_MgH ),( K(1, 42), K_AlH ) - EQUIVALENCE ( K(1, 43), K_SiH ),( K(1, 44), K_PH ) - EQUIVALENCE ( K(1, 45), K_HS ),( K(1, 46), K_HCl ) - EQUIVALENCE ( K(1, 47), K_KH ),( K(1, 48), K_CaH ) - EQUIVALENCE ( K(1, 49), K_TiH ),( K(1, 50), K_CrH ) - EQUIVALENCE ( K(1, 51), K_MnH ),( K(1, 52), K_FeH ) - EQUIVALENCE ( K(1, 53), K_CoH ),( K(1, 54), K_NiH ) - EQUIVALENCE ( K(1, 55), K_CuH ),( K(1, 56), K_ZnH ) - EQUIVALENCE ( K(1, 57), K_GaH ),( K(1, 58), K_GeH ) - EQUIVALENCE ( K(1, 59), K_AsH ),( K(1, 60), K_SeH ) - EQUIVALENCE ( K(1, 61), K_HBr ),( K(1, 62), K_RbH ) - EQUIVALENCE ( K(1, 63), K_SrH ),( K(1, 64), K_AgH ) - EQUIVALENCE ( K(1, 65), K_CdH ),( K(1, 66), K_InH ) - EQUIVALENCE ( K(1, 67), K_SnH ),( K(1, 68), K_SbH ) - EQUIVALENCE ( K(1, 69), K_TeH ),( K(1, 70), K_HI ) - EQUIVALENCE ( K(1, 71), K_CsH ),( K(1, 72), K_BaH ) - EQUIVALENCE ( K(1, 73), K_YbH ),( K(1, 74), K_PtH ) - EQUIVALENCE ( K(1, 75), K_AuH ),( K(1, 76), K_HgH ) - EQUIVALENCE ( K(1, 77), K_TlH ),( K(1, 78), K_PbH ) - EQUIVALENCE ( K(1, 79), K_BiH ),( K(1, 80), K_HeHp ) - EQUIVALENCE ( K(1, 81), K_BeHp ),( K(1, 82), K_CHp ) - EQUIVALENCE ( K(1, 83), K_NHp ),( K(1, 84), K_OHp ) - EQUIVALENCE ( K(1, 85), K_HFp ),( K(1, 86), K_NeHp ) - EQUIVALENCE ( K(1, 87), K_MgHp ),( K(1, 88), K_AlHp ) - EQUIVALENCE ( K(1, 89), K_SiHp ),( K(1, 90), K_PHp ) - EQUIVALENCE ( K(1, 91), K_SHp ),( K(1, 92), K_HClp ) - EQUIVALENCE ( K(1, 93), K_ZnHp ),( K(1, 94), K_HBrp ) - EQUIVALENCE ( K(1, 95), K_CdHp ),( K(1, 96), K_HgHp ) - EQUIVALENCE ( K(1, 97), K_CHm ),( K(1, 98), K_OHm ) - EQUIVALENCE ( K(1, 99), K_SiHm ),( K(1,100), K_HSm ) - EQUIVALENCE ( K(1,101), K_CN ),( K(1,102), K_CO ) - EQUIVALENCE ( K(1,103), K_CF ),( K(1,104), K_SiC ) - EQUIVALENCE ( K(1,105), K_CP ),( K(1,106), K_CS ) - EQUIVALENCE ( K(1,107), K_CCl ),( K(1,108), K_CSe ) - EQUIVALENCE ( K(1,109), K_CBr ),( K(1,110), K_RhC ) - EQUIVALENCE ( K(1,111), K_IrC ),( K(1,112), K_PtC ) - EQUIVALENCE ( K(1,113), K_CNp ),( K(1,114), K_COp ) - EQUIVALENCE ( K(1,115), K_CNm ),( K(1,116), K_CSm ) - EQUIVALENCE ( K(1,117), K_BN ),( K(1,118), K_NO ) - EQUIVALENCE ( K(1,119), K_NF ),( K(1,120), K_AlN ) - EQUIVALENCE ( K(1,121), K_SiN ),( K(1,122), K_PN ) - EQUIVALENCE ( K(1,123), K_NS ),( K(1,124), K_NCl ) - EQUIVALENCE ( K(1,125), K_TiN ),( K(1,126), K_AsN ) - EQUIVALENCE ( K(1,127), K_SeN ),( K(1,128), K_ZrN ) - EQUIVALENCE ( K(1,129), K_NOp ),( K(1,130), K_NSp ) - EQUIVALENCE ( K(1,131), K_LiO ),( K(1,132), K_BeO ) - EQUIVALENCE ( K(1,133), K_BO ),( K(1,134), K_FO ) - EQUIVALENCE ( K(1,135), K_NaO ),( K(1,136), K_MgO ) - EQUIVALENCE ( K(1,137), K_AlO ),( K(1,138), K_SiO ) - EQUIVALENCE ( K(1,139), K_PO ),( K(1,140), K_SO ) - EQUIVALENCE ( K(1,141), K_ClO ),( K(1,142), K_KO ) - EQUIVALENCE ( K(1,143), K_CaO ),( K(1,144), K_ScO ) - EQUIVALENCE ( K(1,145), K_TiO ),( K(1,146), K_VO ) - EQUIVALENCE ( K(1,147), K_CrO ),( K(1,148), K_MnO ) - EQUIVALENCE ( K(1,149), K_FeO ),( K(1,150), K_NiO ) - EQUIVALENCE ( K(1,151), K_CuO ),( K(1,152), K_GaO ) - EQUIVALENCE ( K(1,153), K_GeO ),( K(1,154), K_AsO ) - EQUIVALENCE ( K(1,155), K_SeO ),( K(1,156), K_BrO ) - EQUIVALENCE ( K(1,157), K_RbO ),( K(1,158), K_SrO ) - EQUIVALENCE ( K(1,159), K_YO ),( K(1,160), K_ZrO ) - EQUIVALENCE ( K(1,161), K_NbO ),( K(1,162), K_InO ) - EQUIVALENCE ( K(1,163), K_SnO ),( K(1,164), K_SbO ) - EQUIVALENCE ( K(1,165), K_TeO ),( K(1,166), K_IO ) - EQUIVALENCE ( K(1,167), K_BaO ),( K(1,168), K_LaO ) - EQUIVALENCE ( K(1,169), K_TbO ),( K(1,170), K_LuO ) - EQUIVALENCE ( K(1,171), K_HfO ),( K(1,172), K_TaO ) - EQUIVALENCE ( K(1,173), K_WO ),( K(1,174), K_PtO ) - EQUIVALENCE ( K(1,175), K_PbO ),( K(1,176), K_BiO ) - EQUIVALENCE ( K(1,177), K_ThO ),( K(1,178), K_BOp ) - EQUIVALENCE ( K(1,179), K_SiOp ),( K(1,180), K_POp ) - EQUIVALENCE ( K(1,181), K_SOp ),( K(1,182), K_AsOp ) - EQUIVALENCE ( K(1,183), K_TaOp ),( K(1,184), K_FeOm ) - EQUIVALENCE ( K(1,185), K_LiF ),( K(1,186), K_BeF ) - EQUIVALENCE ( K(1,187), K_BF ),( K(1,188), K_NaF ) - EQUIVALENCE ( K(1,189), K_MgF ),( K(1,190), K_AlF ) - EQUIVALENCE ( K(1,191), K_SiF ),( K(1,192), K_PF ) - EQUIVALENCE ( K(1,193), K_SF ),( K(1,194), K_KF ) - EQUIVALENCE ( K(1,195), K_CaF ),( K(1,196), K_ScF ) - EQUIVALENCE ( K(1,197), K_MnF ),( K(1,198), K_NiF ) - EQUIVALENCE ( K(1,199), K_CuF ),( K(1,200), K_ZnF ) - EQUIVALENCE ( K(1,201), K_GaF ),( K(1,202), K_GeF ) - EQUIVALENCE ( K(1,203), K_AsF ),( K(1,204), K_SeF ) - EQUIVALENCE ( K(1,205), K_BrF ),( K(1,206), K_RbF ) - EQUIVALENCE ( K(1,207), K_SrF ),( K(1,208), K_YF ) - EQUIVALENCE ( K(1,209), K_AgF ),( K(1,210), K_CdF ) - EQUIVALENCE ( K(1,211), K_InF ),( K(1,212), K_SnF ) - EQUIVALENCE ( K(1,213), K_SbF ),( K(1,214), K_IF ) - EQUIVALENCE ( K(1,215), K_CsF ),( K(1,216), K_BaF ) - EQUIVALENCE ( K(1,217), K_LaF ),( K(1,218), K_HoF ) - EQUIVALENCE ( K(1,219), K_YbF ),( K(1,220), K_LuF ) - EQUIVALENCE ( K(1,221), K_HgF ),( K(1,222), K_TlF ) - EQUIVALENCE ( K(1,223), K_PbF ),( K(1,224), K_LiNa ) - EQUIVALENCE ( K(1,225), K_AsP ),( K(1,226), K_SbP ) - EQUIVALENCE ( K(1,227), K_BeS ),( K(1,228), K_BS ) - EQUIVALENCE ( K(1,229), K_MgS ),( K(1,230), K_AlS ) - EQUIVALENCE ( K(1,231), K_SiS ),( K(1,232), K_PS ) - EQUIVALENCE ( K(1,233), K_CaS ),( K(1,234), K_ScS ) - EQUIVALENCE ( K(1,235), K_TiS ),( K(1,236), K_CrS ) - EQUIVALENCE ( K(1,237), K_CuS ),( K(1,238), K_GeS ) - EQUIVALENCE ( K(1,239), K_AsS ),( K(1,240), K_SeS ) - EQUIVALENCE ( K(1,241), K_SrS ),( K(1,242), K_YS ) - EQUIVALENCE ( K(1,243), K_SnS ),( K(1,244), K_TeS ) - EQUIVALENCE ( K(1,245), K_BaS ),( K(1,246), K_LaS ) - EQUIVALENCE ( K(1,247), K_PbS ),( K(1,248), K_BiS ) - EQUIVALENCE ( K(1,249), K_LiCl ),( K(1,250), K_BeCl ) - EQUIVALENCE ( K(1,251), K_BCl ),( K(1,252), K_NaCl ) - EQUIVALENCE ( K(1,253), K_MgCl ),( K(1,254), K_AlCl ) - EQUIVALENCE ( K(1,255), K_SiCl ),( K(1,256), K_PCl ) - EQUIVALENCE ( K(1,257), K_KCl ),( K(1,258), K_CaCl ) - EQUIVALENCE ( K(1,259), K_ScCl ),( K(1,260), K_MnCl ) - EQUIVALENCE ( K(1,261), K_FeCl ),( K(1,262), K_CuCl ) - EQUIVALENCE ( K(1,263), K_ZnCl ),( K(1,264), K_GaCl ) - EQUIVALENCE ( K(1,265), K_GeCl ),( K(1,266), K_AsCl ) - EQUIVALENCE ( K(1,267), K_SeCl ),( K(1,268), K_BrCl ) - EQUIVALENCE ( K(1,269), K_RbCl ),( K(1,270), K_SrCl ) - EQUIVALENCE ( K(1,271), K_YCl ),( K(1,272), K_AgCl ) - EQUIVALENCE ( K(1,273), K_CdCl ),( K(1,274), K_InCl ) - EQUIVALENCE ( K(1,275), K_SnCl ),( K(1,276), K_SbCl ) - EQUIVALENCE ( K(1,277), K_ICl ),( K(1,278), K_CsCl ) - EQUIVALENCE ( K(1,279), K_BaCl ),( K(1,280), K_YbCl ) - EQUIVALENCE ( K(1,281), K_AuCl ),( K(1,282), K_HgCl ) - EQUIVALENCE ( K(1,283), K_TlCl ),( K(1,284), K_PbCl ) - EQUIVALENCE ( K(1,285), K_AlSe ),( K(1,286), K_SiSe ) - EQUIVALENCE ( K(1,287), K_GeSe ),( K(1,288), K_KBr ) - EQUIVALENCE ( K(1,289), K_SiTe ),( K(1,290), K_GeTe ) - EQUIVALENCE ( K(1,291), K_KI ) -C - SAVE -C - DATA SPLIST/ - * 'H2 ','Li2 ','B2 ','C2 ','N2 ','O2 ', - * 'F2 ','Na2 ','Mg2 ','Al2 ','Si2 ','P2 ', - * 'S2 ','Cl2 ','K2 ','Cu2 ','As2 ','Se2 ', - * 'Sb2 ','Te2 ','I2 ','Cs2 ','H2+ ','He2+ ', - * 'C2+ ','N2+ ','O2+ ','Ne2+ ','P2+ ','S2+ ', - * 'H2- ','C2- ','LiH ','BeH ','BH ','CH ', - * 'NH ','OH ','HF ','NaH ','MgH ','AlH ', - * 'SiH ','PH ','HS ','HCl ','KH ','CaH ', - * 'TiH ','CrH ','MnH ','FeH ','CoH ','NiH ', - * 'CuH ','ZnH ','GaH ','GeH ','AsH ','SeH ', - * 'HBr ','RbH ','SrH ','AgH ','CdH ','InH ', - * 'SnH ','SbH ','TeH ','HI ','CsH ','BaH ', - * 'YbH ','PtH ','AuH ','HgH ','TlH ','PbH ', - * 'BiH ','HeH+ ','BeH+ ','CH+ ','NH+ ','OH+ ', - * 'HF+ ','NeH+ ','MgH+ ','AlH+ ','SiH+ ','PH+ ', - * 'SH+ ','HCl+ ','ZnH+ ','HBr+ ','CdH+ ','HgH+ ', - * 'CH- ','OH- ','SiH- ','HS- ','CN ','CO ', - * 'CF ','SiC ','CP ','CS ','CCl ','CSe ', - * 'CBr ','RhC ','IrC ','PtC ','CN+ ','CO+ ', - * 'CN- ','CS- ','BN ','NO ','NF ','AlN ', - * 'SiN ','PN ','NS ','NCl ','TiN ','AsN ', - * 'SeN ','ZrN ','NO+ ','NS+ ','LiO ','BeO ', - * 'BO ','FO ','NaO ','MgO ','AlO ','SiO ', - * 'PO ','SO ','ClO ','KO ','CaO ','ScO ', - * 'TiO ','VO ','CrO ','MnO ','FeO ','NiO ', - * 'CuO ','GaO ','GeO ','AsO ','SeO ','BrO ', - * 'RbO ','SrO ','YO ','ZrO ','NbO ','InO ', - * 'SnO ','SbO ','TeO ','IO ','BaO ','LaO ', - * 'TbO ','LuO ','HfO ','TaO ','WO ','PtO ', - * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ','PO+ ', - * 'SO+ ','AsO+ ','TaO+ ','FeO- ','LiF ','BeF ', - * 'BF ','NaF ','MgF ','AlF ','SiF ','PF ', - * 'SF ','KF ','CaF ','ScF ','MnF ','NiF ', - * 'CuF ','ZnF ','GaF ','GeF ','AsF ','SeF ', - * 'BrF ','RbF ','SrF ','YF ','AgF ','CdF ', - * 'InF ','SnF ','SbF ','IF ','CsF ','BaF ', - * 'LaF ','HoF ','YbF ','LuF ','HgF ','TlF ', - * 'PbF ','LiNa ','AsP ','SbP ','BeS ','BS ', - * 'MgS ','AlS ','SiS ','PS ','CaS ','ScS ', - * 'TiS ','CrS ','CuS ','GeS ','AsS ','SeS ', - * 'SrS ','YS ','SnS ','TeS ','BaS ','LaS ', - * 'PbS ','BiS ','LiCl ','BeCl ','BCl ','NaCl ', - * 'MgCl ','AlCl ','SiCl ','PCl ','KCl ','CaCl ', - * 'ScCl ','MnCl ','FeCl ','CuCl ','ZnCl ','GaCl ', - * 'GeCl ','AsCl ','SeCl ','BrCl ','RbCl ','SrCl ', - * 'YCl ','AgCl ','CdCl ','InCl ','SnCl ','SbCl ', - * 'ICl ','CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', - * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ','KBr ', - * 'SiTe ','GeTe ','KI '/ -C -C Molecular partition functions -C - DATA TQ_H2/ 61023 - 1 1.000000000000, 1.148500063685, 1.300200139168, 1.405300146256, H2 - 2 1.544625085178, 1.655475121589, 1.757575176149, 1.876175013923, H2 - 3 1.999674992889, 2.149324732196, 2.277050067116, 2.420200059880, H2 - 4 2.558575118016, 2.778999891835, 3.005200076974, 3.187774948914, H2 - 5 3.384600139262, 3.507399722171, 3.617575272865, 3.702925264440, H2 - 6 3.782975186138, 3.902625124877, 4.026024846559, 4.108599883183, H2 - 7 4.188249882510, 4.228474790400, 4.266950026710, 4.307499882098, H2 - 8 4.350700260912, 4.394325316841, 4.438024921271, 4.497100337503, H2 - 9 4.567350074835, 4.640200304195, 4.713599861552, 4.784649902226, H2 - A 4.858049990450, 4.951700166000, 5.066924999431, 5.229549623644, H2 - B 5.387824872725, 5.590125130506, 5.801849878786, 5.920300035449, H2 - C 5.968950046347, 6.000000000000, 1*0.0D+00/ H2 - DATA Q_H2/ 61023 - 1 -6.02059836D-01,-6.02038418D-01,-6.01294865D-01,-5.97287718D-01, H2 - 2 -5.72864779D-01,-5.19985299D-01,-4.38127827D-01,-3.14544742D-01, H2 - 3 -1.76150168D-01,-1.78866181D-02, 1.05137632D-01, 2.36322304D-01, H2 - 4 3.63433870D-01, 5.72210298D-01, 7.94814824D-01, 9.86426728D-01, H2 - 5 1.22137451D+00, 1.39174910D+00, 1.56468059D+00, 1.71265417D+00, H2 - 6 1.86137214D+00, 2.09547151D+00, 2.34158656D+00, 2.50533654D+00, H2 - 7 2.66471704D+00, 2.74917872D+00, 2.83642302D+00, 2.94031114D+00, H2 - 8 3.07127074D+00, 3.23030256D+00, 3.41686970D+00, 3.70109408D+00, H2 - 9 4.05783225D+00, 4.41922511D+00, 4.75860759D+00, 5.05920609D+00, H2 - A 5.34157219D+00, 5.66426425D+00, 6.01170315D+00, 6.42680332D+00, H2 - B 6.76494092D+00, 7.12740868D+00, 7.44775316D+00, 7.60847935D+00, H2 - C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00, 4.465 / H2 - DATA TQ_Li2/ 61023 - 1 1.000000000000, 1.097249854091, 1.253650091693, 1.706824959756, Li2 - 2 1.838175094824, 1.960875072200, 2.283025181669, 2.468274881370, Li2 - 3 2.650074631908, 2.829774977291, 2.996875292727, 3.121550213132, Li2 - 4 3.258599926061, 3.367050190562, 3.459425135016, 3.554750259133, Li2 - 5 3.686300210294, 3.871050110182, 4.017075009125, 4.295974900947, Li2 - 6 4.422474657877, 4.556600027499, 4.759875198087, 4.995399961687, Li2 - 7 5.284724888783, 5.584575106276, 5.815874779484, 5.929200130718, Li2 - 8 6.000000000000, 18*0.0D+00/ Li2 - DATA Q_Li2/ 61023 - 1 7.29664679D-01, 8.24135766D-01, 9.77224903D-01, 1.42582027D+00, Li2 - 2 1.55699022D+00, 1.68106625D+00, 2.03604848D+00, 2.27811791D+00, Li2 - 3 2.54895643D+00, 2.84697015D+00, 3.14831408D+00, 3.38823891D+00, Li2 - 4 3.67095019D+00, 3.91439099D+00, 4.13644744D+00, 4.37458664D+00, Li2 - 5 4.70478522D+00, 5.15899467D+00, 5.51575480D+00, 6.18083296D+00, Li2 - 6 6.45843770D+00, 6.72854371D+00, 7.08988463D+00, 7.44760321D+00, Li2 - 7 7.82494677D+00, 8.17295403D+00, 8.42461430D+00, 8.54463518D+00, Li2 - 8 8.61882192D+00, 18*0.0D+00, 11.102 / Li2 - DATA TQ_B2/ 61023 - 1 1.000000000000, 1.069125160997, 1.176399953586, 1.469849805436, B2 - 2 2.067750081463, 2.334725075786, 2.485474769298, 2.721650003006, B2 - 3 2.872075322230, 3.029074899707, 3.418599787605, 3.592349765896, B2 - 4 3.733374938352, 3.854099696255, 3.977924900468, 4.118375143511, B2 - 5 4.250299965815, 4.552149832864, 4.837149672186, 4.964224980357, B2 - 6 5.094625188943, 5.407500261095, 5.637324829416, 5.809250271881, B2 - 7 5.928199919848, 6.000000000000, 21*0.0D+00/ B2 - DATA Q_B2/ 61023 - 1 9.62364816D-01, 1.02775386D+00, 1.13030038D+00, 1.41548792D+00, B2 - 2 2.00701368D+00, 2.27345539D+00, 2.42683819D+00, 2.68634464D+00, B2 - 3 2.87427097D+00, 3.09391125D+00, 3.73565235D+00, 4.05954992D+00, B2 - 4 4.33975995D+00, 4.59453439D+00, 4.87009757D+00, 5.19277567D+00, B2 - 5 5.49516483D+00, 6.15694196D+00, 6.72908321D+00, 6.95976808D+00, B2 - 6 7.17851102D+00, 7.63670242D+00, 7.92838845D+00, 8.13033426D+00, B2 - 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00, 9.622 / B2 - DATA TQ_C2/ 61023 - 1 1.000000000000, 1.039174932482, 1.100974936150, 1.272825045821, C2 - 2 1.745624908113, 1.892524923713, 2.032825213413, 2.159824888899, C2 - 3 2.282050174493, 2.360074661709, 2.438899758099, 2.588824900974, C2 - 4 2.655024724299, 2.731074778360, 2.874575077774, 3.020375393204, C2 - 5 3.447000111545, 3.591474912538, 3.744874900561, 3.894950453958, C2 - 6 4.019000260378, 4.136674949574, 4.235724813286, 4.352974899348, C2 - 7 4.456475245544, 4.587099685904, 4.720275214777, 5.021825146523, C2 - 8 5.170599967118, 5.332625423554, 5.542174597948, 5.761375007818, C2 - 9 5.903749949445, 6.000000000000, 13*0.0D+00/ C2 - DATA Q_C2/ 61023 - 1 3.21493758D-01, 3.57152138D-01, 4.14188818D-01, 5.76122568D-01, C2 - 2 1.03553323D+00, 1.18054851D+00, 1.32034425D+00, 1.45220530D+00, C2 - 3 1.59569296D+00, 1.70341185D+00, 1.82819665D+00, 2.10269814D+00, C2 - 4 2.23249136D+00, 2.38302832D+00, 2.66385321D+00, 2.94254334D+00, C2 - 5 3.76801350D+00, 4.07160445D+00, 4.41409251D+00, 4.76938734D+00, C2 - 6 5.08042520D+00, 5.39356804D+00, 5.66956377D+00, 6.00089040D+00, C2 - 7 6.28500426D+00, 6.61797553D+00, 6.92097780D+00, 7.48281995D+00, C2 - 8 7.71262994D+00, 7.93968164D+00, 8.20880698D+00, 8.47029845D+00, C2 - 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00, 4.406 / C2 - DATA TQ_N2/ 61023 - 1 1.000000000000, 1.031549949752, 1.080799941984, 1.210800045000, N2 - 2 1.577374853670, 1.989949780778, 2.467524720330, 2.617275248726, N2 - 3 2.766875026689, 2.994874916148, 3.202900287660, 3.356799937566, N2 - 4 3.498375263567, 3.718499936214, 3.847649879777, 3.914350074324, N2 - 5 3.980724700316, 4.045599970393, 4.101825081278, 4.173999978932, N2 - 6 4.232800031992, 4.280474841599, 4.324624865010, 4.385400154073, N2 - 7 4.451900211448, 4.529674785055, 4.604349643747, 4.698825008295, N2 - 8 4.796299861693, 4.985724797236, 5.201950242601, 5.423999980650, N2 - 9 5.600050384945, 5.804950296310, 5.922099726851, 5.969650193588, N2 - A 6.000000000000, 10*0.0D+00/ N2 - DATA Q_N2/ 61023 - 1 2.84358453D-01, 3.12824027D-01, 3.57772952D-01, 4.78694313D-01, N2 - 2 8.30619150D-01, 1.23649785D+00, 1.71141736D+00, 1.86099160D+00, N2 - 3 2.01173571D+00, 2.25340175D+00, 2.50422386D+00, 2.71603656D+00, N2 - 4 2.93107319D+00, 3.29956973D+00, 3.53252026D+00, 3.65759403D+00, N2 - 5 3.78630595D+00, 3.91890470D+00, 4.04387307D+00, 4.22983007D+00, N2 - 6 4.41458587D+00, 4.59124372D+00, 4.77498784D+00, 5.05037167D+00, N2 - 7 5.36388982D+00, 5.72421058D+00, 6.05015829D+00, 6.42681773D+00, N2 - 8 6.77337869D+00, 7.33977052D+00, 7.85063060D+00, 8.26849927D+00, N2 - 9 8.54701380D+00, 8.83168746D+00, 8.98091315D+00, 9.03932493D+00, N2 - A 9.07603998D+00, 10*0.0D+00, 9.738 / N2 - DATA TQ_O2/ 61023 - 1 1.000000000000, 1.025125106114, 1.064200041325, 1.164674965410, O2 - 2 1.420775094019, 1.627225061109, 1.833700026969, 2.077200276103, O2 - 3 2.325474917115, 2.464024942320, 2.595900121888, 2.923674908790, O2 - 4 3.082950374653, 3.336024872456, 3.538800154900, 3.721400020603, O2 - 5 3.841299925608, 4.016875040680, 4.122450395987, 4.292499523421, O2 - 6 4.360699801033, 4.431550043506, 4.710574953555, 4.831475260997, O2 - 7 4.973800130923, 5.096075088545, 5.233924831806, 5.514600271378, O2 - 8 5.841849825338, 5.937100060822, 6.000000000000, 16*0.0D+00/ O2 - DATA Q_O2/ 61023 - 1 1.07024915D+00, 1.08358549D+00, 1.10561943D+00, 1.16870048D+00, O2 - 2 1.36083593D+00, 1.53719341D+00, 1.72498630D+00, 1.95536314D+00, O2 - 3 2.19613815D+00, 2.33228409D+00, 2.46372468D+00, 2.81946251D+00, O2 - 4 3.02254398D+00, 3.39829323D+00, 3.75015667D+00, 4.11153071D+00, O2 - 5 4.37413129D+00, 4.80552063D+00, 5.09890390D+00, 5.60849996D+00, O2 - 6 5.81406253D+00, 6.02313652D+00, 6.79118093D+00, 7.10088631D+00, O2 - 7 7.44589981D+00, 7.72098668D+00, 8.00431833D+00, 8.49721164D+00, O2 - 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00, O2 - 9 8.169 / O2 - DATA TQ_F2/ 61023 - 1 1.000000000000, 1.072025229283, 1.183449909441, 1.504100103449, F2 - 2 2.078500176411, 2.229299657974, 2.371200139677, 2.563649814272, F2 - 3 2.718499960528, 2.955575047844, 3.155199771521, 3.304050104096, F2 - 4 3.474225212875, 3.606399837564, 3.723700100264, 3.852649924454, F2 - 5 4.014825300266, 4.137249850309, 4.253774858408, 4.335025041219, F2 - 6 4.419950050579, 4.494300000242, 4.544625012153, 4.592674782256, F2 - 7 4.718099848010, 4.774849630241, 4.836274824069, 4.902900083528, F2 - 8 4.970700140732, 5.103549776532, 5.292924626176, 5.459775090992, F2 - 9 5.632299716011, 5.818849900590, 5.927199821767, 5.971624988511, F2 - A 6.000000000000, 10*0.0D+00/ F2 - DATA Q_F2/ 61023 - 1 6.13517077D-01, 6.82713303D-01, 7.90597670D-01, 1.10497033D+00, F2 - 2 1.67537171D+00, 1.82606238D+00, 1.96946309D+00, 2.17349304D+00, F2 - 3 2.35489632D+00, 2.67652992D+00, 2.99108385D+00, 3.25031231D+00, F2 - 4 3.57617012D+00, 3.85865511D+00, 4.13110332D+00, 4.44212402D+00, F2 - 5 4.82351339D+00, 5.08905678D+00, 5.32034213D+00, 5.47500032D+00, F2 - 6 5.64436816D+00, 5.81319091D+00, 5.94319027D+00, 6.07921484D+00, F2 - 7 6.46893628D+00, 6.64893428D+00, 6.83869286D+00, 7.03478907D+00, F2 - 8 7.22194129D+00, 7.55132352D+00, 7.94537785D+00, 8.23598259D+00, F2 - 9 8.49693797D+00, 8.74774489D+00, 8.88277561D+00, 8.93638936D+00, F2 - A 8.97016806D+00, 10*0.0D+00, 3.614 / F2 - DATA TQ_Na2/ 61023 - 1 1.000000000000, 1.294975095381, 1.471399817555, 1.644149968656, Na2 - 2 1.866024807821, 2.021725162557, 2.238649999716, 2.434425285249, Na2 - 3 2.630475028245, 2.823175103142, 2.995374974824, 3.151800006978, Na2 - 4 3.244025039178, 3.336474796512, 3.453700136998, 3.573924984548, Na2 - 5 3.672599656640, 3.771625176597, 3.905024741881, 4.089300013003, Na2 - 6 4.215500084262, 4.361574986562, 4.499875030898, 4.896775158491, Na2 - 7 5.072650204751, 5.259250081749, 5.570374773944, 5.859424747087, Na2 - 8 6.000000000000, 18*0.0D+00/ Na2 - DATA Q_Na2/ 61023 - 1 1.35596615D+00, 1.64950268D+00, 1.82573010D+00, 2.00068094D+00, Na2 - 2 2.24056498D+00, 2.43001932D+00, 2.73236895D+00, 3.04261822D+00, Na2 - 3 3.38314801D+00, 3.74196046D+00, 4.08219493D+00, 4.41331772D+00, Na2 - 4 4.62289468D+00, 4.84507502D+00, 5.13976193D+00, 5.44568187D+00, Na2 - 5 5.69377386D+00, 5.94213479D+00, 6.28460853D+00, 6.77053994D+00, Na2 - 6 7.09264012D+00, 7.43610294D+00, 7.72650402D+00, 8.39630318D+00, Na2 - 7 8.63800896D+00, 8.87173752D+00, 9.22859198D+00, 9.53913901D+00, Na2 - 8 9.68603302D+00, 18*0.0D+00, 7.595 / Na2 - DATA TQ_Mg2/ 61023 - 1 1.000000000000, 1.075849834695, 1.195725187564, 1.360725149887, Mg2 - 2 1.545475108000, 1.793900050653, 1.966375179433, 2.120374960987, Mg2 - 3 2.330074943454, 2.515350273975, 2.621700242198, 2.730299619606, Mg2 - 4 2.934350278343, 3.336799741664, 3.505799987618, 3.718399915223, Mg2 - 5 3.855449648852, 3.963224766196, 4.059550308978, 4.139800299191, Mg2 - 6 4.213824913805, 4.379750068569, 4.547249718207, 4.747125334936, Mg2 - 7 4.947800183909, 5.188699808478, 5.419499966132, 5.792299581682, Mg2 - 8 5.917524541502, 6.000000000000, 17*0.0D+00/ Mg2 - DATA Q_Mg2/ 61023 - 1 1.58527038D+00, 1.66192202D+00, 1.78604017D+00, 1.96904931D+00, Mg2 - 2 2.20209560D+00, 2.57734201D+00, 2.88523406D+00, 3.19299639D+00, Mg2 - 3 3.63990280D+00, 4.02563802D+00, 4.23087361D+00, 4.42363345D+00, Mg2 - 4 4.73632537D+00, 5.20716025D+00, 5.37844153D+00, 5.59133599D+00, Mg2 - 5 5.73209724D+00, 5.85057110D+00, 5.96793451D+00, 6.07653409D+00, Mg2 - 6 6.18529690D+00, 6.44850672D+00, 6.71815238D+00, 7.02088581D+00, Mg2 - 7 7.29783804D+00, 7.59997189D+00, 7.86720016D+00, 8.27130991D+00, Mg2 - 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00, 3.406 / Mg2 - DATA TQ_Al2/ 61023 - 1 1.000000000000, 1.275500096601, 1.635775112133, 1.786474872790, Al2 - 2 1.924275167919, 2.148774821802, 2.286425152840, 2.442050010296, Al2 - 3 2.582300401436, 2.836599766189, 3.028674966489, 3.123425272587, Al2 - 4 3.210125002549, 3.412450362238, 3.492900250951, 3.572550220249, Al2 - 5 3.754925094952, 3.843975046142, 3.939999602593, 4.047324677316, Al2 - 6 4.159624909434, 4.380774992227, 4.566274852704, 4.743050206819, Al2 - 7 4.932049963623, 5.116375060447, 5.489774802444, 5.799600105869, Al2 - 8 5.921749786856, 6.000000000000, 17*0.0D+00/ Al2 - DATA Q_Al2/ 61023 - 1 1.71108464D+00, 1.98461719D+00, 2.34372827D+00, 2.49434140D+00, Al2 - 2 2.63309432D+00, 2.86943863D+00, 3.02902933D+00, 3.22969280D+00, Al2 - 3 3.43067914D+00, 3.84021889D+00, 4.18176193D+00, 4.35909843D+00, Al2 - 4 4.52691557D+00, 4.95096316D+00, 5.13846114D+00, 5.33547805D+00, Al2 - 5 5.80970609D+00, 6.03960491D+00, 6.27834941D+00, 6.52991396D+00, Al2 - 6 6.77386674D+00, 7.19765202D+00, 7.50312673D+00, 7.76233896D+00, Al2 - 7 8.01489217D+00, 8.24356047D+00, 8.67092328D+00, 9.00299195D+00, Al2 - 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00, 3.030 / Al2 - DATA TQ_Si2/ 61023 - 1 1.000000000000, 1.052749764968, 1.134775228769, 1.356275059626, Si2 - 2 1.840075149855, 1.984250116207, 2.119549954867, 2.308525110793, Si2 - 3 2.449099952567, 2.619324988393, 2.785199889785, 3.059025221562, Si2 - 4 3.358099985818, 3.482400067434, 3.599100187951, 3.702175264898, Si2 - 5 3.811400182431, 3.902150071722, 3.998400268707, 4.138625047823, Si2 - 6 4.210874894472, 4.289674997248, 4.371875279851, 4.455975136797, Si2 - 7 4.623025331026, 4.789375073304, 4.943299986048, 5.104399635199, Si2 - 8 5.255550027912, 5.555000305954, 5.800525103892, 5.923224811015, Si2 - 9 6.000000000000, 14*0.0D+00/ Si2 - DATA Q_Si2/ 61023 - 1 1.67570640D+00, 1.72448362D+00, 1.80121667D+00, 2.01255636D+00, Si2 - 2 2.48619415D+00, 2.62922674D+00, 2.76513529D+00, 2.96392339D+00, Si2 - 3 3.12591035D+00, 3.34550864D+00, 3.58635085D+00, 4.03567968D+00, Si2 - 4 4.58288183D+00, 4.82419568D+00, 5.05843296D+00, 5.27386261D+00, Si2 - 5 5.51721678D+00, 5.73779353D+00, 5.99249893D+00, 6.38609569D+00, Si2 - 6 6.58748556D+00, 6.79857637D+00, 7.00552638D+00, 7.20155616D+00, Si2 - 7 7.54495319D+00, 7.83554940D+00, 8.07087198D+00, 8.29317296D+00, Si2 - 8 8.48613327D+00, 8.83900268D+00, 9.10954283D+00, 9.24065073D+00, Si2 - 9 9.32166184D+00, 14*0.0D+00, 3.459 / Si2 - DATA TQ_P2/ 61023 - 1 1.000000000000, 1.142574924223, 1.372599957753, 1.901550112964, P2 - 2 2.091499900450, 2.259125043355, 2.506124917169, 2.666224761250, P2 - 3 2.821449996750, 2.958825235969, 3.270150435662, 3.439949593862, P2 - 4 3.521100276167, 3.601475140732, 3.670724936047, 3.735374734339, P2 - 5 3.831000140635, 3.916024797468, 3.980349623759, 4.040774833743, P2 - 6 4.126924676690, 4.222624865585, 4.291674661301, 4.365549880598, P2 - 7 4.458825246746, 4.553650017990, 4.759400098935, 4.904999731278, P2 - 8 5.069374799097, 5.214174963597, 5.362950127021, 5.615224829309, P2 - 9 5.809950423662, 5.927774830229, 6.000000000000, 12*0.0D+00/ P2 - DATA Q_P2/ 61023 - 1 1.06604707D+00, 1.20685695D+00, 1.43502282D+00, 1.96215773D+00, P2 - 2 2.15193302D+00, 2.32035551D+00, 2.58014713D+00, 2.76803123D+00, P2 - 3 2.97222316D+00, 3.17220387D+00, 3.68432652D+00, 3.99109609D+00, P2 - 4 4.14365936D+00, 4.29953043D+00, 4.43970343D+00, 4.57872889D+00, P2 - 5 4.80911592D+00, 5.05233849D+00, 5.26638945D+00, 5.49012411D+00, P2 - 6 5.83596472D+00, 6.23258972D+00, 6.51211651D+00, 6.79651194D+00, P2 - 7 7.12801266D+00, 7.43151104D+00, 7.98365910D+00, 8.30262371D+00, P2 - 8 8.61012588D+00, 8.84693057D+00, 9.06602361D+00, 9.39842214D+00, P2 - 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00, P2 - A 2.639 / P2 - DATA TQ_S2/ 61023 - 1 1.000000000000, 1.058724924205, 1.150000097233, 1.397050019970, S2 - 2 1.655025198544, 1.945050160007, 2.106174783123, 2.254500023868, S2 - 3 2.467199766396, 2.619349984163, 2.800900044007, 2.976250174068, S2 - 4 3.225125372806, 3.529199867850, 3.657475241118, 3.780699889430, S2 - 5 3.989924789764, 4.072675205773, 4.157925197521, 4.308475085620, S2 - 6 4.379725063210, 4.455825104172, 4.628949905395, 4.834075206268, S2 - 7 5.035900049883, 5.222074913385, 5.399149759596, 5.625249953671, S2 - 8 5.845625170323, 5.940024586445, 6.000000000000, 16*0.0D+00/ S2 - DATA Q_S2/ 61023 - 1 1.59184745D+00, 1.64513990D+00, 1.72930446D+00, 1.96317425D+00, S2 - 2 2.21346441D+00, 2.49891874D+00, 2.65871234D+00, 2.80737346D+00, S2 - 3 3.03089042D+00, 3.20773557D+00, 3.44603016D+00, 3.70610978D+00, S2 - 4 4.11935964D+00, 4.67779941D+00, 4.92773893D+00, 5.17666934D+00, S2 - 5 5.63653153D+00, 5.84140220D+00, 6.06843978D+00, 6.49303685D+00, S2 - 6 6.69428132D+00, 6.90356088D+00, 7.34605312D+00, 7.79991423D+00, S2 - 7 8.17183329D+00, 8.46045052D+00, 8.70161822D+00, 8.98085357D+00, S2 - 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00, S2 - 9 6.493 / S2 - DATA TQ_Cl2/ 61023 - 1 1.000000000000, 1.129975121007, 1.340350169226, 1.801449943978, Cl2 - 2 1.969524874852, 2.125349935490, 2.482049959570, 2.611775039734, Cl2 - 3 2.736950062765, 3.014700264128, 3.195974910662, 3.350550297035, Cl2 - 4 3.426549940751, 3.496200142741, 3.575699955596, 3.633124829172, Cl2 - 5 3.690374680601, 3.747575402659, 3.823924977796, 3.913300255665, Cl2 - 6 3.995700034488, 4.081000143035, 4.211274827066, 4.364749800590, Cl2 - 7 4.539150119703, 4.716449905254, 4.933275054454, 5.137099866816, Cl2 - 8 5.481524856919, 5.834675080754, 5.933750150661, 6.000000000000, Cl2 - 9 15*0.0D+00/ Cl2 - DATA Q_Cl2/ 61023 - 1 1.15976831D+00, 1.28843615D+00, 1.49738218D+00, 1.95704637D+00, Cl2 - 2 2.12500370D+00, 2.28176806D+00, 2.67028657D+00, 2.83470548D+00, Cl2 - 3 3.00874110D+00, 3.44604221D+00, 3.76324492D+00, 4.04998965D+00, Cl2 - 4 4.19749819D+00, 4.34025221D+00, 4.52163917D+00, 4.67348933D+00, Cl2 - 5 4.84774021D+00, 5.04442983D+00, 5.33159708D+00, 5.67807206D+00, Cl2 - 6 5.98594827D+00, 6.28173646D+00, 6.68339573D+00, 7.08939086D+00, Cl2 - 7 7.48788966D+00, 7.84546628D+00, 8.23048689D+00, 8.54709017D+00, Cl2 - 8 9.00685099D+00, 9.41745080D+00, 9.52614332D+00, 9.59773760D+00, Cl2 - 9 15*0.0D+00, 1.260 / Cl2 - DATA TQ_K2/ 61023 - 1 1.000000000000, 1.168450030101, 1.343000115171, 1.567475103384, K2 - 2 1.775300098652, 2.027650136506, 2.348300013601, 2.630075091530, K2 - 3 2.776975032623, 2.931550048738, 3.193774901727, 3.262074883053, K2 - 4 3.333975209433, 3.445499790795, 3.554275158948, 3.682399891709, K2 - 5 3.818499934701, 3.950799990126, 4.054725247823, 4.164974967394, K2 - 6 4.302499781013, 4.476725091136, 4.638074934775, 4.958150362508, K2 - 7 5.286700214845, 5.581450239980, 5.855549644996, 6.000000000000, K2 - 8 19*0.0D+00/ K2 - DATA Q_K2/ 61023 - 1 1.78904261D+00, 1.95724710D+00, 2.13270413D+00, 2.36864542D+00, K2 - 2 2.61503003D+00, 2.96765835D+00, 3.49506483D+00, 4.01251942D+00, K2 - 3 4.29800462D+00, 4.61064730D+00, 5.18250626D+00, 5.34387680D+00, K2 - 4 5.51943062D+00, 5.79747536D+00, 6.06447575D+00, 6.36416116D+00, K2 - 5 6.67085065D+00, 6.97210049D+00, 7.21416979D+00, 7.47031514D+00, K2 - 6 7.77608732D+00, 8.12646942D+00, 8.41118080D+00, 8.88547037D+00, K2 - 7 9.29313727D+00, 9.62312131D+00, 9.91435694D+00, 1.00643403D+01, K2 - 8 19*0.0D+00, 4.419 / K2 - DATA TQ_Cu2/ 61023 - 1 1.000000000000, 1.277875165526, 1.609275116488, 1.740449791019, Cu2 - 2 1.861025152552, 2.162025292553, 2.367800244551, 2.580875106529, Cu2 - 3 2.847024913584, 3.155249782187, 3.294174902913, 3.428274938080, Cu2 - 4 3.685800296381, 3.807674918610, 3.923499871781, 4.101475141820, Cu2 - 5 4.250599911567, 4.415299919041, 4.567800055515, 4.927449773119, Cu2 - 6 5.085799897243, 5.250299940629, 5.564299690204, 5.789125099551, Cu2 - 7 5.920175056880, 6.000000000000, 21*0.0D+00/ Cu2 - DATA Q_Cu2/ 61023 - 1 1.50810252D+00, 1.78494237D+00, 2.11582667D+00, 2.24732476D+00, Cu2 - 2 2.36982356D+00, 2.70227047D+00, 2.97137091D+00, 3.29223352D+00, Cu2 - 3 3.74423013D+00, 4.32057774D+00, 4.59596581D+00, 4.87229073D+00, Cu2 - 4 5.44914671D+00, 5.75464859D+00, 6.06589322D+00, 6.56301315D+00, Cu2 - 5 6.96592054D+00, 7.36723474D+00, 7.68662259D+00, 8.26953341D+00, Cu2 - 6 8.47896074D+00, 8.68087006D+00, 9.03991003D+00, 9.28364617D+00, Cu2 - 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00, 6.344 / Cu2 - DATA TQ_As2/ 61023 - 1 1.000000000000, 1.370849906302, 1.747374948045, 1.901950120997, As2 - 2 2.042224593320, 2.239649844249, 2.397550022419, 2.522874969421, As2 - 3 2.646550195037, 2.899299727547, 3.148199917021, 3.372375381394, As2 - 4 3.487500173641, 3.595525178420, 3.720125230512, 3.806799996827, As2 - 5 3.879550021072, 3.950149858707, 4.133749971975, 4.215650057405, As2 - 6 4.303875068292, 4.400374693868, 4.498625237963, 4.703400192961, As2 - 7 4.978474801256, 5.291024778613, 5.578800134325, 5.836274819376, As2 - 8 5.935850267911, 6.000000000000, 17*0.0D+00/ As2 - DATA Q_As2/ 61023 - 1 1.53610354D+00, 1.90573711D+00, 2.28174681D+00, 2.43639759D+00, As2 - 2 2.57805215D+00, 2.78658516D+00, 2.97053041D+00, 3.13209019D+00, As2 - 3 3.30620170D+00, 3.70394635D+00, 4.13923845D+00, 4.55780760D+00, As2 - 4 4.78173116D+00, 5.00104988D+00, 5.27648507D+00, 5.49229139D+00, As2 - 5 5.69341938D+00, 5.90595963D+00, 6.50589566D+00, 6.77411506D+00, As2 - 6 7.05122543D+00, 7.33483780D+00, 7.60035388D+00, 8.08060258D+00, As2 - 7 8.59702867D+00, 9.06235983D+00, 9.42388426D+00, 9.71727487D+00, As2 - 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00, 10.125 / As2 - DATA TQ_Se2/ 61023 - 1 1.000000000000, 1.097549863011, 1.250000020808, 1.733550105635, Se2 - 2 1.847824859409, 1.966475182584, 2.102724925585, 2.279499828047, Se2 - 3 2.394075257449, 2.515575239006, 2.856049764712, 3.028150054141, Se2 - 4 3.223950166259, 3.415149950986, 3.598425043389, 3.740899965530, Se2 - 5 3.865124811346, 3.962374625534, 4.059300256622, 4.191124817030, Se2 - 6 4.339450022581, 4.474650296129, 4.607825036415, 4.963124757647, Se2 - 7 5.107850014658, 5.261574971082, 5.555075292901, 5.782700226687, Se2 - 8 5.917299569419, 6.000000000000, 17*0.0D+00/ Se2 - DATA Q_Se2/ 61023 - 1 2.07804938D+00, 2.17297026D+00, 2.32233434D+00, 2.80102379D+00, Se2 - 2 2.91493768D+00, 3.03427926D+00, 3.17587301D+00, 3.37920396D+00, Se2 - 3 3.53155397D+00, 3.71493763D+00, 4.32818132D+00, 4.66949009D+00, Se2 - 4 5.06751894D+00, 5.46178602D+00, 5.84541386D+00, 6.15146704D+00, Se2 - 5 6.43141434D+00, 6.66500216D+00, 6.91160264D+00, 7.25878566D+00, Se2 - 6 7.63888107D+00, 7.95556639D+00, 8.23365176D+00, 8.83570525D+00, Se2 - 7 9.04031581D+00, 9.24175897D+00, 9.59568075D+00, 9.85161326D+00, Se2 - 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00, 7.440 / Se2 - DATA TQ_Sb2/ 61023 - 1 1.000000000000, 1.318525133565, 1.602224947206, 1.740824799851, Sb2 - 2 1.866749822864, 2.037425373546, 2.186025226727, 2.423599911110, Sb2 - 3 2.646750159859, 2.923624898216, 3.271425224110, 3.423574900142, Sb2 - 4 3.566949987101, 3.823750007403, 3.941074832008, 4.053825050284, Sb2 - 5 4.216199958931, 4.360699801033, 4.526800008856, 4.681725014594, Sb2 - 6 4.986174894852, 5.139600244104, 5.292674570821, 5.579600004740, Sb2 - 7 5.803825053883, 5.924850153367, 6.000000000000, 20*0.0D+00/ Sb2 - DATA Q_Sb2/ 61023 - 1 1.83921782D+00, 2.15722105D+00, 2.44074964D+00, 2.57967083D+00, Sb2 - 2 2.70747388D+00, 2.88859959D+00, 3.06105066D+00, 3.37764614D+00, Sb2 - 3 3.72185373D+00, 4.19880172D+00, 4.84997048D+00, 5.14781395D+00, Sb2 - 4 5.43652568D+00, 6.00063966D+00, 6.29686775D+00, 6.60608460D+00, Sb2 - 5 7.07161411D+00, 7.47511223D+00, 7.89446378D+00, 8.23082828D+00, Sb2 - 6 8.76151693D+00, 8.98473721D+00, 9.18889538D+00, 9.53801053D+00, Sb2 - 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00, Sb2 - 8 2.936 / Sb2 - DATA TQ_Te2/ 61023 - 1 1.000000000000, 1.225224904551, 1.600074893197, 1.725374911889, Te2 - 2 1.839150123432, 2.129449973500, 2.338299800692, 2.529124862362, Te2 - 3 2.693674912886, 2.859649704538, 3.005100093795, 3.147550030251, Te2 - 4 3.353199846549, 3.528350014544, 3.684100232769, 3.807424894175, Te2 - 5 3.927424796409, 4.090400094827, 4.172099724225, 4.260300165137, Te2 - 6 4.382799765149, 4.503124717053, 4.673599901480, 4.933700147565, Te2 - 7 5.088024723711, 5.253224727663, 5.562025077708, 5.843074844490, Te2 - 8 6.000000000000, 18*0.0D+00/ Te2 - DATA Q_Te2/ 61023 - 1 2.42589354D+00, 2.64879192D+00, 3.02175207D+00, 3.14720803D+00, Te2 - 2 3.26279538D+00, 3.58289918D+00, 3.85480258D+00, 4.13906177D+00, Te2 - 3 4.40948214D+00, 4.70613712D+00, 4.98849950D+00, 5.28539667D+00, Te2 - 4 5.73997989D+00, 6.14002121D+00, 6.50376994D+00, 6.80237445D+00, Te2 - 5 7.10523674D+00, 7.52541364D+00, 7.73104355D+00, 7.94331777D+00, Te2 - 6 8.21577886D+00, 8.45526992D+00, 8.74915948D+00, 9.11881785D+00, Te2 - 7 9.30973049D+00, 9.50115423D+00, 9.83956397D+00, 1.01355737D+01, Te2 - 8 1.02978452D+01, 18*0.0D+00, 7.723 / Te2 - DATA TQ_I2/ 61023 - 1 1.000000000000, 1.539874971774, 1.763624842518, 1.926025015845, I2 - 2 2.096375037619, 2.234224805867, 2.368575118927, 2.715150136670, I2 - 3 2.937649961788, 3.137699843444, 3.228999705451, 3.316299851448, I2 - 4 3.421499839074, 3.492075223157, 3.556325087476, 3.621425204413, I2 - 5 3.704300041939, 3.804300145341, 3.894800422084, 3.984174785347, I2 - 6 4.262874882831, 4.377799650592, 4.497325386338, 4.743900063643, I2 - 7 5.049550106175, 5.354824562636, 5.601975056214, 5.796849757977, I2 - 8 5.923274821549, 6.000000000000, 17*0.0D+00/ I2 - DATA Q_I2/ 61023 - 1 1.96989014D+00, 2.50931808D+00, 2.73516317D+00, 2.90697758D+00, I2 - 2 3.10480577D+00, 3.28350480D+00, 3.47510083D+00, 4.03945058D+00, I2 - 3 4.44192847D+00, 4.82296746D+00, 5.00316045D+00, 5.18272974D+00, I2 - 4 5.42077914D+00, 5.60463381D+00, 5.79452406D+00, 6.00831156D+00, I2 - 5 6.30216833D+00, 6.66608544D+00, 6.98501310D+00, 7.28084595D+00, I2 - 6 8.07402839D+00, 8.35380783D+00, 8.62057823D+00, 9.10044942D+00, I2 - 7 9.58678059D+00, 9.99122364D+00, 1.02829482D+01, 1.04993938D+01, I2 - 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00, 16.538 / I2 - DATA TQ_Cs2/ 61023 - 1 1.000000000000, 1.092450222163, 1.278100171525, 1.429174798440, Cs2 - 2 1.585550059494, 1.800050170176, 2.029849752876, 2.214450034297, Cs2 - 3 2.398074933282, 2.578350208950, 2.745399973827, 2.895550360492, Cs2 - 4 3.055875152125, 3.134800189532, 3.209650081709, 3.326775200402, Cs2 - 5 3.412675345357, 3.501924664339, 3.588949934258, 3.844500160975, Cs2 - 6 3.980124577824, 4.118950047161, 4.370574997151, 4.623500246692, Cs2 - 7 4.982850026291, 5.297099732007, 5.583150347303, 5.845175244953, Cs2 - 8 6.000000000000, 18*0.0D+00/ Cs2 - DATA Q_Cs2/ 61023 - 1 2.73981004D+00, 2.83455560D+00, 3.03548761D+00, 3.21701396D+00, Cs2 - 2 3.42703291D+00, 3.75189938D+00, 4.13949264D+00, 4.47313975D+00, Cs2 - 3 4.81978346D+00, 5.17186038D+00, 5.50835687D+00, 5.82292962D+00, Cs2 - 4 6.18444355D+00, 6.37743765D+00, 6.56957475D+00, 6.87899477D+00, Cs2 - 5 7.10205349D+00, 7.32162615D+00, 7.52001233D+00, 8.02149637D+00, Cs2 - 6 8.25606562D+00, 8.48339757D+00, 8.86606109D+00, 9.21148606D+00, Cs2 - 7 9.64697174D+00, 9.99428900D+00, 1.02958767D+01, 1.05655693D+01, Cs2 - 8 1.07231893D+01, 18*0.0D+00, 5.314 / Cs2 - DATA TQ_H2p/ 61023 - 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2+ - 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2+ - 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2+ - 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2+ - 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2+ - 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2+ - 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2+ - 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2+ - 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2+ - A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2+ - B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2+ - C 5.921424842575, 5.969500162036, 6.000000000000/ H2+ - DATA Q_H2p/ 61023 - 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2+ - 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2+ - 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2+ - 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2+ - 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2+ - 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2+ - 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2+ - 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2+ - 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2+ - A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2+ - B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2+ - C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00, 6.854 / H2+ - DATA TQ_He2p/ 61023 - 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2+ - 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2+ - 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2+ - 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2+ - 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2+ - 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2+ - 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2+ - 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2+ - 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2+ - DATA Q_He2p/ 61023 - 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2+ - 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2+ - 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2+ - 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2+ - 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2+ - 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2+ - 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2+ - 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2+ - 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00, 4.354 / He2+ - DATA TQ_C2p/ 61023 - 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2+ - 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2+ - 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2+ - 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2+ - 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2+ - 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2+ - 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2+ - DATA Q_C2p/ 61023 - 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2+ - 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2+ - 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2+ - 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2+ - 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2+ - 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2+ - 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00, C2+ - 8 1.485 / C2+ - DATA TQ_N2p/ 61023 - 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2+ - 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2+ - 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2+ - 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2+ - 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2+ - 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2+ - 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2+ - 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2+ - 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2+ - DATA Q_N2p/ 61023 - 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2+ - 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2+ - 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2+ - 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2+ - 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2+ - 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2+ - 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2+ - 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2+ - 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00, 12.139 / N2+ - DATA TQ_O2p/ 61023 - 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2+ - 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2+ - 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2+ - 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2+ - 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2+ - 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2+ - 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2+ - 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2+ - 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2+ - A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2+ - DATA Q_O2p/ 61023 - 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2+ - 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2+ - 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2+ - 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2+ - 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2+ - 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2+ - 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2+ - 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2+ - 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2+ - A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00, 13.236 / O2+ - DATA TQ_Ne2p/ 61023 - 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2+ - 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2+ - 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2+ - 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2+ - 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2+ - 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2+ - 7 6.000000000000, 22*0.0D+00/ Ne2+ - DATA Q_Ne2p/ 61023 - 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2+ - 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2+ - 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2+ - 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2+ - 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2+ - 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2+ - 7 8.08698787D+00, 22*0.0D+00, 11.856 / Ne2+ - DATA TQ_P2p/ 61023 - 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2+ - 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2+ - 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2+ - 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2+ - 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2+ - 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2+ - 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2+ - 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2+ - DATA Q_P2p/ 61023 - 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2+ - 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2+ - 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2+ - 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2+ - 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2+ - 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2+ - 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2+ - 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00, 5.101 / P2+ - DATA TQ_S2p/ 61023 - 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2+ - 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2+ - 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2+ - 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2+ - 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2+ - 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2+ - 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2+ - 8 6.000000000000, 18*0.0D+00/ S2+ - DATA Q_S2p/ 61023 - 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2+ - 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2+ - 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2+ - 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2+ - 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2+ - 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2+ - 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2+ - 8 9.32791437D+00, 18*0.0D+00, 7.940 / S2+ - DATA TQ_H2m/ 61023 - 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2- - 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2- - 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2- - 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2- - 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2- - 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2- - 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2- - 8 6.000000000000, 18*0.0D+00/ H2- - DATA Q_H2m/ 61023 - 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2- - 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2- - 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2- - 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2- - 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2- - 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2- - 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2- - 8 5.38267523D+00, 18*0.0D+00, 5.852 / H2- - DATA TQ_C2m/ 61023 - 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2- - 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2- - 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2- - 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2- - 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2- - 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2- - 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2- - 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2- - DATA Q_C2m/ 61023 - 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2- - 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2- - 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2- - 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2- - 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2- - 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2- - 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2- - 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00, C2- - 9 0.000 / C2- - DATA TQ_LiH/ 61023 - 1 1.000000000000, 1.024500086928, 1.062675012498, 1.160324850430, LiH - 2 1.285249843264, 1.427574765228, 1.793450043898, 2.216324929048, LiH - 3 2.351450139487, 2.488999938908, 2.850875231735, 2.994125040949, LiH - 4 3.149824633945, 3.297899744966, 3.441174842444, 3.543174676372, LiH - 5 3.637999901490, 3.705299990133, 3.773624840030, 3.912550385195, LiH - 6 3.987325169285, 4.062275052225, 4.206025144788, 4.278125055711, LiH - 7 4.354274678908, 4.437874947947, 4.522999938250, 4.699999824634, LiH - 8 4.831125186144, 4.984449738793, 5.135850091898, 5.293424736887, LiH - 9 5.584900051305, 5.860349725517, 5.944374796927, 6.000000000000, LiH - A 11*0.0D+00/ LiH - DATA Q_LiH/ 61023 - 1 1.35052985D-01, 1.49978809D-01, 1.74464003D-01, 2.42844694D-01, LiH - 2 3.39562723D-01, 4.58727440D-01, 7.91422670D-01, 1.19972013D+00, LiH - 3 1.33298774D+00, 1.47020639D+00, 1.86212306D+00, 2.04549894D+00, LiH - 4 2.27064072D+00, 2.51152540D+00, 2.77205055D+00, 2.97613217D+00, LiH - 5 3.17899963D+00, 3.32903177D+00, 3.48592458D+00, 3.82881480D+00, LiH - 6 4.03709343D+00, 4.26621355D+00, 4.73799142D+00, 4.97211344D+00, LiH - 7 5.20735691D+00, 5.44710252D+00, 5.67007688D+00, 6.07066996D+00, LiH - 8 6.32188037D+00, 6.57850565D+00, 6.80268105D+00, 7.01381358D+00, LiH - 9 7.36559132D+00, 7.67081494D+00, 7.76076657D+00, 7.81973138D+00, LiH - A 11*0.0D+00, 2.270 / LiH - DATA TQ_BeH/ 61023 - 1 1.000000000000, 1.025825118198, 1.066150085047, 1.166924999251, BeH - 2 1.292450034910, 1.433324896396, 1.639724857748, 1.857950079602, BeH - 3 2.101175189873, 2.362400159004, 2.531750103629, 2.685725289858, BeH - 4 2.924125003956, 3.079225071973, 3.215974980940, 3.330625047433, BeH - 5 3.509550130035, 3.689924612863, 3.757424721776, 3.833425307534, BeH - 6 3.968299890894, 4.114174918637, 4.214800129533, 4.326825192713, BeH - 7 4.443999850985, 4.551499944619, 4.837724662171, 5.193899883283, BeH - 8 5.492150233937, 5.829674986174, 5.932374912931, 6.000000000000, BeH - 9 15*0.0D+00/ BeH - DATA Q_BeH/ 61023 - 1 6.51544459D-02, 7.62765116D-02, 9.55810321D-02, 1.53019135D-01, BeH - 2 2.38848179D-01, 3.48070873D-01, 5.23986886D-01, 7.22827216D-01, BeH - 3 9.53642837D-01, 1.20787080D+00, 1.37500999D+00, 1.52914984D+00, BeH - 4 1.78192464D+00, 1.96737251D+00, 2.15121054D+00, 2.32182645D+00, BeH - 5 2.62027437D+00, 2.97174163D+00, 3.12192497D+00, 3.30554330D+00, BeH - 6 3.66654331D+00, 4.08914067D+00, 4.38510607D+00, 4.70796534D+00, BeH - 7 5.03139133D+00, 5.31243121D+00, 5.98896582D+00, 6.69902072D+00, BeH - 8 7.18415785D+00, 7.63991106D+00, 7.76511257D+00, 7.84507263D+00, BeH - 9 15*0.0D+00, 10.965 / BeH - DATA TQ_BH/ 61023 - 1 1.000000000000, 1.027150141070, 1.069625174036, 1.174025169028, BH - 2 1.304274799637, 1.445225185406, 1.648200042184, 1.863275055045, BH - 3 2.112675156964, 2.379675055616, 2.557474899847, 2.727399971703, BH - 4 3.006099925581, 3.116125013111, 3.234574716208, 3.459675091709, BH - 5 3.648824807058, 3.777550160559, 3.896325232077, 4.042624553703, BH - 6 4.155774896469, 4.279924751118, 4.539924993986, 4.765900189189, BH - 7 5.346025101677, 5.596225064950, 5.799425067712, 5.923899953222, BH - 8 6.000000000000, 18*0.0D+00/ BH - DATA Q_BH/ 61023 - 1 4.15504501D-02, 5.05662129D-02, 6.69399420D-02, 1.18345460D-01, BH - 2 2.00671250D-01, 3.05370893D-01, 4.74095211D-01, 6.67212071D-01, BH - 3 9.01999156D-01, 1.16082379D+00, 1.33588411D+00, 1.50550422D+00, BH - 4 1.80229702D+00, 1.93414966D+00, 2.08993480D+00, 2.43136313D+00, BH - 5 2.77093497D+00, 3.03732641D+00, 3.30950223D+00, 3.66650659D+00, BH - 6 3.94681478D+00, 4.24984884D+00, 4.84510594D+00, 5.29691493D+00, BH - 7 6.18962809D+00, 6.49781029D+00, 6.72997451D+00, 6.86678512D+00, BH - 8 6.94891100D+00, 18*0.0D+00, 5.151 / BH - DATA TQ_CH/ 61023 - 1 1.000000000000, 1.173400153049, 1.352299968787, 1.501275029849, CH - 2 1.645824998336, 1.889099838928, 2.089299991354, 2.339149982452, CH - 3 2.590700042421, 2.755125098355, 2.914250076732, 3.257199743645, CH - 4 3.412325335072, 3.589975154366, 3.726075198994, 3.831650279674, CH - 5 3.943250001997, 4.090675046569, 4.166849658089, 4.246025127661, CH - 6 4.353949734018, 4.456725299918, 4.652200103761, 4.824849816870, CH - 7 4.993625104189, 5.239499840183, 5.366225027662, 5.501924682728, CH - 8 5.675225153896, 5.824449898742, 5.931275091934, 5.973149977475, CH - 9 6.000000000000, 14*0.0D+00/ CH - DATA Q_CH/ 61023 - 1 1.07938797D+00, 1.08220703D+00, 1.09814903D+00, 1.13262998D+00, CH - 2 1.18892732D+00, 1.32908283D+00, 1.47621589D+00, 1.68573211D+00, CH - 3 1.91467341D+00, 2.07086946D+00, 2.22814186D+00, 2.62299670D+00, CH - 4 2.84972340D+00, 3.15978821D+00, 3.43548588D+00, 3.67297643D+00, CH - 5 3.94482883D+00, 4.32242285D+00, 4.51712015D+00, 4.71419656D+00, CH - 6 4.97008915D+00, 5.19879308D+00, 5.60046806D+00, 5.93381537D+00, CH - 7 6.25044871D+00, 6.69183963D+00, 6.90412671D+00, 7.11716801D+00, CH - 8 7.36796149D+00, 7.56704273D+00, 7.70161935D+00, 7.75283327D+00, CH - 9 7.78525985D+00, 14*0.0D+00, 12.689 / CH - DATA TQ_NH/ 61023 - 1 1.000000000000, 1.033799806966, 1.087400090412, 1.214300128751, NH - 2 1.380375111127, 1.509025202161, 1.743574862759, 1.992774839548, NH - 3 2.241100014623, 2.498825179425, 2.671974741775, 2.839074965766, NH - 4 2.986900054716, 3.147225086403, 3.354399634102, 3.484274782530, NH - 5 3.607550068234, 3.752924668295, 3.854724597894, 3.935850297345, NH - 6 4.013149953365, 4.175000195062, 4.251399766906, 4.330024930191, NH - 7 4.435325362458, 4.536550177429, 4.724025182026, 4.894600380645, NH - 8 5.062025072611, 5.328575163963, 5.621500211944, 5.859399751340, NH - 9 5.944749734512, 6.000000000000, 13*0.0D+00/ NH - DATA Q_NH/ 61023 - 1 4.88794663D-01, 4.93630140D-01, 5.04157775D-01, 5.45651989D-01, NH - 2 6.34708210D-01, 7.23604309D-01, 9.11981718D-01, 1.13383714D+00, NH - 3 1.36718143D+00, 1.61664972D+00, 1.78687411D+00, 1.95316843D+00, NH - 4 2.10444689D+00, 2.27995836D+00, 2.53929105D+00, 2.72699055D+00, NH - 5 2.92681652D+00, 3.19656177D+00, 3.41368164D+00, 3.60544416D+00, NH - 6 3.80196216D+00, 4.23673832D+00, 4.44146358D+00, 4.64537179D+00, NH - 7 4.90285077D+00, 5.13135394D+00, 5.50891002D+00, 5.81281886D+00, NH - 8 6.08565145D+00, 6.48022093D+00, 6.86604427D+00, 7.15063712D+00, NH - 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00, 0.000 / NH - DATA TQ_OH/ 61023 - 1 1.000000000000, 1.208724996808, 1.465825166175, 1.565150042784, OH - 2 1.671150102995, 1.836800071062, 2.110099698252, 2.339625084024, OH - 3 2.588449818391, 2.767174973546, 2.925825053371, 3.178374943951, OH - 4 3.375624906686, 3.613674991653, 3.709400132708, 3.799074992512, OH - 5 3.930750188759, 4.051949854192, 4.144775406157, 4.237250141562, OH - 6 4.389225186177, 4.517274956027, 4.676924870557, 4.783900024867, OH - 7 4.894600380645, 5.003049700843, 5.185600313879, 5.447500242678, OH - 8 5.746200145710, 5.902425151557, 5.961849728222, 6.000000000000, OH - 9 15*0.0D+00/ OH - DATA Q_OH/ 61023 - 1 1.07919813D+00, 1.08016888D+00, 1.09772270D+00, 1.11783602D+00, OH - 2 1.15088024D+00, 1.22645146D+00, 1.40318914D+00, 1.58582710D+00, OH - 3 1.80512358D+00, 1.97134077D+00, 2.12384152D+00, 2.38508416D+00, OH - 4 2.62282127D+00, 2.96847032D+00, 3.12793307D+00, 3.28942608D+00, OH - 5 3.55126392D+00, 3.81864826D+00, 4.03532200D+00, 4.25583594D+00, OH - 6 4.62463334D+00, 4.94598910D+00, 5.35557988D+00, 5.62311555D+00, OH - 7 5.88446380D+00, 6.12128175D+00, 6.47647742D+00, 6.90630461D+00, OH - 8 7.31667094D+00, 7.50907137D+00, 7.57939525D+00, 7.62384258D+00, OH - 9 15*0.0D+00, 2.553 / OH - DATA TQ_HF/ 61023 - 1 1.000000000000, 1.037124879301, 1.098174875079, 1.247649936558, HF - 2 1.375450017278, 1.537099879224, 1.732850090232, 1.967575202280, HF - 3 2.254725072319, 2.621975301731, 2.794599978907, 2.961699759104, HF - 4 3.113550018859, 3.274699675067, 3.506474875632, 3.698850010909, HF - 5 3.887324831845, 4.018625180801, 4.111274935872, 4.206400224865, HF - 6 4.288800148041, 4.390675241300, 4.467099811312, 4.549175028768, HF - 7 4.677999877295, 4.813799784802, 4.946299982179, 5.080850107457, HF - 8 5.403549972397, 5.727100048457, 5.894925428607, 5.958850239584, HF - 9 6.000000000000, 14*0.0D+00/ HF - DATA Q_HF/ 61023 - 1 3.50501696D-03, 5.67609349D-03, 1.14923002D-02, 4.38057874D-02, HF - 2 9.73393641D-02, 1.95355050D-01, 3.42947169D-01, 5.43552461D-01, HF - 3 8.08252497D-01, 1.16254050D+00, 1.33248554D+00, 1.49915626D+00, HF - 4 1.65562132D+00, 1.83462494D+00, 2.13340810D+00, 2.42863038D+00, HF - 5 2.76556254D+00, 3.03279775D+00, 3.23572290D+00, 3.45130081D+00, HF - 6 3.64166044D+00, 3.88383408D+00, 4.07349162D+00, 4.28546504D+00, HF - 7 4.62747240D+00, 4.98161243D+00, 5.30628797D+00, 5.60983624D+00, HF - 8 6.23325956D+00, 6.73465015D+00, 6.95944244D+00, 7.04040091D+00, HF - 9 7.09136540D+00, 14*0.0D+00, 6.357 / HF - DATA TQ_NaH/ 61023 - 1 1.000000000000, 1.023825063940, 1.060899972876, 1.156125017134, NaH - 2 1.411099873437, 1.751600038514, 2.141650069651, 2.391300126859, NaH - 3 2.535374932932, 2.764875330776, 2.897899970035, 3.037750332450, NaH - 4 3.263875102620, 3.480699690231, 3.591824853882, 3.766800032324, NaH - 5 3.915499881774, 4.030624872391, 4.199649865097, 4.329949932923, NaH - 6 4.502524592244, 4.664600024220, 4.969725197225, 5.126349761523, NaH - 7 5.291499699219, 5.582425441726, 5.848250010250, 5.940024586445, NaH - 8 6.000000000000, 18*0.0D+00/ NaH - DATA Q_NaH/ 61023 - 1 2.61321662D-01, 2.79431279D-01, 3.08263122D-01, 3.85466601D-01, NaH - 2 6.08392080D-01, 9.27616764D-01, 1.30774365D+00, 1.55574095D+00, NaH - 3 1.70280181D+00, 1.95759800D+00, 2.12556107D+00, 2.32256219D+00, NaH - 4 2.68787450D+00, 3.09717137D+00, 3.33406854D+00, 3.74163115D+00, NaH - 5 4.11326746D+00, 4.41614720D+00, 4.87217471D+00, 5.21146250D+00, NaH - 6 5.61900821D+00, 5.95138759D+00, 6.46483605D+00, 6.68698117D+00, NaH - 7 6.90087708D+00, 7.24415850D+00, 7.53543715D+00, 7.63298415D+00, NaH - 8 7.69612841D+00, 18*0.0D+00, 13.292 / NaH - DATA TQ_MgH/ 61023 - 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161449881240, MgH - 2 1.425700063803, 1.786699878423, 2.213899912582, 2.355674681071, MgH - 3 2.502649622747, 2.640400275037, 2.868875070716, 3.000974836940, MgH - 4 3.143125051267, 3.317425083550, 3.421799788304, 3.514450215621, MgH - 5 3.653799941257, 3.939974606728, 4.089975159591, 4.208000376189, MgH - 6 4.314374678332, 4.409974858808, 4.635625119687, 4.796599809618, MgH - 7 4.955700090261, 5.232600046992, 5.530099741504, 5.836049855758, MgH - 8 5.935200375597, 6.000000000000, 17*0.0D+00/ MgH - DATA Q_MgH/ 61023 - 1 5.08273203D-01, 5.25741345D-01, 5.53802531D-01, 6.30137675D-01, MgH - 2 8.55556570D-01, 1.19105186D+00, 1.60660154D+00, 1.74679029D+00, MgH - 3 1.89347781D+00, 2.03432602D+00, 2.28845983D+00, 2.45568128D+00, MgH - 4 2.65689910D+00, 2.93623191D+00, 3.12265831D+00, 3.30305055D+00, MgH - 5 3.60670749D+00, 4.33711051D+00, 4.74461442D+00, 5.05614928D+00, MgH - 6 5.32051602D+00, 5.54230488D+00, 6.01259082D+00, 6.31381354D+00, MgH - 7 6.59066133D+00, 7.02740942D+00, 7.43737626D+00, 7.80998436D+00, MgH - 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00, 12.962 / MgH - DATA TQ_AlH/ 61023 - 1 1.000000000000, 1.024700093739, 1.063150021477, 1.162174901095, AlH - 2 1.424750174919, 1.763499840082, 2.204849943981, 2.402350112069, AlH - 3 2.572800186176, 2.847149892497, 3.019975447026, 3.192525104130, AlH - 4 3.345150265338, 3.461324819234, 3.580324996310, 3.681375064910, AlH - 5 3.787325354642, 3.930400251560, 4.006599841036, 4.086474796391, AlH - 6 4.188049916581, 4.277525157242, 4.480299620016, 4.635650115615, AlH - 7 4.792924631644, 5.143550160128, 5.493550125855, 5.785324917908, AlH - 8 5.916649678051, 6.000000000000, 17*0.0D+00/ AlH - DATA Q_AlH/ 61023 - 1 1.79398302D-01, 1.96125505D-01, 2.23156241D-01, 2.97480046D-01, AlH - 2 5.17470284D-01, 8.29169723D-01, 1.25654030D+00, 1.45159173D+00, AlH - 3 1.62184739D+00, 1.91204704D+00, 2.12117837D+00, 2.36064154D+00, AlH - 4 2.60024303D+00, 2.80045005D+00, 3.02275436D+00, 3.22705549D+00, AlH - 5 3.45652241D+00, 3.77983022D+00, 3.95004436D+00, 4.12193867D+00, AlH - 6 4.32742438D+00, 4.49530056D+00, 4.83492309D+00, 5.06573817D+00, AlH - 7 5.28152430D+00, 5.71873427D+00, 6.11479811D+00, 6.42657377D+00, AlH - 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00, 1.874 / AlH - DATA TQ_SiH/ 61023 - 1 1.000000000000, 1.035049830080, 1.089700157215, 1.226274922073, SiH - 2 1.376400037083, 1.529625221137, 1.728699996521, 1.972124852152, SiH - 3 2.209975059077, 2.470025247938, 2.686200213277, 2.985149685851, SiH - 4 3.111024874541, 3.235899845266, 3.515550239349, 3.618850076618, SiH - 5 3.811800118293, 3.932874959875, 4.086999707121, 4.231174787554, SiH - 6 4.471250064145, 4.601875069066, 4.771750152870, 4.941349866798, SiH - 7 5.067175053447, 5.199674865453, 5.341049967058, 5.477175021575, SiH - 8 5.838299785989, 5.935400342463, 6.000000000000, 16*0.0D+00/ SiH - DATA Q_SiH/ 61023 - 1 1.08936696D+00, 1.09330412D+00, 1.10151722D+00, 1.13512154D+00, SiH - 2 1.19528492D+00, 1.27960704D+00, 1.41632243D+00, 1.61247585D+00, SiH - 3 1.82352756D+00, 2.06729080D+00, 2.27746301D+00, 2.59565620D+00, SiH - 4 2.75033271D+00, 2.92042686D+00, 3.36566858D+00, 3.55365574D+00, SiH - 5 3.94845161D+00, 4.23070381D+00, 4.61500758D+00, 4.97471134D+00, SiH - 6 5.54634292D+00, 5.84671565D+00, 6.22947751D+00, 6.59677457D+00, SiH - 7 6.85309645D+00, 7.10384502D+00, 7.34847630D+00, 7.56307794D+00, SiH - 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00, SiH - 9 5.207 / SiH - DATA TQ_PH/ 61023 - 1 1.000000000000, 1.026125123376, 1.066800101211, 1.170100070462, PH - 2 1.304199798613, 1.454599912580, 1.643149946573, 1.846049827844, PH - 3 2.088999928006, 2.339250003836, 2.533425115661, 2.715875016334, PH - 4 2.859124797568, 3.006299891939, 3.253099709690, 3.541749659325, PH - 5 3.763249957841, 3.862950123204, 3.965325105991, 4.107024963398, PH - 6 4.179150124977, 4.254400000767, 4.353549801846, 4.448200101606, PH - 7 4.621900291001, 4.802749827573, 4.981774928336, 5.244724927171, PH - 8 5.555850158025, 5.844725212621, 5.938649804396, 6.000000000000, PH - 9 15*0.0D+00/ PH - DATA Q_PH/ 61023 - 1 5.80983186D-01, 5.95221598D-01, 6.19029320D-01, 6.87066997D-01, PH - 2 7.87539478D-01, 9.11403333D-01, 1.07775658D+00, 1.26563661D+00, PH - 3 1.49797968D+00, 1.74230296D+00, 1.93407078D+00, 2.11622595D+00, PH - 4 2.26334670D+00, 2.42433083D+00, 2.73601721D+00, 3.19771185D+00, PH - 5 3.64571364D+00, 3.87896657D+00, 4.13766356D+00, 4.51200454D+00, PH - 6 4.70042923D+00, 4.88998942D+00, 5.12446102D+00, 5.33037401D+00, PH - 7 5.66759416D+00, 5.97942185D+00, 6.26428774D+00, 6.65023591D+00, PH - 8 7.05978543D+00, 7.40265162D+00, 7.50846383D+00, 7.57641934D+00, PH - 9 15*0.0D+00, 6.941 / PH - DATA TQ_HS/ 61023 - 1 1.000000000000, 1.033824807423, 1.087525092817, 1.228049958588, HS - 2 1.367299827334, 1.507150157465, 1.734825133690, 1.935974975560, HS - 3 2.165424874516, 2.378999908238, 2.587324640122, 2.770550382910, HS - 4 3.188299858056, 3.561450165949, 3.669900039162, 3.801924863778, HS - 5 3.887399818667, 3.978924732679, 4.131249916780, 4.201500127916, HS - 6 4.280549857890, 4.374150132554, 4.465475085298, 4.671199882467, HS - 7 4.890300293536, 5.167899627539, 5.518425129391, 5.762324850184, HS - 8 5.909824886867, 6.000000000000, 17*0.0D+00/ HS - DATA Q_HS/ 61023 - 1 7.81525218D-01, 7.83186883D-01, 7.87090169D-01, 8.07782802D-01, HS - 2 8.47856092D-01, 9.09066425D-01, 1.04702682D+00, 1.19795795D+00, HS - 3 1.39178181D+00, 1.58541585D+00, 1.78203160D+00, 1.95985177D+00, HS - 4 2.41443559D+00, 2.96018615D+00, 3.15072639D+00, 3.40714695D+00, HS - 5 3.59077424D+00, 3.80303624D+00, 4.17624215D+00, 4.34693911D+00, HS - 6 4.53205276D+00, 4.73866987D+00, 4.92652158D+00, 5.30687383D+00, HS - 7 5.66319206D+00, 6.06177529D+00, 6.50201563D+00, 6.78040320D+00, HS - 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00, 6.552 / HS - DATA TQ_HCl/ 61023 - 1 1.000000000000, 1.024175075860, 1.061949996707, 1.155275154985, HCl - 2 1.281275012396, 1.419900077318, 1.619924888617, 1.825824836663, HCl - 3 2.161750233638, 2.504650032127, 2.683300052519, 2.839325020297, HCl - 4 3.091799860420, 3.259000010167, 3.414575044111, 3.628299748346, HCl - 5 3.745399964299, 3.866250050744, 4.026549955528, 4.096974930833, HCl - 6 4.168549776897, 4.266250138743, 4.326875203363, 4.382224749135, HCl - 7 4.433650126272, 4.513099938580, 4.577475321624, 4.647400042280, HCl - 8 4.717249762713, 4.806700019631, 4.897325061972, 5.082125385609, HCl - 9 5.455350002667, 5.699024965827, 5.880400037135, 5.953375193794, HCl - A 6.000000000000, 10*0.0D+00/ HCl - DATA Q_HCl/ 61023 - 1 6.04745499D-02, 7.04340892D-02, 8.77296973D-02, 1.38698740D-01, HCl - 2 2.22303916D-01, 3.27841963D-01, 4.96214625D-01, 6.82056353D-01, HCl - 3 1.00051782D+00, 1.33571449D+00, 1.51263055D+00, 1.66893641D+00, HCl - 4 1.93647637D+00, 2.13759473D+00, 2.35024942D+00, 2.68665751D+00, HCl - 5 2.89348660D+00, 3.12584308D+00, 3.46849120D+00, 3.63127864D+00, HCl - 6 3.80489224D+00, 4.06368101D+00, 4.24542788D+00, 4.42976822D+00, HCl - 7 4.61627882D+00, 4.92472298D+00, 5.18175855D+00, 5.45764293D+00, HCl - 8 5.72325778D+00, 6.04376626D+00, 6.34408712D+00, 6.88254792D+00, HCl - 9 7.71511152D+00, 8.12456142D+00, 8.38458628D+00, 8.48139685D+00, HCl - A 8.54134678D+00, 10*0.0D+00, 7.341 / HCl - DATA TQ_KH/ 61023 - 1 1.000000000000, 1.058424917560, 1.149325082136, 1.390524870935, KH - 2 1.691925101230, 2.029324844424, 2.207750422239, 2.375000007897, KH - 3 2.594750220414, 2.806849994726, 3.189399667687, 3.305250265420, KH - 4 3.442075039304, 3.532250216476, 3.629800078074, 3.769200289952, KH - 5 3.844300117229, 3.922574676162, 4.022675028439, 4.112150127045, KH - 6 4.299275044639, 4.483174974715, 4.668299714364, 4.864399872009, KH - 7 5.076425112137, 5.446975122773, 5.775824791290, 6.000000000000, KH - 8 19*0.0D+00/ KH - DATA Q_KH/ 61023 - 1 6.86822243D-01, 7.36090780D-01, 8.15068903D-01, 1.03470546D+00, KH - 2 1.32185790D+00, 1.65198334D+00, 1.82872723D+00, 1.99648056D+00, KH - 3 2.22880478D+00, 2.48472078D+00, 3.06425641D+00, 3.27133158D+00, KH - 4 3.53760119D+00, 3.72847620D+00, 3.94855797D+00, 4.27498632D+00, KH - 5 4.44768303D+00, 4.61993611D+00, 4.82502454D+00, 4.99280524D+00, KH - 6 5.30043643D+00, 5.55954602D+00, 5.79370273D+00, 6.02481808D+00, KH - 7 6.26268701D+00, 6.65969674D+00, 7.00008438D+00, 7.22855583D+00, KH - 8 19*0.0D+00, 8.073 / KH - DATA TQ_CaH/ 61023 - 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161224875078, CaH - 2 1.418175025408, 1.735350145567, 2.193549951582, 2.349050179280, CaH - 3 2.496800255657, 2.844975249949, 3.001774703147, 3.166224743194, CaH - 4 3.310000409143, 3.459500122024, 3.565449663294, 3.690899792355, CaH - 5 3.775874811595, 3.892274971433, 4.088699882703, 4.169399959875, CaH - 6 4.259750163794, 4.365649902864, 4.470550185306, 4.689324705591, CaH - 7 4.904749773213, 5.136749929839, 5.476850076902, 5.739649817611, CaH - 8 5.896825155262, 5.959900063505, 6.000000000000, 16*0.0D+00/ CaH - DATA Q_CaH/ 61023 - 1 6.07112027D-01, 6.26607170D-01, 6.57547675D-01, 7.39831451D-01, CaH - 2 9.68968614D-01, 1.26850432D+00, 1.71609544D+00, 1.87002327D+00, CaH - 3 2.01788354D+00, 2.39804530D+00, 2.60059188D+00, 2.84014415D+00, CaH - 4 3.07198530D+00, 3.33493608D+00, 3.53750075D+00, 3.80379836D+00, CaH - 5 4.00710385D+00, 4.31980712D+00, 4.90508412D+00, 5.14636082D+00, CaH - 6 5.40629637D+00, 5.69199383D+00, 5.95299865D+00, 6.43318241D+00, CaH - 7 6.83919275D+00, 7.22011373D+00, 7.69696281D+00, 8.01868695D+00, CaH - 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00, CaH - 9 11.745 / CaH - DATA TQ_TiH/ 61023 - 1 1.000000000000, 1.098574882803, 1.276300120171, 1.467100192320, TiH - 2 1.655875053184, 1.816375102377, 1.962775106907, 2.259750180244, TiH - 3 2.449149944258, 2.620675020303, 2.782575255160, 2.939274704990, TiH - 4 3.077575342405, 3.207300404949, 3.395800320101, 3.529799764301, TiH - 5 3.658325117187, 3.813424851027, 3.979549627810, 4.085499962177, TiH - 6 4.187749967688, 4.369000049181, 4.583575262773, 4.743825076276, TiH - 7 4.931600042584, 5.127924661237, 5.464550069624, 5.766525086305, TiH - 8 5.910299920246, 6.000000000000, 17*0.0D+00/ TiH - DATA Q_TiH/ 61023 - 1 1.14731427D+00, 1.15026516D+00, 1.16776275D+00, 1.21845907D+00, TiH - 2 1.31621745D+00, 1.44392411D+00, 1.59616167D+00, 1.98043085D+00, TiH - 3 2.24768070D+00, 2.49650481D+00, 2.74861761D+00, 3.02321479D+00, TiH - 4 3.29647073D+00, 3.57905185D+00, 4.03173583D+00, 4.38363952D+00, TiH - 5 4.74397821D+00, 5.19467377D+00, 5.66365980D+00, 5.94099684D+00, TiH - 6 6.18711273D+00, 6.56691169D+00, 6.93328916D+00, 7.16528187D+00, TiH - 7 7.40979337D+00, 7.64618481D+00, 8.02434700D+00, 8.34596979D+00, TiH - 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00, 8.703 / TiH - DATA TQ_CrH/ 61023 - 1 1.000000000000, 1.023975069049, 1.061324982522, 1.157399810356, CrH - 2 1.414874947605, 1.787574900679, 2.241350065711, 2.405424813012, CrH - 3 2.568224993469, 2.892249981093, 3.021300247353, 3.165724827100, CrH - 4 3.283325138671, 3.404699792102, 3.490949970251, 3.581850328826, CrH - 5 3.666999633919, 3.737325136908, 3.801174989984, 3.980424639070, CrH - 6 4.066274840722, 4.155924928910, 4.262999909653, 4.371025095009, CrH - 7 4.604324647995, 4.944574777741, 5.312075064027, 5.588324797528, CrH - 8 5.820074720758, 5.930475222118, 6.000000000000, 16*0.0D+00/ CrH - DATA Q_CrH/ 61023 - 1 9.65476407D-01, 9.81944940D-01, 1.00850396D+00, 1.08112817D+00, CrH - 2 1.29732439D+00, 1.64141098D+00, 2.08222760D+00, 2.24449578D+00, CrH - 3 2.40723461D+00, 2.75539777D+00, 2.91536760D+00, 3.11525601D+00, CrH - 4 3.29558662D+00, 3.49971954D+00, 3.65864010D+00, 3.84380616D+00, CrH - 5 4.03937278D+00, 4.21929709D+00, 4.39594822D+00, 4.92788635D+00, CrH - 6 5.18161479D+00, 5.43521982D+00, 5.71785997D+00, 5.97897398D+00, CrH - 7 6.46652920D+00, 7.03303336D+00, 7.52374307D+00, 7.84654758D+00, CrH - 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00, CrH - 9 6.490 / CrH - DATA TQ_MnH/ 61023 - 1 1.000000000000, 1.024475086077, 1.062625011553, 1.160749862069, MnH - 2 1.419675070548, 1.748674967951, 2.188774780509, 2.377149640534, MnH - 3 2.555325244928, 2.817325088285, 2.929300148217, 3.045525000236, MnH - 4 3.372125330642, 3.475950224833, 3.633524910764, 3.719150072661, MnH - 5 3.809650333407, 3.965100146739, 4.129124938013, 4.235399743326, MnH - 6 4.339049940725, 4.533900032069, 4.678149909456, 4.843049851992, MnH - 7 5.016974999157, 5.194374805594, 5.527475159697, 5.811525166774, MnH - 8 5.926599920822, 6.000000000000, 17*0.0D+00/ MnH - DATA Q_MnH/ 61023 - 1 1.05941964D+00, 1.07698083D+00, 1.10518568D+00, 1.18171165D+00, MnH - 2 1.40321603D+00, 1.70840262D+00, 2.13572464D+00, 2.32198235D+00, MnH - 3 2.50031490D+00, 2.77900358D+00, 2.91204687D+00, 3.06313324D+00, MnH - 4 3.56846690D+00, 3.75588718D+00, 4.07231926D+00, 4.26402456D+00, MnH - 5 4.48092462D+00, 4.87108796D+00, 5.27274218D+00, 5.51349055D+00, MnH - 6 5.72933706D+00, 6.08529380D+00, 6.31403753D+00, 6.54949322D+00, MnH - 7 6.77664222D+00, 6.99259649D+00, 7.36983171D+00, 7.67357427D+00, MnH - 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00, 12.209 / MnH - DATA TQ_FeH/ 61023 - 1 1.000000000000, 1.035999852615, 1.093150108697, 1.247974948210, FeH - 2 1.408574809859, 1.572750170524, 1.705049928246, 1.884050220092, FeH - 3 2.032025164706, 2.282450258494, 2.493150197888, 2.716474916746, FeH - 4 2.963924933352, 3.148674834276, 3.336349817608, 3.499600057395, FeH - 5 3.705124954277, 3.865099806026, 3.980299613551, 4.100950232633, FeH - 6 4.257149766821, 4.416999638370, 4.610324732965, 4.795100069994, FeH - 7 5.043399742631, 5.277500161473, 5.459600118209, 5.627549579284, FeH - 8 6.000000000000, 18*0.0D+00/ FeH - DATA Q_FeH/ 61023 - 1 1.00225149D+00, 1.00351122D+00, 1.00661513D+00, 1.02547414D+00, FeH - 2 1.06779042D+00, 1.13826668D+00, 1.21456836D+00, 1.34641029D+00, FeH - 3 1.48293141D+00, 1.77176446D+00, 2.06441300D+00, 2.42144255D+00, FeH - 4 2.88564987D+00, 3.29081727D+00, 3.75127430D+00, 4.17904697D+00, FeH - 5 4.73981906D+00, 5.18636520D+00, 5.50399872D+00, 5.82256776D+00, FeH - 6 6.20093069D+00, 6.54052684D+00, 6.88686714D+00, 7.15993211D+00, FeH - 7 7.46145049D+00, 7.70941033D+00, 7.89473373D+00, 8.06491817D+00, FeH - 8 8.44288964D+00, 18*0.0D+00, 6.907 / FeH - DATA TQ_CoH/ 61023 - 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165749983649, CoH - 2 1.295375100533, 1.441125075404, 1.796475107487, 2.235099695847, CoH - 3 2.400724762438, 2.561300201756, 2.838399818533, 2.951075043184, CoH - 4 3.078925121142, 3.256224902490, 3.488500006859, 3.630325067392, CoH - 5 3.760450147413, 3.863774986995, 3.965550065243, 4.115674916512, CoH - 6 4.268550153085, 4.413475220340, 4.570499792728, 4.768725178565, CoH - 7 4.917899642202, 5.075549929143, 5.255425048516, 5.426050008343, CoH - 8 5.798549876927, 5.920150061166, 6.000000000000, 16*0.0D+00/ CoH - DATA Q_CoH/ 61023 - 1 1.44199915D-01, 1.60027051D-01, 1.85934026D-01, 2.58122763D-01, CoH - 2 3.60074864D-01, 4.83566637D-01, 8.08336210D-01, 1.23223860D+00, CoH - 3 1.39556032D+00, 1.55581909D+00, 1.84982627D+00, 1.98352606D+00, CoH - 4 2.14942745D+00, 2.40600198D+00, 2.78512526D+00, 3.03733994D+00, CoH - 5 3.28168158D+00, 3.48480859D+00, 3.69218005D+00, 4.00507039D+00, CoH - 6 4.31896167D+00, 4.60269625D+00, 4.89467744D+00, 5.24670719D+00, CoH - 7 5.50002795D+00, 5.75379555D+00, 6.02295029D+00, 6.25833815D+00, CoH - 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00, CoH - 9 15.636 / CoH - DATA TQ_NiH/ 61023 - 1 1.000000000000, 1.088075109101, 1.255675130998, 1.400525104976, NiH - 2 1.535674867259, 1.859650126774, 2.007724750495, 2.169649986708, NiH - 3 2.296274868995, 2.416024776334, 2.616225022516, 2.818449964134, NiH - 4 3.032875208493, 3.306275088416, 3.478524789400, 3.634475104545, NiH - 5 3.738000091377, 3.841299925608, 3.982675033712, 4.138174951554, NiH - 6 4.305600202241, 4.478149859577, 4.595900107861, 4.726225177428, NiH - 7 4.855599672676, 4.978449805628, 5.254500008455, 5.528574973560, NiH - 8 5.834700076507, 5.934875382924, 6.000000000000, 16*0.0D+00/ NiH - DATA Q_NiH/ 61023 - 1 1.30190763D+00, 1.30394080D+00, 1.31702051D+00, 1.34564328D+00, NiH - 2 1.39116143D+00, 1.57032321D+00, 1.67779449D+00, 1.80800800D+00, NiH - 3 1.91721615D+00, 2.02652719D+00, 2.22795249D+00, 2.46649735D+00, NiH - 4 2.76604363D+00, 3.21378458D+00, 3.52865219D+00, 3.83715457D+00, NiH - 5 4.05820090D+00, 4.29264132D+00, 4.62569854D+00, 4.98224199D+00, NiH - 6 5.33138741D+00, 5.65084035D+00, 5.85071737D+00, 6.06036033D+00, NiH - 7 6.25990663D+00, 6.44276685D+00, 6.82929876D+00, 7.17846444D+00, NiH - 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00, NiH - 9 3.386 / NiH - DATA TQ_CuH/ 61023 - 1 1.000000000000, 1.024300080117, 1.062100000111, 1.158974822099, CuH - 2 1.281849917784, 1.416374980287, 1.635350183541, 1.835650064561, CuH - 3 2.072225159993, 2.324374925179, 2.474725310965, 2.624600065819, CuH - 4 2.757924775688, 2.993125207350, 3.159699882928, 3.313299883899, CuH - 5 3.445374764066, 3.575549922312, 3.668249708028, 3.764825294144, CuH - 6 3.840825005602, 3.909924856966, 3.976725100670, 4.082800404645, CuH - 7 4.166699682833, 4.232850023475, 4.298724918947, 4.391525094716, CuH - 8 4.472324878075, 4.600250357614, 4.739249899619, 4.931550051357, CuH - 9 5.193699915995, 5.467699789820, 5.821424995221, 5.929000088544, CuH - A 6.000000000000, 10*0.0D+00/ CuH - DATA Q_CuH/ 61023 - 1 1.21379011D-01, 1.35539068D-01, 1.58863403D-01, 2.24751546D-01, CuH - 2 3.18008111D-01, 4.28928011D-01, 6.22610477D-01, 8.08897907D-01, CuH - 3 1.03565691D+00, 1.28219091D+00, 1.43078969D+00, 1.58042998D+00, CuH - 4 1.71692946D+00, 1.97968101D+00, 2.19534105D+00, 2.42160376D+00, CuH - 5 2.63846334D+00, 2.87442220D+00, 3.05951132D+00, 3.27384242D+00, CuH - 6 3.46329996D+00, 3.65421489D+00, 3.85494077D+00, 4.19535370D+00, CuH - 7 4.46879954D+00, 4.67894972D+00, 4.87977803D+00, 5.14574237D+00, CuH - 8 5.36113776D+00, 5.67518238D+00, 5.98666443D+00, 6.37858736D+00, CuH - 9 6.84888201D+00, 7.26768429D+00, 7.72596538D+00, 7.85289065D+00, CuH - A 7.93441472D+00, 10*0.0D+00, 4.167 / CuH - DATA TQ_ZnH/ 61023 - 1 1.000000000000, 1.025125106114, 1.064250042270, 1.164449959677, ZnH - 2 1.442800123233, 1.771275010587, 2.206525250338, 2.390650234184, ZnH - 3 2.566574918681, 2.836199830174, 2.946600038056, 3.067775073230, ZnH - 4 3.219550160531, 3.376899688815, 3.522275083284, 3.611675004395, ZnH - 5 3.708675250303, 3.791749679805, 3.894175289274, 4.018625180801, ZnH - 6 4.121175122894, 4.210649932387, 4.319224835612, 4.412175312827, ZnH - 7 4.542049607651, 4.668124676063, 4.981124784129, 5.293774814384, ZnH - 8 5.574624881077, 5.818125023575, 5.929550204523, 6.000000000000, ZnH - 9 15*0.0D+00/ ZnH - DATA Q_ZnH/ 61023 - 1 4.69145532D-01, 4.85783850D-01, 5.12777194D-01, 5.86981311D-01, ZnH - 2 8.19330727D-01, 1.12139348D+00, 1.54257424D+00, 1.72439182D+00, ZnH - 3 1.90052139D+00, 2.18947231D+00, 2.32289194D+00, 2.48424695D+00, ZnH - 4 2.71173368D+00, 2.98156700D+00, 3.26665759D+00, 3.45874192D+00, ZnH - 5 3.67652090D+00, 3.86526703D+00, 4.09562418D+00, 4.37325326D+00, ZnH - 6 4.60634953D+00, 4.81426871D+00, 5.06634081D+00, 5.27468187D+00, ZnH - 7 5.54546250D+00, 5.78277143D+00, 6.28068394D+00, 6.69270102D+00, ZnH - 8 7.02181052D+00, 7.28906965D+00, 7.40778618D+00, 7.48199553D+00, ZnH - 9 15*0.0D+00, 4.726 / ZnH - DATA TQ_GaH/ 61023 - 1 1.000000000000, 1.023450051169, 1.059949951343, 1.153875180903, GaH - 2 1.404550186948, 1.773600069005, 2.231674914609, 2.399924619182, GaH - 3 2.564049747171, 2.879124919328, 3.009025015252, 3.151825012582, GaH - 4 3.291899647964, 3.437500006894, 3.557399905426, 3.699999807709, GaH - 5 3.766325111276, 3.830700076463, 4.009725178916, 4.087024702870, GaH - 6 4.172949751996, 4.272025126978, 4.368450146570, 4.581325205218, GaH - 7 4.754224955416, 4.929050110870, 5.218875034157, 5.576450125161, GaH - 8 5.844850240510, 5.938924758923, 6.000000000000, 16*0.0D+00/ GaH - DATA Q_GaH/ 61023 - 1 1.91461779D-01, 2.07682221D-01, 2.33777213D-01, 3.04989092D-01, GaH - 2 5.15429653D-01, 8.55752641D-01, 1.30054217D+00, 1.46693625D+00, GaH - 3 1.63111057D+00, 1.97013316D+00, 2.13112958D+00, 2.32857668D+00, GaH - 4 2.54447568D+00, 2.79291395D+00, 3.01917413D+00, 3.32797656D+00, GaH - 5 3.49185536D+00, 3.66349526D+00, 4.17761580D+00, 4.39843682D+00, GaH - 6 4.63256158D+00, 4.88312572D+00, 5.10632965D+00, 5.53887245D+00, GaH - 7 5.84723095D+00, 6.13247355D+00, 6.55858192D+00, 7.01901892D+00, GaH - 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00, GaH - 9 17.217 / GaH - DATA TQ_GeH/ 61023 - 1 1.000000000000, 1.032924790976, 1.084175029979, 1.212750113110, GeH - 2 1.508950200226, 1.717075197721, 1.954574906748, 2.177274811879, GeH - 3 2.403874911143, 2.539550035587, 2.670100064677, 2.895925298728, GeH - 4 3.103224827227, 3.420050084463, 3.530824908238, 3.664475032394, GeH - 5 3.748675214196, 3.838574851213, 3.995750045192, 4.073400076967, GeH - 6 4.154274848526, 4.260775086811, 4.351500136015, 4.558200022127, GeH - 7 4.710324996325, 4.858774867077, 5.139525228057, 5.290024945760, GeH - 8 5.434650362034, 5.823600036064, 5.929700236153, 6.000000000000, GeH - 9 15*0.0D+00/ GeH - DATA Q_GeH/ 61023 - 1 1.09493042D+00, 1.09991684D+00, 1.10973775D+00, 1.14658749D+00, GeH - 2 1.29636557D+00, 1.44346048D+00, 1.63809815D+00, 1.83697301D+00, GeH - 3 2.04931169D+00, 2.17988648D+00, 2.30858059D+00, 2.54753717D+00, GeH - 4 2.80262186D+00, 3.28431172D+00, 3.48160475D+00, 3.74522025D+00, GeH - 5 3.92923057D+00, 4.14122792D+00, 4.53316954D+00, 4.72504968D+00, GeH - 6 4.91719503D+00, 5.15454034D+00, 5.34239745D+00, 5.73166315D+00, GeH - 7 5.99714360D+00, 6.24673915D+00, 6.69175382D+00, 6.91137253D+00, GeH - 8 7.10915544D+00, 7.58782671D+00, 7.70847611D+00, 7.78676059D+00, GeH - 9 15*0.0D+00, 4.786 / GeH - DATA TQ_AsH/ 61023 - 1 1.000000000000, 1.027075139776, 1.069225163604, 1.177224811940, AsH - 2 1.318250128149, 1.476124918989, 1.862325172929, 2.321700073055, AsH - 3 2.498925162597, 2.673099779045, 2.825774972423, 2.976275169911, AsH - 4 3.092699793328, 3.216824835357, 3.382374731454, 3.585399976887, AsH - 5 3.727249998142, 3.879900097380, 4.037975303395, 4.254274972295, AsH - 6 4.421499816555, 4.672299695499, 4.844750211422, 5.151599943451, AsH - 7 5.321324983554, 5.498550245505, 5.818399976925, 5.928249930392, AsH - 8 6.000000000000, 18*0.0D+00/ AsH - DATA Q_AsH/ 61023 - 1 6.19510482D-01, 6.36389322D-01, 6.64092095D-01, 7.41647770D-01, AsH - 2 8.53577437D-01, 9.88775538D-01, 1.34509320D+00, 1.79146642D+00, AsH - 3 1.96672499D+00, 2.14055673D+00, 2.29690697D+00, 2.46077384D+00, AsH - 4 2.59874912D+00, 2.75957063D+00, 2.99766267D+00, 3.32437059D+00, AsH - 5 3.57275821D+00, 3.85753440D+00, 4.17168331D+00, 4.61984869D+00, AsH - 6 4.95771140D+00, 5.43035389D+00, 5.73898589D+00, 6.25991458D+00, AsH - 7 6.52410833D+00, 6.77850984D+00, 7.18940816D+00, 7.31951177D+00, AsH - 8 7.40220659D+00, 18*0.0D+00, 11.141 / AsH - DATA TQ_SeH/ 61023 - 1 1.000000000000, 1.024050071603, 1.061674990466, 1.158924821151, SeH - 2 1.269724977808, 1.386949892371, 1.757175165675, 2.024249735906, SeH - 3 2.296374852510, 2.481224785139, 2.647724990853, 2.863100080113, SeH - 4 2.947900158028, 3.048349835083, 3.243100197815, 3.471450009168, SeH - 5 3.627724621950, 3.775099641095, 4.258799970710, 4.493325165349, SeH - 6 4.715175132430, 4.949474898729, 5.060625321611, 5.184925394183, SeH - 7 5.340400075905, 5.484324772915, 5.815324660984, 5.927199821767, SeH - 8 6.000000000000, 18*0.0D+00/ SeH - DATA Q_SeH/ 61023 - 1 1.08734245D+00, 1.08954990D+00, 1.09386928D+00, 1.11086381D+00, SeH - 2 1.14215450D+00, 1.18975172D+00, 1.42090820D+00, 1.63785836D+00, SeH - 3 1.88200431D+00, 2.05570737D+00, 2.21675815D+00, 2.44084997D+00, SeH - 4 2.53951184D+00, 2.66755687D+00, 2.95302479D+00, 3.33931491D+00, SeH - 5 3.62429316D+00, 3.90222025D+00, 4.84763475D+00, 5.31421857D+00, SeH - 6 5.75534128D+00, 6.21337325D+00, 6.42194789D+00, 6.64407907D+00, SeH - 7 6.90230131D+00, 7.12159694D+00, 7.56590786D+00, 7.70186314D+00, SeH - 8 7.78752278D+00, 18*0.0D+00, 4.480 / SeH - DATA TQ_HBr/ 61023 - 1 1.000000000000, 1.027600150087, 1.070575196726, 1.180199839559, HBr - 2 1.318950141934, 1.477474949136, 1.691400093156, 1.918500032989, HBr - 3 2.179825269419, 2.463899916517, 2.633950017864, 2.788250262831, HBr - 4 3.036450148068, 3.201225071803, 3.360924840483, 3.599275225430, HBr - 5 3.718825004438, 3.840250102438, 3.921549827827, 4.010825100109, HBr - 6 4.079899952166, 4.151724981696, 4.248025354608, 4.307974981250, HBr - 7 4.364249885502, 4.416824667262, 4.497875362202, 4.563924772708, HBr - 8 4.633199832988, 4.701800196869, 4.788300248965, 4.876399763911, HBr - 9 5.063849769633, 5.247225355842, 5.447050139902, 5.725300352799, HBr - A 5.896350230428, 5.959425143160, 6.000000000000, 8*0.0D+00/ HBr - DATA Q_HBr/ 61023 - 1 1.05618807D-01, 1.20801580D-01, 1.46245969D-01, 2.19450161D-01, HBr - 2 3.24750571D-01, 4.56746084D-01, 6.47645826D-01, 8.60233965D-01, HBr - 3 1.11220605D+00, 1.39116338D+00, 1.55978095D+00, 1.71446127D+00, HBr - 4 1.97726119D+00, 2.17462475D+00, 2.39195753D+00, 2.76897002D+00, HBr - 5 2.98269851D+00, 3.21931322D+00, 3.39061785D+00, 3.59099703D+00, HBr - 6 3.75413235D+00, 3.93177901D+00, 4.19086926D+00, 4.37230057D+00, HBr - 7 4.56092029D+00, 4.75270546D+00, 5.06901154D+00, 5.33376450D+00, HBr - 8 5.60774018D+00, 5.86907462D+00, 6.17976874D+00, 6.47278817D+00, HBr - 9 7.01950310D+00, 7.46364559D+00, 7.86422822D+00, 8.31692758D+00, HBr - A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00, HBr - B 6.228 / HBr - DATA TQ_RbH/ 61023 - 1 1.000000000000, 1.058599921436, 1.149750091641, 1.392024914824, RbH - 2 1.682724889593, 2.010000229624, 2.173149787979, 2.328825118962, RbH - 3 2.580124951315, 2.783300133053, 2.952250297475, 3.140000349659, RbH - 4 3.284949868354, 3.409774870403, 3.508599933336, 3.604774572964, RbH - 5 3.751624720973, 3.824249922812, 3.900699766837, 4.005799970586, RbH - 6 4.104074702588, 4.279324852649, 4.462124690917, 4.641625064006, RbH - 7 4.847249873825, 5.061900094843, 5.484874684202, 5.844325123377, RbH - 8 6.000000000000, 18*0.0D+00/ RbH - DATA Q_RbH/ 61023 - 1 4.30431864D-01, 4.80947303D-01, 5.61568729D-01, 7.84775509D-01, RbH - 2 1.06326135D+00, 1.38413401D+00, 1.54584025D+00, 1.70170396D+00, RbH - 3 1.96679196D+00, 2.21234241D+00, 2.44828319D+00, 2.74677149D+00, RbH - 4 3.00332422D+00, 3.24432053D+00, 3.45059035D+00, 3.66417452D+00, RbH - 5 4.00174047D+00, 4.16541177D+00, 4.33046367D+00, 4.54154531D+00, RbH - 6 4.72126978D+00, 5.00416205D+00, 5.26146562D+00, 5.49071687D+00, RbH - 7 5.73584769D+00, 5.97853399D+00, 6.43195710D+00, 6.80275300D+00, RbH - 8 6.96116308D+00, 18*0.0D+00, 7.885 / RbH - DATA TQ_SrH/ 61023 - 1 1.000000000000, 1.059399939159, 1.152200150770, 1.394724965585, SrH - 2 1.708850013784, 2.131399868400, 2.286250116037, 2.437075050749, SrH - 3 2.757999792232, 2.896100269904, 3.028150054141, 3.215675032323, SrH - 4 3.363250059023, 3.456100168149, 3.585999875744, 3.682599897183, SrH - 5 3.792949648351, 3.901549945563, 4.052999869206, 4.190999791181, SrH - 6 4.285099864676, 4.380999954506, 4.577525322988, 4.713199775250, SrH - 7 4.873625243681, 5.045774943018, 5.221674983621, 5.542474549050, SrH - 8 5.827400304614, 5.932299925136, 6.000000000000, 16*0.0D+00/ SrH - DATA Q_SrH/ 61023 - 1 6.59898200D-01, 7.09234687D-01, 7.88930123D-01, 1.00820577D+00, SrH - 2 1.30661347D+00, 1.72043770D+00, 1.87403907D+00, 2.02508004D+00, SrH - 3 2.36969944D+00, 2.54078002D+00, 2.72261765D+00, 3.01304534D+00, SrH - 4 3.26792916D+00, 3.44094329D+00, 3.70394994D+00, 3.92043867D+00, SrH - 5 4.19214857D+00, 4.47974320D+00, 4.89363968D+00, 5.25927653D+00, SrH - 6 5.49161302D+00, 5.71015341D+00, 6.10059539D+00, 6.33233226D+00, SrH - 7 6.57710579D+00, 6.81417292D+00, 7.03685915D+00, 7.40948841D+00, SrH - 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00, SrH - 9 10.835 / SrH - DATA TQ_AgH/ 61023 - 1 1.000000000000, 1.025625114745, 1.065575070747, 1.168025019715, AgH - 2 1.450974828235, 1.797200127306, 2.248500246303, 2.434100216635, AgH - 3 2.609099802089, 2.913575191537, 3.034000013193, 3.159849857071, AgH - 4 3.393800200450, 3.509950212855, 3.619150030442, 3.688124902957, AgH - 5 3.753049694961, 3.924175014530, 4.018225095919, 4.191849966955, AgH - 6 4.301200004254, 4.420724942684, 4.580650065534, 4.752149649977, AgH - 7 5.026099854138, 5.335225008168, 5.601950060483, 5.825699954182, AgH - 8 5.932699933881, 6.000000000000, 17*0.0D+00/ AgH - DATA Q_AgH/ 61023 - 1 1.77211980D-01, 1.94502647D-01, 2.22536924D-01, 2.99480346D-01, AgH - 2 5.37807186D-01, 8.58045715D-01, 1.29621613D+00, 1.47976437D+00, AgH - 3 1.65492650D+00, 1.98267608D+00, 2.13100819D+00, 2.30224906D+00, AgH - 4 2.66878204D+00, 2.87557330D+00, 3.08769176D+00, 3.23181384D+00, AgH - 5 3.37472271D+00, 3.77580728D+00, 4.00314380D+00, 4.42789170D+00, AgH - 6 4.69711453D+00, 4.98534133D+00, 5.34565803D+00, 5.68852916D+00, AgH - 7 6.14821592D+00, 6.57427090D+00, 6.89500387D+00, 7.14490613D+00, AgH - 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00, 14.465 / AgH - DATA TQ_CdH/ 61023 - 1 1.000000000000, 1.022750027330, 1.058149911467, 1.149425084373, CdH - 2 1.388349818744, 1.763749844954, 2.193724922646, 2.461299818901, CdH - 3 2.825049822154, 2.964850132547, 3.117575277562, 3.310750294015, CdH - 4 3.517099988465, 3.693449970074, 3.888224962176, 3.972099912182, CdH - 5 4.055025303897, 4.210999873407, 4.284000018697, 4.365524875032, CdH - 6 4.459350158890, 4.552799836680, 4.753824871291, 4.980074551180, CdH - 7 5.266400109605, 5.502099651983, 5.729424655368, 5.893700176228, CdH - 8 5.958600281508, 6.000000000000, 17*0.0D+00/ CdH - DATA Q_CdH/ 61023 - 1 5.31458835D-01, 5.48131166D-01, 5.74747295D-01, 6.46653532D-01, CdH - 2 8.51234331D-01, 1.20019362D+00, 1.61875345D+00, 1.88452131D+00, CdH - 3 2.27330544D+00, 2.44691043D+00, 2.65833764D+00, 2.95808564D+00, CdH - 4 3.31415672D+00, 3.64769282D+00, 4.06066198D+00, 4.25828703D+00, CdH - 5 4.46521438D+00, 4.87074788D+00, 5.05915312D+00, 5.26310309D+00, CdH - 6 5.48643681D+00, 5.69561678D+00, 6.10310099D+00, 6.50292936D+00, CdH - 7 6.93858510D+00, 7.25229436D+00, 7.52771511D+00, 7.71512073D+00, CdH - 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00, 8.333 / CdH - DATA TQ_InH/ 61023 - 1 1.000000000000, 1.025175106977, 1.064425045579, 1.165124975350, InH - 2 1.436724988696, 1.801624915704, 2.228349808148, 2.498225280396, InH - 3 2.874100153860, 3.041524727349, 3.192025004755, 3.321425001782, InH - 4 3.445399769412, 3.560200372231, 3.627074641832, 3.694074862925, InH - 5 3.757574725173, 3.816049802997, 3.911225113530, 3.987900139402, InH - 6 4.067875043486, 4.146500200874, 4.243825104062, 4.340600042072, InH - 7 4.573700014507, 4.712699667372, 4.854274663759, 5.199824839975, InH - 8 5.670524984222, 5.872525398041, 5.950224863478, 6.000000000000, InH - 9 15*0.0D+00/ InH - DATA Q_InH/ 61023 - 1 2.55399054D-01, 2.74422606D-01, 3.04823844D-01, 3.86377123D-01, InH - 2 6.24494749D-01, 9.67988436D-01, 1.38512459D+00, 1.65367591D+00, InH - 3 2.05964764D+00, 2.27542966D+00, 2.49535608D+00, 2.70490928D+00, InH - 4 2.92471381D+00, 3.15131062D+00, 3.30030268D+00, 3.46848457D+00, InH - 5 3.64878553D+00, 3.83224374D+00, 4.15497861D+00, 4.42118441D+00, InH - 6 4.69103582D+00, 4.94118521D+00, 5.22584198D+00, 5.48162192D+00, InH - 7 6.00470440D+00, 6.26990126D+00, 6.51451792D+00, 7.03297247D+00, InH - 8 7.61968023D+00, 7.84629160D+00, 7.93096751D+00, 7.98463121D+00, InH - 9 15*0.0D+00, 13.035 / InH - DATA TQ_SnH/ 61023 - 1 1.000000000000, 1.029500206605, 1.075324826670, 1.192075098172, SnH - 2 1.470324788885, 1.658024787178, 1.870424891873, 2.106424834317, SnH - 3 2.367350262587, 2.589950148723, 2.817000019356, 3.024274749759, SnH - 4 3.263875102620, 3.493925077346, 3.659849878570, 3.808450081378, SnH - 5 3.905324805774, 4.002424584214, 4.149999625979, 4.294074866773, SnH - 6 4.418274712325, 4.590875004361, 4.734249775883, 5.064974587553, SnH - 7 5.247075323709, 5.429425161357, 5.799525089516, 5.920549992588, SnH - 8 6.000000000000, 18*0.0D+00/ SnH - DATA Q_SnH/ 61023 - 1 1.11238013D+00, 1.11962233D+00, 1.13274102D+00, 1.17652504D+00, SnH - 2 1.33410540D+00, 1.47213464D+00, 1.64828369D+00, 1.85999933D+00, SnH - 3 2.10596579D+00, 2.32350017D+00, 2.56271063D+00, 2.81447999D+00, SnH - 4 3.15746683D+00, 3.53547388D+00, 3.83275309D+00, 4.11520224D+00, SnH - 5 4.30790664D+00, 4.50722905D+00, 4.81605553D+00, 5.11286713D+00, SnH - 6 5.35798030D+00, 5.68076730D+00, 5.93591513D+00, 6.48090865D+00, SnH - 7 6.75088920D+00, 6.99984538D+00, 7.45293339D+00, 7.59020520D+00, SnH - 8 7.67826868D+00, 18*0.0D+00, 12.743 / SnH - DATA TQ_SbH/ 61023 - 1 1.000000000000, 1.048025132134, 1.123424976203, 1.316825101053, SbH - 2 1.630600125580, 1.997349942305, 2.123075317114, 2.237025082977, SbH - 3 2.528250010586, 2.758449891493, 2.980624674334, 3.271200261443, SbH - 4 3.489424852586, 3.598049963078, 3.703475175440, 3.854799586090, SbH - 5 3.979374657173, 4.108349923519, 4.255750008149, 4.400149643949, SbH - 6 4.595600159102, 4.778374998844, 4.915824829585, 5.055075302352, SbH - 7 5.191124824943, 5.521200248694, 5.846200074962, 5.938524825065, SbH - 8 6.000000000000, 18*0.0D+00/ SbH - DATA Q_SbH/ 61023 - 1 6.87173819D-01, 7.21823774D-01, 7.79262211D-01, 9.39302279D-01, SbH - 2 1.22315754D+00, 1.57423936D+00, 1.69743233D+00, 1.81098308D+00, SbH - 3 2.12438666D+00, 2.41517582D+00, 2.73840186D+00, 3.21817191D+00, SbH - 4 3.61245193D+00, 3.81762541D+00, 4.02252674D+00, 4.33046551D+00, SbH - 5 4.60284939D+00, 4.90608637D+00, 5.27039186D+00, 5.63031075D+00, SbH - 6 6.10402704D+00, 6.52181737D+00, 6.81316402D+00, 7.08441099D+00, SbH - 7 7.32558696D+00, 7.82626175D+00, 8.23816013D+00, 8.34595739D+00, SbH - 8 8.41612205D+00, 18*0.0D+00, 4.277 / SbH - DATA TQ_TeH/ 61023 - 1 1.000000000000, 1.029725213298, 1.075849834695, 1.193225125852, TeH - 2 1.476899936296, 1.667450013878, 1.885325179583, 2.121975301096, TeH - 3 2.358774858212, 2.523049940950, 2.681924983000, 3.056025126974, TeH - 4 3.220175228881, 3.380575014165, 3.629374984651, 3.752424589917, TeH - 5 3.886824919698, 4.033450122207, 4.172099724225, 4.453200224465, TeH - 6 4.635850083047, 4.835200010668, 4.961149855547, 5.094200095046, TeH - 7 5.254449997444, 5.404099878374, 5.802399785346, 5.920949924011, TeH - 8 6.000000000000, 18*0.0D+00/ TeH - DATA Q_TeH/ 61023 - 1 1.10805098D+00, 1.11473217D+00, 1.12696540D+00, 1.16857681D+00, TeH - 2 1.32520544D+00, 1.46396754D+00, 1.64388627D+00, 1.85569913D+00, TeH - 3 2.07800345D+00, 2.23664235D+00, 2.39581362D+00, 2.83545930D+00, TeH - 4 3.07903422D+00, 3.35465149D+00, 3.84078567D+00, 4.09564289D+00, TeH - 5 4.37757481D+00, 4.68546557D+00, 4.97502724D+00, 5.55532172D+00, TeH - 6 5.92552916D+00, 6.31368143D+00, 6.54371130D+00, 6.77050006D+00, TeH - 7 7.02102833D+00, 7.23478310D+00, 7.73425465D+00, 7.86974607D+00, TeH - 8 7.95787424D+00, 18*0.0D+00, 15.200 / TeH - DATA TQ_HI/ 61023 - 1 1.000000000000, 1.027475146680, 1.070250189429, 1.180549845941, HI - 2 1.476824934621, 1.882600194426, 2.408475103588, 2.577250301640, HI - 3 2.729924570071, 2.974900360870, 3.138525025021, 3.302649802734, HI - 4 3.536350134652, 3.666849656840, 3.790824837451, 3.874825018004, HI - 5 3.967399730205, 4.037475375951, 4.108449907385, 4.259625138388, HI - 6 4.320099728203, 4.375624886566, 4.461049872630, 4.534324955895, HI - 7 4.597124898624, 4.663300239803, 4.748975171696, 4.835799906519, HI - 8 5.029424835628, 5.239199891989, 5.509225051161, 5.693849886579, HI - 9 5.878199734376, 5.952475328669, 6.000000000000, 12*0.0D+00/ HI - DATA Q_HI/ 61023 - 1 1.77505601D-01, 1.96076209D-01, 2.26213967D-01, 3.09655232D-01, HI - 2 5.61258261D-01, 9.40012063D-01, 1.45423369D+00, 1.62181713D+00, HI - 3 1.77500169D+00, 2.03432918D+00, 2.22983632D+00, 2.45280622D+00, HI - 4 2.82152554D+00, 3.05459112D+00, 3.29720092D+00, 3.47559743D+00, HI - 5 3.68580152D+00, 3.85356377D+00, 4.03128077D+00, 4.45417187D+00, HI - 6 4.64985012D+00, 4.84391023D+00, 5.16119039D+00, 5.43938225D+00, HI - 7 5.67417982D+00, 5.91328486D+00, 6.20647720D+00, 6.48323736D+00, HI - 8 7.02842444D+00, 7.51810465D+00, 8.02432952D+00, 8.31147182D+00, HI - 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00, HI - A 4.279 / HI - DATA TQ_CsH/ 61023 - 1 1.000000000000, 1.057899905929, 1.147800048030, 1.388274817070, CsH - 2 1.654850198872, 1.953999890711, 2.130824959830, 2.296024910206, CsH - 3 2.605849728947, 2.738125080651, 2.875724883381, 3.199224933578, CsH - 4 3.361424952043, 3.500324935079, 3.566199825197, 3.629550023120, CsH - 5 3.750349929845, 3.796949754137, 3.844175089888, 3.912850333383, CsH - 6 3.989299897677, 4.063149900872, 4.137399824414, 4.211974709107, CsH - 7 4.286850234656, 4.419374934462, 4.564649648979, 4.725550294967, CsH - 8 4.880375067487, 5.041349747911, 5.206100157471, 5.517324967674, CsH - 9 5.838649858042, 5.935600309329, 6.000000000000, 12*0.0D+00/ CsH - DATA Q_CsH/ 61023 - 1 4.70361271D-01, 5.21095007D-01, 6.01644989D-01, 8.24959513D-01, CsH - 2 1.08096926D+00, 1.37393815D+00, 1.54872575D+00, 1.71338955D+00, CsH - 3 2.04181896D+00, 2.20145311D+00, 2.38557036D+00, 2.89356436D+00, CsH - 4 3.18491333D+00, 3.45336424D+00, 3.58831805D+00, 3.72709652D+00, CsH - 5 4.05706647D+00, 4.22587402D+00, 4.42401290D+00, 4.74659038D+00, CsH - 6 5.12016719D+00, 5.46693961D+00, 5.78829951D+00, 6.08024874D+00, CsH - 7 6.34350239D+00, 6.74516134D+00, 7.10918034D+00, 7.44307802D+00, CsH - 8 7.71482672D+00, 7.96098637D+00, 8.18600208D+00, 8.56438535D+00, CsH - 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00, CsH - A 19.099 / CsH - DATA TQ_BaH/ 61023 - 1 1.000000000000, 1.066925104320, 1.171125095906, 1.448600051489, BaH - 2 1.797450134141, 2.186200197371, 2.335649923721, 2.472074934250, BaH - 3 2.668174694936, 2.811175226698, 2.962724674937, 3.159349943261, BaH - 4 3.264125155105, 3.367125206717, 3.501449744715, 3.591274946056, BaH - 5 3.660099876163, 3.722024917707, 3.820724839803, 3.896575188207, BaH - 6 3.974925371246, 4.051424944616, 4.164600029317, 4.263650049127, BaH - 7 4.508574930978, 4.657300213605, 4.814674635884, 4.983449918480, BaH - 8 5.161925246945, 5.505450038212, 5.808300065891, 5.924775137566, BaH - 9 6.000000000000, 14*0.0D+00/ BaH - DATA Q_BaH/ 61023 - 1 3.88097568D-01, 4.44704382D-01, 5.35796660D-01, 7.90729201D-01, BaH - 2 1.12595748D+00, 1.50866928D+00, 1.65739951D+00, 1.79498502D+00, BaH - 3 2.00288519D+00, 2.17022053D+00, 2.36859552D+00, 2.66210022D+00, BaH - 4 2.83606110D+00, 3.02272727D+00, 3.30679040D+00, 3.53917655D+00, BaH - 5 3.74649750D+00, 3.95358433D+00, 4.31078351D+00, 4.59253320D+00, BaH - 6 4.87683246D+00, 5.14014994D+00, 5.49656158D+00, 5.77487509D+00, BaH - 7 6.34756128D+00, 6.63470016D+00, 6.90380442D+00, 7.16257178D+00, BaH - 8 7.41065785D+00, 7.83651565D+00, 8.17659532D+00, 8.30204895D+00, BaH - 9 8.38196247D+00, 14*0.0D+00, 16.970 / BaH - DATA TQ_YbH/ 61023 - 1 1.000000000000, 1.060724968905, 1.155550110386, 1.404775191624, YbH - 2 1.708625006777, 2.135600134779, 2.298224820366, 2.458800238503, YbH - 3 2.761175028615, 2.892499940135, 3.024374732385, 3.189799598462, YbH - 4 3.327650339317, 3.441724962747, 3.607575064037, 3.726550117799, YbH - 5 3.923849945799, 4.016425111679, 4.108174951754, 4.217799789906, YbH - 6 4.324499885351, 4.539125123759, 4.664500040803, 4.810850274957, YbH - 7 4.980349612191, 5.149449700425, 5.610674808548, 5.854949532733, YbH - 8 5.942950034106, 6.000000000000, 17*0.0D+00/ YbH - DATA Q_YbH/ 61023 - 1 6.31061623D-01, 6.80586886D-01, 7.60906809D-01, 9.84529444D-01, YbH - 2 1.27206394D+00, 1.68946593D+00, 1.85066994D+00, 2.01152122D+00, YbH - 3 2.33591962D+00, 2.49715596D+00, 2.67684865D+00, 2.92925450D+00, YbH - 4 3.16286504D+00, 3.37363591D+00, 3.71809659D+00, 4.00041365D+00, YbH - 5 4.51241148D+00, 4.75389543D+00, 4.98546409D+00, 5.24678167D+00, YbH - 6 5.48198391D+00, 5.89815147D+00, 6.11210015D+00, 6.34218699D+00, YbH - 7 6.58876094D+00, 6.81780637D+00, 7.37750075D+00, 7.64760253D+00, YbH - 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00, 14.376 / YbH - DATA TQ_PtH/ 61023 - 1 1.000000000000, 1.094999782497, 1.270349990088, 1.425025176353, PtH - 2 1.581949955352, 1.955974937194, 2.153325026458, 2.359224780134, PtH - 3 2.552099848097, 2.720150256088, 2.975375319579, 3.116075003038, PtH - 4 3.281975164207, 3.505799987618, 3.646425199894, 3.782250215242, PtH - 5 3.867300274182, 3.952150263073, 4.088699882703, 4.157175199253, PtH - 6 4.232975002181, 4.318349979583, 4.404149874392, 4.580900117269, PtH - 7 4.734699695138, 4.894050257804, 5.055000315655, 5.217349760832, PtH - 8 5.534299954800, 5.808075017105, 5.925650077659, 6.000000000000, PtH - 9 15*0.0D+00/ PtH - DATA Q_PtH/ 61023 - 1 1.30236237D+00, 1.30545682D+00, 1.32356645D+00, 1.36130621D+00, PtH - 2 1.42435384D+00, 1.66012656D+00, 1.81808819D+00, 1.99774356D+00, PtH - 3 2.17520417D+00, 2.33561998D+00, 2.59846588D+00, 2.76327883D+00, PtH - 4 2.98393485D+00, 3.33150160D+00, 3.58180220D+00, 3.85792174D+00, PtH - 5 4.05656214D+00, 4.27627368D+00, 4.65525156D+00, 4.84355820D+00, PtH - 6 5.04224678D+00, 5.24941185D+00, 5.43849725D+00, 5.77354481D+00, PtH - 7 6.01944923D+00, 6.24478184D+00, 6.45265925D+00, 6.64899801D+00, PtH - 8 7.00757126D+00, 7.30090000D+00, 7.42395120D+00, 7.50110764D+00, PtH - 9 15*0.0D+00, 0.000 / PtH - DATA TQ_AuH/ 61023 - 1 1.000000000000, 1.025650115177, 1.065575070747, 1.168075020937, AuH - 2 1.298275140142, 1.448000155464, 1.640749883156, 1.846699838800, AuH - 3 2.330099948884, 2.523174920614, 2.706650271941, 3.022175109387, AuH - 4 3.144800425563, 3.282375249314, 3.424425082242, 3.567500105830, AuH - 5 3.743800091537, 3.841599875085, 3.928374972940, 4.014000129404, AuH - 6 4.170100071665, 4.243350183259, 4.319674761570, 4.426324963734, AuH - 7 4.525599758418, 4.717549728989, 4.889200173128, 5.061175223790, AuH - 8 5.315949774425, 5.629474994797, 5.866099997333, 5.947225168541, AuH - 9 6.000000000000, 14*0.0D+00/ AuH - DATA Q_AuH/ 61023 - 1 1.44848873D-01, 1.60927068D-01, 1.87222963D-01, 2.60660524D-01, AuH - 2 3.63309374D-01, 4.90476881D-01, 6.63864133D-01, 8.56894941D-01, AuH - 3 1.32647885D+00, 1.51748594D+00, 1.70083300D+00, 2.03818463D+00, AuH - 4 2.18807995D+00, 2.37474600D+00, 2.58982962D+00, 2.83066586D+00, AuH - 5 3.16839599D+00, 3.38241169D+00, 3.59106509D+00, 3.81245543D+00, AuH - 6 4.23630142D+00, 4.43351955D+00, 4.63191293D+00, 4.89246093D+00, AuH - 7 5.11619883D+00, 5.50396279D+00, 5.81316094D+00, 6.09635621D+00, AuH - 8 6.47409772D+00, 6.88204579D+00, 7.16018891D+00, 7.25144501D+00, AuH - 9 7.30992613D+00, 14*0.0D+00, 8.015 / AuH - DATA TQ_HgH/ 61023 - 1 1.000000000000, 1.024025070751, 1.061424984792, 1.157449802247, HgH - 2 1.416049973121, 1.751100022473, 2.148674838094, 2.286325131810, HgH - 3 2.427699828029, 2.762499797697, 2.883824974266, 3.013625041464, HgH - 4 3.314674640720, 3.546899760898, 3.666624691223, 3.844050062547, HgH - 5 3.969925254081, 4.102949889681, 4.214475057624, 4.509000020089, HgH - 6 4.638925112781, 4.770150419352, 4.993750083448, 5.236675011208, HgH - 7 5.534099989054, 5.776574945241, 5.914974958057, 6.000000000000, HgH - 8 19*0.0D+00/ HgH - DATA Q_HgH/ 61023 - 1 5.27613419D-01, 5.45142965D-01, 5.73191662D-01, 6.48854813D-01, HgH - 2 8.71317222D-01, 1.18309477D+00, 1.56935344D+00, 1.70532438D+00, HgH - 3 1.84632719D+00, 2.20324073D+00, 2.35110718D+00, 2.52498223D+00, HgH - 4 2.99165503D+00, 3.40679051D+00, 3.63908299D+00, 4.00181491D+00, HgH - 5 4.26538476D+00, 4.54623892D+00, 4.78479523D+00, 5.41263155D+00, HgH - 6 5.67151558D+00, 5.91497349D+00, 6.28828698D+00, 6.64294437D+00, HgH - 7 7.02385772D+00, 7.30555282D+00, 7.45875394D+00, 7.55088623D+00, HgH - 8 19*0.0D+00, 4.189 / HgH - DATA TQ_TlH/ 61023 - 1 1.000000000000, 1.026250125534, 1.067175110537, 1.171900115145, TlH - 2 1.458274992523, 1.789824967484, 2.255200096009, 2.402475138964, TlH - 3 2.539500044280, 2.749600057232, 2.900849796335, 3.071399988181, TlH - 4 3.272774999408, 3.380175076990, 3.492175245638, 3.589149977206, TlH - 5 3.656800101881, 3.720150226396, 3.775999839095, 3.830224974858, TlH - 6 3.903075051301, 3.983624876414, 4.078175228735, 4.166149773561, TlH - 7 4.283825049351, 4.412600364797, 4.645150418566, 5.038900155359, TlH - 8 5.191049809271, 5.360974863440, 5.607900024844, 5.799500084065, TlH - 9 5.924250026960, 6.000000000000, 13*0.0D+00/ TlH - DATA Q_TlH/ 61023 - 1 2.68490383D-01, 2.88609268D-01, 3.20740434D-01, 4.06600151D-01, TlH - 2 6.60181592D-01, 9.73417501D-01, 1.42905701D+00, 1.57546213D+00, TlH - 3 1.71355777D+00, 1.93702018D+00, 2.11652557D+00, 2.34634082D+00, TlH - 4 2.65938888D+00, 2.84530829D+00, 3.05561443D+00, 3.25921604D+00, TlH - 5 3.42267229D+00, 3.60029243D+00, 3.78040007D+00, 3.97529507D+00, TlH - 6 4.25893624D+00, 4.58305672D+00, 4.95388372D+00, 5.27699615D+00, TlH - 7 5.67054124D+00, 6.05349935D+00, 6.63918582D+00, 7.39315473D+00, TlH - 8 7.62670585D+00, 7.86186722D+00, 8.16975307D+00, 8.39037636D+00, TlH - 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00, 12.900 / TlH - DATA TQ_PbH/ 61023 - 1 1.000000000000, 1.027625150830, 1.070500195042, 1.180199839559, PbH - 2 1.444450165656, 1.632475170630, 1.840975167647, 2.069799718634, PbH - 3 2.306725017681, 2.452950253491, 2.595975109236, 2.812000094398, PbH - 4 3.016600067345, 3.359724685003, 3.491100003972, 3.616100004366, PbH - 5 3.697175178584, 3.776750004095, 3.953175225296, 4.030674883352, PbH - 6 4.114674833599, 4.211299822853, 4.304775256330, 4.543724806048, PbH - 7 4.876174802730, 5.274574699946, 5.562774950398, 5.814599655704, PbH - 8 5.928174914577, 6.000000000000, 17*0.0D+00/ PbH - DATA Q_PbH/ 61023 - 1 1.12118105D+00, 1.12899217D+00, 1.14277357D+00, 1.18709803D+00, PbH - 2 1.34059523D+00, 1.47989824D+00, 1.65345258D+00, 1.85888613D+00, PbH - 3 2.08180926D+00, 2.22294126D+00, 2.36416134D+00, 2.59191191D+00, PbH - 4 2.84046186D+00, 3.35953910D+00, 3.59559083D+00, 3.84473402D+00, PbH - 5 4.02241249D+00, 4.20937115D+00, 4.64831695D+00, 4.83910750D+00, PbH - 6 5.03760092D+00, 5.25244749D+00, 5.44614519D+00, 5.88622205D+00, PbH - 7 6.40028436D+00, 6.91546309D+00, 7.24604949D+00, 7.51860326D+00, PbH - 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00, 7.349 / PbH - DATA TQ_BiH/ 61023 - 1 1.000000000000, 1.026175124240, 1.066950104941, 1.171475104594, BiH - 2 1.451699842626, 1.800650073234, 2.190399675229, 2.404524800904, BiH - 3 2.582750403665, 2.858224957047, 3.053950080194, 3.299049988164, BiH - 4 3.595575169986, 3.697350216742, 3.800325133018, 3.936825131157, BiH - 5 4.077825284850, 4.176424958053, 4.272375071291, 4.456900337979, BiH - 6 4.625374922194, 4.799024979325, 4.978299831862, 5.165849817260, BiH - 7 5.482074975585, 5.738100099589, 5.901424937498, 6.000000000000, BiH - 8 19*0.0D+00/ BiH - DATA Q_BiH/ 61023 - 1 7.23459631D-01, 7.43046403D-01, 7.74385292D-01, 8.58648570D-01, BiH - 2 1.10414802D+00, 1.43238992D+00, 1.81259638D+00, 2.02455711D+00, BiH - 3 2.20309767D+00, 2.49762011D+00, 2.74182199D+00, 3.11551438D+00, BiH - 4 3.70230873D+00, 3.94142022D+00, 4.20052571D+00, 4.55605041D+00, BiH - 5 4.91037895D+00, 5.13780364D+00, 5.33934932D+00, 5.67418030D+00, BiH - 6 5.93147226D+00, 6.16521215D+00, 6.38659686D+00, 6.60515480D+00, BiH - 7 6.95475254D+00, 7.22635098D+00, 7.39610825D+00, 7.49761543D+00, BiH - 8 19*0.0D+00, 4.219 / BiH - DATA TQ_HeHp/ 61023 - 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeH+ - 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeH+ - 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeH+ - 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeH+ - 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeH+ - 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeH+ - 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeH+ - 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeH+ - 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeH+ - A 11*0.0D+00/ HeH+ - DATA Q_HeHp/ 61023 - 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeH+ - 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeH+ - 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeH+ - 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeH+ - 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeH+ - 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeH+ - 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeH+ - 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeH+ - 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeH+ - A 11*0.0D+00, 14.537 / HeH+ - DATA TQ_BeHp/ 61023 - 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeH+ - 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeH+ - 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeH+ - 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeH+ - 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeH+ - 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeH+ - 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeH+ - 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeH+ - 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeH+ - DATA Q_BeHp/ 61023 - 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeH+ - 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeH+ - 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeH+ - 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeH+ - 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeH+ - 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeH+ - 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeH+ - 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeH+ - 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00, 11.444 / BeH+ - DATA TQ_CHp/ 61023 - 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CH+ - 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CH+ - 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CH+ - 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CH+ - 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CH+ - 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CH+ - 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CH+ - 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CH+ - 9 6.000000000000, 14*0.0D+00/ CH+ - DATA Q_CHp/ 61023 - 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CH+ - 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CH+ - 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CH+ - 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CH+ - 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CH+ - 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CH+ - 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CH+ - 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CH+ - 9 7.65906967D+00, 14*0.0D+00, 5.891 / CH+ - DATA TQ_NHp/ 61023 - 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NH+ - 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NH+ - 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NH+ - 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NH+ - 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NH+ - 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NH+ - 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NH+ - 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NH+ - DATA Q_NHp/ 61023 - 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NH+ - 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NH+ - 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NH+ - 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NH+ - 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NH+ - 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NH+ - 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NH+ - 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00, NH+ - 9 0.890 / NH+ - DATA TQ_OHp/ 61023 - 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OH+ - 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OH+ - 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OH+ - 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OH+ - 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OH+ - 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OH+ - 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OH+ - 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OH+ - DATA Q_OHp/ 61023 - 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OH+ - 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OH+ - 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OH+ - 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OH+ - 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OH+ - 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OH+ - 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OH+ - 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00, OH+ - 9 2.071 / OH+ - DATA TQ_HFp/ 61023 - 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HF+ - 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HF+ - 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HF+ - 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HF+ - 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HF+ - 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HF+ - 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HF+ - DATA Q_HFp/ 61023 - 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HF+ - 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HF+ - 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HF+ - 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HF+ - 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HF+ - 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HF+ - 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00, HF+ - 8 9.780 / HF+ - DATA TQ_NeHp/ 61023 - 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeH+ - 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeH+ - 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeH+ - 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeH+ - 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeH+ - 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeH+ - 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeH+ - 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeH+ - DATA Q_NeHp/ 61023 - 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeH+ - 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeH+ - 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeH+ - 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeH+ - 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeH+ - 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeH+ - 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeH+ - 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00, 2.211 / NeH+ - DATA TQ_MgHp/ 61023 - 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgH+ - 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgH+ - 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgH+ - 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgH+ - 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgH+ - 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgH+ - 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgH+ - 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgH+ - DATA Q_MgHp/ 61023 - 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgH+ - 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgH+ - 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgH+ - 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgH+ - 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgH+ - 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgH+ - 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgH+ - 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00, MgH+ - 9 0.000 / MgH+ - DATA TQ_AlHp/ 61023 - 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlH+ - 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlH+ - 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlH+ - 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlH+ - 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlH+ - 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlH+ - 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlH+ - 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlH+ - DATA Q_AlHp/ 61023 - 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlH+ - 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlH+ - 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlH+ - 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlH+ - 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlH+ - 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlH+ - 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlH+ - 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00, 21.151 / AlH+ - DATA TQ_SiHp/ 61023 - 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiH+ - 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiH+ - 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiH+ - 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiH+ - 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiH+ - 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiH+ - 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiH+ - 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiH+ - 9 15*0.0D+00/ SiH+ - DATA Q_SiHp/ 61023 - 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiH+ - 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiH+ - 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiH+ - 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiH+ - 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiH+ - 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiH+ - 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiH+ - 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiH+ - 9 15*0.0D+00, 3.163 / SiH+ - DATA TQ_PHp/ 61023 - 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PH+ - 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PH+ - 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PH+ - 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PH+ - 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PH+ - 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PH+ - 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PH+ - 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PH+ - 9 6.000000000000, 14*0.0D+00/ PH+ - DATA Q_PHp/ 61023 - 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PH+ - 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PH+ - 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PH+ - 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PH+ - 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PH+ - 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PH+ - 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PH+ - 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PH+ - 9 7.80409407D+00, 14*0.0D+00, 13.272 / PH+ - DATA TQ_SHp/ 61023 - 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SH+ - 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SH+ - 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SH+ - 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SH+ - 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SH+ - 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SH+ - 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SH+ - 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SH+ - DATA Q_SHp/ 61023 - 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SH+ - 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SH+ - 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SH+ - 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SH+ - 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SH+ - 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SH+ - 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SH+ - 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00, SH+ - 9 8.235 / SH+ - DATA TQ_HClp/ 61023 - 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HCl+ - 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HCl+ - 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HCl+ - 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HCl+ - 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HCl+ - 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HCl+ - 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HCl+ - 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HCl+ - 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HCl+ - DATA Q_HClp/ 61023 - 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HCl+ - 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HCl+ - 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HCl+ - 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HCl+ - 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HCl+ - 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HCl+ - 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HCl+ - 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HCl+ - 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00, 10.901 / HCl+ - DATA TQ_ZnHp/ 61023 - 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnH+ - 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnH+ - 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnH+ - 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnH+ - 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnH+ - 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnH+ - 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnH+ - 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnH+ - DATA Q_ZnHp/ 61023 - 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnH+ - 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnH+ - 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnH+ - 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnH+ - 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnH+ - 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnH+ - 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnH+ - 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00, ZnH+ - 9 8.216 / ZnH+ - DATA TQ_HBrp/ 61023 - 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBr+ - 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBr+ - 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBr+ - 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBr+ - 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBr+ - 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBr+ - 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBr+ - 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBr+ - 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBr+ - DATA Q_HBrp/ 61023 - 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBr+ - 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBr+ - 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBr+ - 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBr+ - 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBr+ - 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBr+ - 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBr+ - 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBr+ - 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00, 14.063 / HBr+ - DATA TQ_CdHp/ 61023 - 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdH+ - 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdH+ - 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdH+ - 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdH+ - 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdH+ - 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdH+ - 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdH+ - 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdH+ - 9 6.000000000000, 14*0.0D+00/ CdH+ - DATA Q_CdHp/ 61023 - 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdH+ - 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdH+ - 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdH+ - 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdH+ - 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdH+ - 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdH+ - 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdH+ - 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdH+ - 9 7.16097529D+00, 14*0.0D+00, 20.075 / CdH+ - DATA TQ_HgHp/ 61023 - 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgH+ - 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgH+ - 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgH+ - 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgH+ - 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgH+ - 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgH+ - 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgH+ - 8 19*0.0D+00/ HgH+ - DATA Q_HgHp/ 61023 - 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgH+ - 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgH+ - 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgH+ - 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgH+ - 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgH+ - 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgH+ - 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgH+ - 8 19*0.0D+00, 4.436 / HgH+ - DATA TQ_CHm/ 61023 - 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CH- - 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CH- - 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CH- - 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CH- - 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CH- - 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CH- - 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CH- - 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CH- - DATA Q_CHm/ 61023 - 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CH- - 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CH- - 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CH- - 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CH- - 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CH- - 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CH- - 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CH- - 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00, CH- - 9 4.264 / CH- - DATA TQ_OHm/ 61023 - 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OH- - 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OH- - 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OH- - 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OH- - 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OH- - 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OH- - 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OH- - 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OH- - 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OH- - DATA Q_OHm/ 61023 - 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OH- - 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OH- - 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OH- - 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OH- - 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OH- - 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OH- - 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OH- - 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OH- - 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00, OH- - A 5.434 / OH- - DATA TQ_SiHm/ 61023 - 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiH- - 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiH- - 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiH- - 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiH- - 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiH- - 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiH- - 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiH- - 8 6.000000000000, 18*0.0D+00/ SiH- - DATA Q_SiHm/ 61023 - 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiH- - 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiH- - 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiH- - 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiH- - 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiH- - 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiH- - 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiH- - 8 7.51975438D+00, 18*0.0D+00, 17.888 / SiH- - DATA TQ_HSm/ 61023 - 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HS- - 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HS- - 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HS- - 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HS- - 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HS- - 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HS- - 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HS- - 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HS- - 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HS- - DATA Q_HSm/ 61023 - 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HS- - 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HS- - 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HS- - 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HS- - 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HS- - 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HS- - 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HS- - 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HS- - 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00, 8.189 / HS- - DATA TQ_CN/ 61023 - 1 1.000000000000, 1.083950024392, 1.213700122697, 1.592825151748, CN - 2 1.943875144283, 2.328125233223, 2.532150192655, 2.723750111186, CN - 3 3.000924845302, 3.135300179182, 3.283150167783, 3.434200240881, CN - 4 3.616175019369, 3.846899949755, 3.992600299459, 4.141300118183, CN - 5 4.219925241355, 4.298974976079, 4.434100222325, 4.499500093017, CN - 6 4.571124925460, 4.648474868077, 4.726250173074, 4.897325061972, CN - 7 5.094375133710, 5.360349723545, 5.552599794018, 5.773499865551, CN - 8 5.909699907638, 5.964800109124, 6.000000000000, 16*0.0D+00/ CN - DATA Q_CN/ 61023 - 1 9.06110401D-01, 9.83012603D-01, 1.10426449D+00, 1.46927648D+00, CN - 2 1.81478356D+00, 2.19653350D+00, 2.40008055D+00, 2.59310013D+00, CN - 3 2.89279269D+00, 3.05786385D+00, 3.26000711D+00, 3.49155362D+00, CN - 4 3.81043585D+00, 4.28588017D+00, 4.62825489D+00, 5.02378007D+00, CN - 5 5.26011167D+00, 5.51777407D+00, 5.98348768D+00, 6.20668903D+00, CN - 6 6.44127072D+00, 6.67904480D+00, 6.90033291D+00, 7.32790432D+00, CN - 7 7.73841600D+00, 8.19413425D+00, 8.47470786D+00, 8.76306279D+00, CN - 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00, CN - 9 11.579 / CN - DATA TQ_CO/ 61023 - 1 1.000000000000, 1.083400010734, 1.212250100942, 1.571275191751, CO - 2 1.953749883738, 2.395400383375, 2.568499948128, 2.724100181633, CO - 3 2.949574880861, 3.118650097431, 3.361624996667, 3.583275338421, CO - 4 3.743175202569, 3.829175062398, 3.913125285889, 3.987175135702, CO - 5 4.055275261044, 4.135925079050, 4.196925112637, 4.248400291087, CO - 6 4.299125010359, 4.366725142225, 4.445749844254, 4.513525030118, CO - 7 4.583700241192, 4.667549550217, 4.750749879375, 4.951875202714, CO - 8 5.152325098190, 5.404724771528, 5.581350219288, 5.785800016340, CO - 9 5.914799987768, 5.966774860430, 6.000000000000, 12*0.0D+00/ CO - DATA Q_CO/ 61023 - 1 5.98521465D-01, 6.74795178D-01, 7.95042026D-01, 1.14015091D+00, CO - 2 1.51636285D+00, 1.95532638D+00, 2.12812210D+00, 2.28475320D+00, CO - 3 2.52295605D+00, 2.72260766D+00, 3.05628188D+00, 3.40910497D+00, CO - 4 3.68815548D+00, 3.84573924D+00, 4.00496120D+00, 4.15174433D+00, CO - 5 4.29637646D+00, 4.49120402D+00, 4.66656375D+00, 4.83846077D+00, CO - 6 5.02860069D+00, 5.30487382D+00, 5.63968664D+00, 5.92041677D+00, CO - 7 6.19541452D+00, 6.49819670D+00, 6.77039066D+00, 7.32632082D+00, CO - 8 7.76914072D+00, 8.21962043D+00, 8.48671839D+00, 8.76255812D+00, CO - 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00, CO - A 16.140 / CO - DATA TQ_CF/ 61023 - 1 1.000000000000, 1.023525053723, 1.060099954720, 1.153900181318, CF - 2 1.399975093876, 1.747024940059, 2.156500072862, 2.302624809573, CF - 3 2.452250273758, 2.588249774347, 2.809050215621, 2.956275196234, CF - 4 3.103999698371, 3.558075007343, 3.770900305689, 3.970975104322, CF - 5 4.074874814916, 4.180000303076, 4.316224840743, 4.474200202289, CF - 6 4.638274976658, 4.803024886830, 5.082775419659, 5.217324764895, CF - 7 5.367125214926, 5.601725098906, 5.781500040728, 5.918199690242, CF - 8 6.000000000000, 18*0.0D+00/ CF - DATA Q_CF/ 61023 - 1 1.41007672D+00, 1.42773014D+00, 1.45575336D+00, 1.53051688D+00, CF - 2 1.74200495D+00, 2.06379285D+00, 2.46070542D+00, 2.60465763D+00, CF - 3 2.75334715D+00, 2.89153246D+00, 3.13363051D+00, 3.31642370D+00, CF - 4 3.52128765D+00, 4.27722723D+00, 4.68826153D+00, 5.11730591D+00, CF - 5 5.36358753D+00, 5.63014924D+00, 5.99056706D+00, 6.40034197D+00, CF - 6 6.78798631D+00, 7.12695108D+00, 7.59815276D+00, 7.79033972D+00, CF - 7 7.98718662D+00, 8.27140528D+00, 8.47612141D+00, 8.62657436D+00, CF - 8 8.71494099D+00, 18*0.0D+00, 9.062 / CF - DATA TQ_SiC/ 61023 - 1 1.000000000000, 1.063600029983, 1.162649913817, 1.424100160351, SiC - 2 1.703824900000, 2.070724838584, 2.324124967636, 2.464475035209, SiC - 3 2.690224632443, 2.831500249184, 2.988150073227, 3.154824759309, SiC - 4 3.346250078717, 3.444474778040, 3.544725008818, 3.794925071291, SiC - 5 3.904824765169, 4.014600253667, 4.311350182795, 4.534025009665, SiC - 6 4.725000390741, 4.952900271022, 5.186725134115, 5.505550021729, SiC - 7 5.708050360349, 5.851725091276, 5.943749900953, 6.000000000000, SiC - 8 19*0.0D+00/ SiC - DATA Q_SiC/ 61023 - 1 1.41052902D+00, 1.46738606D+00, 1.55768673D+00, 1.80360829D+00, SiC - 2 2.07435710D+00, 2.43558087D+00, 2.68761662D+00, 2.83017486D+00, SiC - 3 3.07675346D+00, 3.25048123D+00, 3.46498860D+00, 3.71907304D+00, SiC - 4 4.04641090D+00, 4.23136766D+00, 4.43233235D+00, 4.97362696D+00, SiC - 5 5.21969941D+00, 5.46545402D+00, 6.11524221D+00, 6.57581514D+00, SiC - 6 6.93932760D+00, 7.32540494D+00, 7.67023265D+00, 8.07831178D+00, SiC - 7 8.31321808D+00, 8.47257200D+00, 8.57230590D+00, 8.63254293D+00, SiC - 8 19*0.0D+00, 8.684 / SiC - DATA TQ_CP/ 61023 - 1 1.000000000000, 1.078124874975, 1.198725024083, 1.539199946425, CP - 2 2.152425147651, 2.417599540328, 2.558675138684, 2.802349785417, CP - 3 2.948550050470, 3.135600127397, 3.232500064474, 3.359774675747, CP - 4 3.465000143580, 3.603424810926, 3.716174962406, 3.824224927042, CP - 5 4.088374812124, 4.161175095078, 4.232850023475, 4.328625151178, CP - 6 4.431475056351, 4.564099742842, 4.694074854346, 5.034724904961, CP - 7 5.180650204170, 5.336924726574, 5.607475086995, 5.855899722108, CP - 8 6.000000000000, 18*0.0D+00/ CP - DATA Q_CP/ 61023 - 1 1.25884470D+00, 1.33422297D+00, 1.45145088D+00, 1.78622874D+00, CP - 2 2.39596444D+00, 2.66127123D+00, 2.80514318D+00, 3.07367887D+00, CP - 3 3.25696701D+00, 3.52228149D+00, 3.67480201D+00, 3.89490587D+00, CP - 4 4.09842272D+00, 4.39962885D+00, 4.66959611D+00, 4.94276827D+00, CP - 5 5.65158994D+00, 5.85657204D+00, 6.06027980D+00, 6.32963319D+00, CP - 6 6.60574630D+00, 6.92832167D+00, 7.20178391D+00, 7.75018229D+00, CP - 7 7.93765361D+00, 8.12318632D+00, 8.42556978D+00, 8.69226538D+00, CP - 8 8.84383902D+00, 18*0.0D+00, 13.984 / CP - DATA TQ_CS/ 61023 - 1 1.000000000000, 1.132800177500, 1.338825127736, 2.016850034928, CS - 2 2.222624863515, 2.410825026288, 2.593024852678, 2.806600034961, CS - 3 2.941874981537, 3.075099832316, 3.364349864141, 3.526499939894, CS - 4 3.607974996896, 3.688024919073, 3.763024909798, 3.830600055073, CS - 5 3.909474933426, 3.969500159094, 4.027525148537, 4.080650070619, CS - 6 4.165199930274, 4.233449921264, 4.302924869808, 4.368025221826, CS - 7 4.464250004029, 4.547224722427, 4.742150225683, 4.879274973025, CS - 8 5.022724989915, 5.159049995112, 5.298974966532, 5.574249940441, CS - 9 5.798499866025, 5.923049774146, 6.000000000000, 12*0.0D+00/ CS - DATA Q_CS/ 61023 - 1 9.46842465D-01, 1.07513191D+00, 1.27640986D+00, 1.94836457D+00, CS - 2 2.15361044D+00, 2.34192038D+00, 2.52782263D+00, 2.76337035D+00, CS - 3 2.93077992D+00, 3.11276521D+00, 3.56479704D+00, 3.84723067D+00, CS - 4 3.99585911D+00, 4.14670667D+00, 4.29461971D+00, 4.43812229D+00, CS - 5 4.62929352D+00, 4.80234344D+00, 4.99868895D+00, 5.20317591D+00, CS - 6 5.56238969D+00, 5.86240391D+00, 6.15985489D+00, 6.42253930D+00, CS - 7 6.77470807D+00, 7.04257101D+00, 7.55736435D+00, 7.84557461D+00, CS - 8 8.10294659D+00, 8.31881968D+00, 8.52020698D+00, 8.87659890D+00, CS - 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00, CS - A 5.924 / CS - DATA TQ_CCl/ 61023 - 1 1.000000000000, 1.041224986514, 1.105825027363, 1.264074856313, CCl - 2 1.572175204653, 1.828449872021, 2.137274839138, 2.257774747675, CCl - 3 2.398124924793, 2.528025048700, 2.661100087512, 2.868200177368, CCl - 4 3.039850004889, 3.168174676510, 3.287475366957, 3.580375007212, CCl - 5 3.783175151758, 3.908850039620, 4.025274690889, 4.198275101589, CCl - 6 4.326000016987, 4.499125155137, 4.671549822978, 4.976275175510, CCl - 7 5.299725120031, 5.585424964435, 5.839500033026, 5.937025073247, CCl - 8 6.000000000000, 18*0.0D+00/ CCl - DATA Q_CCl/ 61023 - 1 1.36150476D+00, 1.39786497D+00, 1.45578838D+00, 1.60183373D+00, CCl - 2 1.89903237D+00, 2.15697529D+00, 2.48739168D+00, 2.62667348D+00, CCl - 3 2.79491066D+00, 2.95136887D+00, 3.10978462D+00, 3.36015368D+00, CCl - 4 3.58542334D+00, 3.77100699D+00, 3.95822335D+00, 4.47295748D+00, CCl - 5 4.86817496D+00, 5.12751777D+00, 5.37594590D+00, 5.74964966D+00, CCl - 6 6.01763986D+00, 6.35555253D+00, 6.65671275D+00, 7.11118795D+00, CCl - 7 7.51864715D+00, 7.84238125D+00, 8.11485805D+00, 8.21706898D+00, CCl - 8 8.28256123D+00, 18*0.0D+00, 4.691 / CCl - DATA TQ_CSe/ 61023 - 1 1.000000000000, 1.117749839710, 1.299400160136, 1.939150031430, CSe - 2 2.288150266532, 2.465825002136, 2.745499995311, 2.934575324415, CSe - 3 3.133774977177, 3.369075042899, 3.569449778786, 3.668024662874, CSe - 4 3.753299748293, 3.878699835753, 3.966174952055, 4.051199983369, CSe - 5 4.134050035998, 4.290499857675, 4.368600120010, 4.454749966368, CSe - 6 4.547224722427, 4.641450093503, 4.819124844204, 5.087699652225, CSe - 7 5.346200072662, 5.590075139145, 5.779349822548, 5.917399552706, CSe - 8 6.000000000000, 18*0.0D+00/ CSe - DATA Q_CSe/ 61023 - 1 1.09575852D+00, 1.21066352D+00, 1.38920051D+00, 2.02441237D+00, CSe - 2 2.37301283D+00, 2.55320723D+00, 2.86227732D+00, 3.10672244D+00, CSe - 3 3.40135133D+00, 3.79290574D+00, 4.15628418D+00, 4.34439711D+00, CSe - 4 4.51373483D+00, 4.78130479D+00, 4.98839248D+00, 5.21011258D+00, CSe - 5 5.44450667D+00, 5.91455897D+00, 6.14902290D+00, 6.39871591D+00, CSe - 6 6.65144293D+00, 6.89004783D+00, 7.28748945D+00, 7.77771139D+00, CSe - 7 8.16199400D+00, 8.47624623D+00, 8.69986815D+00, 8.85544450D+00, CSe - 8 8.94625990D+00, 18*0.0D+00, 13.861 / CSe - DATA TQ_CBr/ 61023 - 1 1.000000000000, 1.066400091264, 1.169250049651, 1.448675038492, CBr - 2 1.729725015737, 2.048799932827, 2.212299638941, 2.369774924412, CBr - 3 2.691049808088, 2.815799764852, 2.950524924154, 3.149324721045, CBr - 4 3.394800417730, 3.627374592885, 3.914799996606, 4.167799615445, CBr - 5 4.305100286489, 4.441299846472, 4.637299846927, 4.831875346542, CBr - 6 4.977924897448, 5.117450286105, 5.407875198132, 5.648099925000, CBr - 7 5.827750286256, 5.934450295180, 6.000000000000, 20*0.0D+00/ CBr - DATA Q_CBr/ 61023 - 1 1.79274961D+00, 1.85342983D+00, 1.94895794D+00, 2.21532473D+00, CBr - 2 2.48945536D+00, 2.80456589D+00, 2.96696378D+00, 3.12438154D+00, CBr - 3 3.46540314D+00, 3.61555731D+00, 3.79372034D+00, 4.08730688D+00, CBr - 4 4.49260515D+00, 4.90791248D+00, 5.44742144D+00, 5.93641335D+00, CBr - 5 6.20489994D+00, 6.47140156D+00, 6.84729872D+00, 7.19736743D+00, CBr - 6 7.43843652D+00, 7.65063914D+00, 8.04407837D+00, 8.33385923D+00, CBr - 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00, CBr - 8 9.390 / CBr - DATA TQ_RhC/ 61023 - 1 1.000000000000, 1.135050226147, 1.354775019330, 2.005075111100, RhC - 2 2.192225066270, 2.365149813892, 2.765625248118, 2.943449958082, RhC - 3 3.105049543172, 3.234074800128, 3.361950069181, 3.593549961769, RhC - 4 3.695099726148, 3.804900271449, 3.939949610863, 4.061825121652, RhC - 5 4.234524738137, 4.352874916305, 4.437025090599, 4.523849808604, RhC - 6 4.699874844172, 5.008374885098, 5.162075279111, 5.323050141966, RhC - 7 5.599225228193, 5.864849784277, 6.000000000000, 20*0.0D+00/ RhC - DATA Q_RhC/ 61023 - 1 1.37692907D+00, 1.50862290D+00, 1.72470657D+00, 2.37081115D+00, RhC - 2 2.55762803D+00, 2.73104709D+00, 3.16597770D+00, 3.39729420D+00, RhC - 3 3.63395107D+00, 3.83998375D+00, 4.05876070D+00, 4.50423644D+00, RhC - 4 4.72866880D+00, 4.99594738D+00, 5.35918561D+00, 5.71308477D+00, RhC - 5 6.23081627D+00, 6.57378789D+00, 6.80228376D+00, 7.02066237D+00, RhC - 6 7.40535039D+00, 7.92178206D+00, 8.12978973D+00, 8.32849455D+00, RhC - 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00, RhC - 8 17.154 / RhC - DATA TQ_IrC/ 61023 - 1 1.000000000000, 1.059949951343, 1.153200169694, 1.397475030300, IrC - 2 1.698900004021, 2.035024857199, 2.221849943150, 2.386524968066, IrC - 3 2.638099935023, 2.781500050552, 2.942550103813, 3.108824858554, IrC - 4 3.291999630811, 3.483149977166, 3.612500175503, 3.760150198591, IrC - 5 3.874400089687, 3.990174814609, 4.102999881366, 4.243775112399, IrC - 6 4.397075102293, 4.485274723133, 4.572000111285, 4.744974882566, IrC - 7 5.053324943006, 5.195549820305, 5.349725327247, 5.615149813631, IrC - 8 5.873550227959, 6.000000000000, 17*0.0D+00/ IrC - DATA Q_IrC/ 61023 - 1 1.79867390D+00, 1.84915572D+00, 1.92996152D+00, 2.15165061D+00, IrC - 2 2.43795670D+00, 2.76594692D+00, 2.95042657D+00, 3.11457151D+00, IrC - 3 3.37780177D+00, 3.54468163D+00, 3.75418916D+00, 3.99677445D+00, IrC - 4 4.29230632D+00, 4.62792074D+00, 4.87261680D+00, 5.18225667D+00, IrC - 5 5.45679344D+00, 5.77123296D+00, 6.10652983D+00, 6.54324208D+00, IrC - 6 7.00597422D+00, 7.25253893D+00, 7.47597797D+00, 7.86146050D+00, IrC - 7 8.37998647D+00, 8.57133156D+00, 8.76083532D+00, 9.06435593D+00, IrC - 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00, 9.396 / IrC - DATA TQ_PtC/ 61023 - 1 1.000000000000, 1.129775115347, 1.338675123079, 1.973749883420, PtC - 2 2.166349732648, 2.349025173758, 2.477699931038, 2.760750102684, PtC - 3 2.965825021096, 3.148524860406, 3.314949592084, 3.469400122931, PtC - 4 3.562200042180, 3.660174891961, 3.737700140372, 3.823175104682, PtC - 5 3.932649908802, 4.036625198466, 4.175575099427, 4.322300170593, PtC - 6 4.418049666888, 4.513099938580, 4.607300047610, 4.703275213609, PtC - 7 5.006499862232, 5.159974838384, 5.321975122668, 5.554475193968, PtC - 8 5.852799916022, 5.941199834529, 6.000000000000, 16*0.0D+00/ PtC - DATA Q_PtC/ 61023 - 1 1.12976940D+00, 1.25669072D+00, 1.46247156D+00, 2.09374611D+00, PtC - 2 2.28600446D+00, 2.46903043D+00, 2.60012733D+00, 2.91416490D+00, PtC - 3 3.18249870D+00, 3.45540980D+00, 3.72910251D+00, 4.00335695D+00, PtC - 4 4.18071387D+00, 4.38474635D+00, 4.56358235D+00, 4.78263671D+00, PtC - 5 5.09763311D+00, 5.42607018D+00, 5.88595259D+00, 6.35920733D+00, PtC - 6 6.64439330D+00, 6.90266370D+00, 7.13261645D+00, 7.34100286D+00, PtC - 7 7.85934426D+00, 8.06713695D+00, 8.26577716D+00, 8.53139213D+00, PtC - 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00, PtC - 9 10.431 / PtC - DATA TQ_CNp/ 61023 - 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CN+ - 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CN+ - 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CN+ - 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CN+ - 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CN+ - 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CN+ - 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CN+ - 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CN+ - 9 15*0.0D+00/ CN+ - DATA Q_CNp/ 61023 - 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CN+ - 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CN+ - 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CN+ - 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CN+ - 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CN+ - 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CN+ - 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CN+ - 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CN+ - 9 15*0.0D+00, 13.197 / CN+ - DATA TQ_COp/ 61023 - 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, CO+ - 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, CO+ - 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, CO+ - 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, CO+ - 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, CO+ - 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, CO+ - 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, CO+ - 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ CO+ - DATA Q_COp/ 61023 - 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, CO+ - 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, CO+ - 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, CO+ - 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, CO+ - 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, CO+ - 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, CO+ - 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, CO+ - 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00, CO+ - 9 17.423 / CO+ - DATA TQ_CNm/ 61023 - 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CN- - 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CN- - 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CN- - 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CN- - 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CN- - 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CN- - 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CN- - DATA Q_CNm/ 61023 - 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CN- - 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CN- - 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CN- - 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CN- - 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CN- - 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CN- - 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00, CN- - 8 10.093 / CN- - DATA TQ_CSm/ 61023 - 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CS- - 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CS- - 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CS- - 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CS- - 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CS- - 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CS- - 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CS- - 8 6.000000000000, 18*0.0D+00/ CS- - DATA Q_CSm/ 61023 - 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CS- - 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CS- - 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CS- - 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CS- - 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CS- - 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CS- - 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CS- - 8 8.60539482D+00, 18*0.0D+00, 20.082 / CS- - DATA TQ_BN/ 61023 - 1 1.000000000000, 1.024775096294, 1.063325024785, 1.162024896987, BN - 2 1.422150118311, 1.770849996564, 2.214900133882, 2.384575133240, BN - 3 2.548924962254, 2.845275208799, 2.967424742303, 3.096924949389, BN - 4 3.564099719700, 3.758649946382, 3.931675022785, 4.043574761155, BN - 5 4.146625179691, 4.306100117993, 4.434850382413, 4.584550094439, BN - 6 4.724300240894, 5.042324586198, 5.185175381790, 5.331450225572, BN - 7 5.598175004250, 5.811800118494, 5.928399962022, 6.000000000000, BN - 8 19*0.0D+00/ BN - DATA Q_BN/ 61023 - 1 1.53545248D+00, 1.55304358D+00, 1.58114953D+00, 1.65677563D+00, BN - 2 1.87551126D+00, 2.19595283D+00, 2.62533896D+00, 2.79250904D+00, BN - 3 2.95624316D+00, 3.27147895D+00, 3.41866810D+00, 3.59035135D+00, BN - 4 4.34368404D+00, 4.71214500D+00, 5.07293983D+00, 5.33105970D+00, BN - 5 5.58768229D+00, 6.00276105D+00, 6.32640805D+00, 6.66365917D+00, BN - 6 6.93290354D+00, 7.41287399D+00, 7.59206478D+00, 7.76430356D+00, BN - 7 8.06259718D+00, 8.29273264D+00, 8.41601615D+00, 8.49105430D+00, BN - 8 19*0.0D+00, 11.454 / BN - DATA TQ_NO/ 61023 - 1 1.000000000000, 1.022950034141, 1.058799925867, 1.149575087727, NO - 2 1.396525007209, 1.663724941764, 1.781250003130, 1.904650210385, NO - 3 2.146275231530, 2.267224980940, 2.393250085259, 2.545899920294, NO - 4 2.679800265182, 2.880849966609, 3.026149871677, 3.223975171686, NO - 5 3.411200090582, 3.613275054240, 3.785674988018, 3.877574590479, NO - 6 3.958375324103, 4.056725012497, 4.130824988713, 4.198000148887, NO - 7 4.258374884330, 4.353949734018, 4.433125014210, 4.499175146854, NO - 8 4.569974690736, 4.661875245447, 4.755625014387, 4.956625287180, NO - 9 5.414550045226, 5.597749913607, 5.787800318946, 5.915574857714, NO - A 5.967199790623, 6.000000000000, 9*0.0D+00/ NO - DATA Q_NO/ 61023 - 1 1.05059160D+00, 1.06671336D+00, 1.09254731D+00, 1.16118171D+00, NO - 2 1.36658126D+00, 1.61790238D+00, 1.74229196D+00, 1.88341439D+00, NO - 3 2.18045805D+00, 2.33174849D+00, 2.48703960D+00, 2.67005142D+00, NO - 4 2.82659913D+00, 3.06275359D+00, 3.24380015D+00, 3.51621434D+00, NO - 5 3.80554094D+00, 4.14987679D+00, 4.46703793D+00, 4.64552251D+00, NO - 6 4.81051207D+00, 5.02870036D+00, 5.21262180D+00, 5.39751121D+00, NO - 7 5.57792853D+00, 5.88258795D+00, 6.14094505D+00, 6.35322099D+00, NO - 8 6.57310345D+00, 6.84306858D+00, 7.09883652D+00, 7.58219579D+00, NO - 9 8.41730687D+00, 8.67969222D+00, 8.92496131D+00, 9.07858526D+00, NO - A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00, 12.535 / NO - DATA TQ_NF/ 61023 - 1 1.000000000000, 1.072525235765, 1.184474939592, 1.497424932267, NF - 2 2.091174952172, 2.241900178104, 2.395400383375, 2.529824743784, NF - 3 2.741200032871, 2.875324953072, 3.019525351513, 3.236625006691, NF - 4 3.444574760105, 3.640600231708, 3.823999965108, 3.925525104007, NF - 5 4.027050059308, 4.165274917902, 4.319974712208, 4.490374844774, NF - 6 4.670749958954, 4.854549617867, 5.027775100588, 5.165374895610, NF - 7 5.307949976031, 5.577775300355, 5.816749968006, 5.929250141262, NF - 8 6.000000000000, 18*0.0D+00/ NF - DATA Q_NF/ 61023 - 1 1.26571783D+00, 1.33436545D+00, 1.44148063D+00, 1.74603786D+00, NF - 2 2.33406778D+00, 2.48435668D+00, 2.63821744D+00, 2.77566137D+00, NF - 3 3.00763361D+00, 3.17253348D+00, 3.36927820D+00, 3.70384786D+00, NF - 4 4.06336732D+00, 4.43693967D+00, 4.82651169D+00, 5.06337370D+00, NF - 5 5.31447643D+00, 5.66761489D+00, 6.05165386D+00, 6.43399417D+00, NF - 6 6.78322921D+00, 7.08588453D+00, 7.33281576D+00, 7.51055397D+00, NF - 7 7.68356054D+00, 7.99253636D+00, 8.25383594D+00, 8.37400949D+00, NF - 8 8.44882856D+00, 18*0.0D+00, 6.548 / NF - DATA TQ_AlN/ 61023 - 1 1.000000000000, 1.058374916452, 1.148975074308, 1.390799878982, AlN - 2 1.650075099157, 1.942875131742, 2.087424624443, 2.229699594743, AlN - 3 2.553650020331, 2.682249928074, 2.816849987543, 2.982875010803, AlN - 4 3.379975099294, 3.609674711546, 3.798024770940, 3.922399677935, AlN - 5 4.040524878284, 4.204325038597, 4.354899572928, 4.485974873551, AlN - 6 4.619924882163, 4.806450062685, 5.000899851760, 5.139300179916, AlN - 7 5.286050072873, 5.480249581830, 5.712974724219, 5.886399992647, AlN - 8 6.000000000000, 18*0.0D+00/ AlN - DATA Q_AlN/ 61023 - 1 1.91120038D+00, 1.96371476D+00, 2.04662355D+00, 2.27423821D+00, AlN - 2 2.52493340D+00, 2.81264640D+00, 2.95581739D+00, 3.09784244D+00, AlN - 3 3.44234788D+00, 3.59833084D+00, 3.77825493D+00, 4.02406824D+00, AlN - 4 4.70104781D+00, 5.13535592D+00, 5.51162599D+00, 5.77251419D+00, AlN - 5 6.03145152D+00, 6.40021125D+00, 6.72675959D+00, 6.98725121D+00, AlN - 6 7.22742724D+00, 7.52188311D+00, 7.79018832D+00, 7.96483478D+00, AlN - 7 8.14039918D+00, 8.36249587D+00, 8.61809499D+00, 8.80317366D+00, AlN - 8 8.92252335D+00, 18*0.0D+00, 10.125 / AlN - DATA TQ_SiN/ 61023 - 1 1.000000000000, 1.134000208651, 1.346899839177, 2.003149722771, SiN - 2 2.204150066878, 2.394400325282, 2.536025073344, 2.734249767262, SiN - 3 2.878124706896, 3.026124866288, 3.535199900398, 3.740549887446, SiN - 4 3.933125016622, 4.044274914015, 4.148374889510, 4.311900092696, SiN - 5 4.440524681672, 4.586224823755, 4.722174908043, 5.050800062545, SiN - 6 5.194074854661, 5.344325123830, 5.611549987463, 5.870324961152, SiN - 7 6.000000000000, 22*0.0D+00/ SiN - DATA Q_SiN/ 61023 - 1 1.29609028D+00, 1.42604412D+00, 1.63462089D+00, 2.28565101D+00, SiN - 2 2.48619010D+00, 2.67680196D+00, 2.82153592D+00, 3.03807521D+00, SiN - 3 3.21359414D+00, 3.41464850D+00, 4.25445397D+00, 4.64550152D+00, SiN - 4 5.04705957D+00, 5.30488789D+00, 5.56625210D+00, 5.99642351D+00, SiN - 5 6.32247107D+00, 6.65242702D+00, 6.91532158D+00, 7.40558632D+00, SiN - 6 7.58011854D+00, 7.75149565D+00, 8.04250724D+00, 8.31613547D+00, SiN - 7 8.45122828D+00, 22*0.0D+00, 9.313 / SiN - DATA TQ_PN/ 61023 - 1 1.000000000000, 1.132725175553, 1.340050164929, 2.016675063698, PN - 2 2.236174912037, 2.433125010794, 2.594025065858, 2.824349915559, PN - 3 2.990649907765, 3.159174973428, 3.433650126919, 3.682149933953, PN - 4 3.785249893585, 3.897325056600, 3.993850083398, 4.099425270156, PN - 5 4.195249756523, 4.295100051247, 4.428049889045, 4.498225304224, PN - 6 4.575149826570, 4.715850012160, 4.856549878360, 5.137674832232, PN - 7 5.268350106199, 5.401499938107, 5.639850320168, 5.854974528276, PN - 8 5.943699909275, 6.000000000000, 17*0.0D+00/ PN - DATA Q_PN/ 61023 - 1 9.64247140D-01, 1.09264857D+00, 1.29539677D+00, 1.96620774D+00, PN - 2 2.18516433D+00, 2.38225846D+00, 2.54615830D+00, 2.79921034D+00, PN - 3 3.00750118D+00, 3.24572548D+00, 3.68846317D+00, 4.13646679D+00, PN - 4 4.33336218D+00, 4.55534717D+00, 4.75591569D+00, 4.99176430D+00, PN - 5 5.22789727D+00, 5.49898443D+00, 5.88427240D+00, 6.08680727D+00, PN - 6 6.29981503D+00, 6.65201853D+00, 6.95045468D+00, 7.41617466D+00, PN - 7 7.59424065D+00, 7.76176604D+00, 8.04120978D+00, 8.28021396D+00, PN - 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00, 18.891 / PN - DATA TQ_NS/ 61023 - 1 1.000000000000, 1.039724947024, 1.101774957346, 1.260850081672, NS - 2 1.480800037757, 1.728574994178, 1.923550154713, 2.160049869434, NS - 3 2.318125006711, 2.601525117886, 2.967974832141, 3.569099837486, NS - 4 3.693599944358, 3.833775249278, 3.936325216382, 4.049750135806, NS - 5 4.138575037126, 4.232275032911, 4.368750093449, 4.438574823458, NS - 6 4.514225180885, 4.591599889171, 4.670924929209, 4.832550471510, NS - 7 5.099050170747, 5.362925131341, 5.615474881568, 5.828850114781, NS - 8 5.934100222920, 6.000000000000, 17*0.0D+00/ NS - DATA Q_NS/ 61023 - 1 1.32003794D+00, 1.35430282D+00, 1.40874066D+00, 1.55253685D+00, NS - 2 1.75867457D+00, 1.99733473D+00, 2.18904716D+00, 2.43454029D+00, NS - 3 2.61569122D+00, 2.98063826D+00, 3.52265069D+00, 4.57809363D+00, NS - 4 4.81645604D+00, 5.09292744D+00, 5.30496820D+00, 5.56013295D+00, NS - 5 5.78481931D+00, 6.04924846D+00, 6.46531782D+00, 6.67784134D+00, NS - 6 6.89890951D+00, 7.11094960D+00, 7.31175834D+00, 7.67060392D+00, NS - 7 8.14584450D+00, 8.52600538D+00, 8.84280253D+00, 9.08937219D+00, NS - 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00, 0.000 / NS - DATA TQ_NCl/ 61023 - 1 1.000000000000, 1.126150028597, 1.329449920111, 1.926199987626, NCl - 2 2.099875363553, 2.268500142865, 2.587624636708, 2.723450050804, NCl - 3 2.861674999731, 3.366925163636, 3.567225046465, 3.741550110542, NCl - 4 3.854349656911, 3.965550065243, 4.125274941127, 4.201850203287, NCl - 5 4.285299906959, 4.432074953591, 4.577150252423, 4.959100200355, NCl - 6 5.106149783131, 5.263174953970, 5.557374892623, 5.803074892264, NCl - 7 5.924950174434, 6.000000000000, 21*0.0D+00/ NCl - DATA Q_NCl/ 61023 - 1 1.52205642D+00, 1.64480130D+00, 1.84434212D+00, 2.43653541D+00, NCl - 2 2.60982933D+00, 2.77900241D+00, 3.11906330D+00, 3.28409592D+00, NCl - 3 3.47004512D+00, 4.29797790D+00, 4.67951411D+00, 5.03880782D+00, NCl - 4 5.29075759D+00, 5.55602143D+00, 5.95213550D+00, 6.13835240D+00, NCl - 5 6.33230211D+00, 6.64289451D+00, 6.90912272D+00, 7.45649123D+00, NCl - 6 7.63148886D+00, 7.80874788D+00, 8.12764418D+00, 8.38653123D+00, NCl - 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00, 15.531 / NCl - DATA TQ_TiN/ 61023 - 1 1.000000000000, 1.126875040605, 1.330774950348, 1.936824998158, TiN - 2 2.105274598825, 2.270525364846, 2.591299941867, 2.720550188600, TiN - 3 2.856949963832, 3.034549917713, 3.284199993116, 3.509375093801, TiN - 4 3.762274836080, 3.966424906779, 4.134225073345, 4.283150167586, TiN - 5 4.392574942613, 4.533900032069, 4.631149924950, 4.743500131020, TiN - 6 4.894525363894, 5.080550042009, 5.226425149895, 5.392875007792, TiN - 7 5.604024717691, 5.784824879179, 5.919049877544, 6.000000000000, TiN - 8 19*0.0D+00/ TiN - DATA Q_TiN/ 61023 - 1 1.36287381D+00, 1.48646090D+00, 1.68674464D+00, 2.28837582D+00, TiN - 2 2.45646504D+00, 2.62220658D+00, 2.96331354D+00, 3.11925379D+00, TiN - 3 3.30047775D+00, 3.56252593D+00, 3.97386949D+00, 4.37709097D+00, TiN - 4 4.85508234D+00, 5.25593588D+00, 5.59611584D+00, 5.90814718D+00, TiN - 5 6.14114650D+00, 6.43550408D+00, 6.62548120D+00, 6.82631375D+00, TiN - 6 7.06316137D+00, 7.31289653D+00, 7.48857704D+00, 7.67807055D+00, TiN - 7 7.91016274D+00, 8.10444563D+00, 8.24656028D+00, 8.33149512D+00, TiN - 8 19*0.0D+00, 11.999 / TiN - DATA TQ_AsN/ 61023 - 1 1.000000000000, 1.127875061570, 1.332274980218, 1.953024863518, AsN - 2 2.154049905674, 2.348300013601, 2.494974882631, 2.730949752754, AsN - 3 2.882574713233, 3.046024913363, 3.298624898287, 3.607099989695, AsN - 4 3.722099905360, 3.831900333151, 3.932199928583, 4.036350141045, AsN - 5 4.130200094496, 4.229349638390, 4.365424852766, 4.438249881257, AsN - 6 4.517099986164, 4.658425110852, 4.798799931236, 5.109074807299, AsN - 7 5.242750271667, 5.384325089223, 5.636374996032, 5.885825085307, AsN - 8 6.000000000000, 18*0.0D+00/ AsN - DATA Q_AsN/ 61023 - 1 1.11791661D+00, 1.24289288D+00, 1.44412370D+00, 2.06093315D+00, AsN - 2 2.26155765D+00, 2.45607318D+00, 2.60559576D+00, 2.86498659D+00, AsN - 3 3.05427435D+00, 3.28300315D+00, 3.68423054D+00, 4.23637303D+00, AsN - 4 4.45592438D+00, 4.67232287D+00, 4.87803908D+00, 5.10588565D+00, AsN - 5 5.33063205D+00, 5.59084469D+00, 5.97094735D+00, 6.17327136D+00, AsN - 6 6.38336320D+00, 6.72434300D+00, 7.01202654D+00, 7.49964539D+00, AsN - 7 7.67003298D+00, 7.83758685D+00, 8.11914435D+00, 8.38712076D+00, AsN - 8 8.50748832D+00, 18*0.0D+00, 8.938 / AsN - DATA TQ_SeN/ 61023 - 1 1.000000000000, 1.046625105581, 1.119624874346, 1.304024796224, SeN - 2 1.592850147537, 1.906250001715, 2.086874721067, 2.256349891726, SeN - 3 2.423224832274, 2.585999874397, 2.709050204271, 2.831025152039, SeN - 4 3.092674788164, 3.229774570803, 3.374925025284, 3.510175194694, SeN - 5 3.633949997455, 3.857175010095, 3.946049906282, 4.037125302869, SeN - 6 4.173799935706, 4.249975024297, 4.333450311774, 4.419224904170, SeN - 7 4.510225191924, 4.685200400382, 4.829550013891, 5.021900133124, SeN - 8 5.161500155808, 5.314199707832, 5.590150126187, 5.814649647612, SeN - 9 5.929100109631, 6.000000000000, 13*0.0D+00/ SeN - DATA Q_SeN/ 61023 - 1 1.77389307D+00, 1.81621608D+00, 1.88333027D+00, 2.05656937D+00, SeN - 2 2.33511781D+00, 2.64295230D+00, 2.82184402D+00, 2.99084008D+00, SeN - 3 3.16250542D+00, 3.34731589D+00, 3.50786017D+00, 3.68833916D+00, SeN - 4 4.13729247D+00, 4.39549273D+00, 4.67920254D+00, 4.95080742D+00, SeN - 5 5.20625760D+00, 5.70750511D+00, 5.93468296D+00, 6.18561791D+00, SeN - 6 6.58144917D+00, 6.80178563D+00, 7.03592790D+00, 7.26430071D+00, SeN - 7 7.49004812D+00, 7.87219819D+00, 8.13883198D+00, 8.44060468D+00, SeN - 8 8.63310089D+00, 8.82744418D+00, 9.15252135D+00, 9.40159225D+00, SeN - 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00, 1.327 / SeN - DATA TQ_ZrN/ 61023 - 1 1.000000000000, 1.135750107676, 1.356400063131, 2.004925107464, ZrN - 2 2.169574971692, 2.332900399197, 2.655449816935, 2.784799880418, ZrN - 3 2.922399676916, 3.114299898653, 3.360124661986, 3.586799740886, ZrN - 4 3.878624819402, 4.141650057931, 4.273274919070, 4.404299847943, ZrN - 5 4.610549781958, 4.808800158302, 4.952525329911, 5.088824899676, ZrN - 6 5.350850237249, 5.616250043574, 5.825374887188, 5.932949985495, ZrN - 7 6.000000000000, 22*0.0D+00/ ZrN - DATA Q_ZrN/ 61023 - 1 1.46900075D+00, 1.60203812D+00, 1.81974716D+00, 2.46483372D+00, ZrN - 2 2.62920802D+00, 2.79300591D+00, 3.13579840D+00, 3.29176527D+00, ZrN - 3 3.47446931D+00, 3.75846167D+00, 4.16433270D+00, 4.56883446D+00, ZrN - 4 5.11629600D+00, 5.62478432D+00, 5.88222914D+00, 6.13862168D+00, ZrN - 5 6.53389926D+00, 6.88908718D+00, 7.12498809D+00, 7.33141568D+00, ZrN - 6 7.68774967D+00, 8.00920081D+00, 8.24470263D+00, 8.36177731D+00, ZrN - 7 8.43369124D+00, 22*0.0D+00, 4.804 / ZrN - DATA TQ_NOp/ 61023 - 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NO+ - 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NO+ - 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NO+ - 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NO+ - 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NO+ - 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NO+ - 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NO+ - 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NO+ - 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NO+ - DATA Q_NOp/ 61023 - 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NO+ - 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NO+ - 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NO+ - 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NO+ - 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NO+ - 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NO+ - 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NO+ - 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NO+ - 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00, NO+ - A 11.323 / NO+ - DATA TQ_NSp/ 61023 - 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NS+ - 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NS+ - 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NS+ - 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NS+ - 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NS+ - 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NS+ - 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NS+ - DATA Q_NSp/ 61023 - 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NS+ - 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NS+ - 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NS+ - 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NS+ - 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NS+ - 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NS+ - 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00, 23.333 / NS+ - DATA TQ_LiO/ 61023 - 1 1.000000000000, 1.058549920329, 1.149575087727, 1.388374819302, LiO - 2 1.688000000943, 2.021225250218, 2.187300012843, 2.346200054225, LiO - 3 2.569224828592, 2.807249930350, 3.055025294649, 3.333050357429, LiO - 4 3.514825292497, 3.652125087330, 3.774124759690, 3.956400235141, LiO - 5 4.096849951119, 4.286725208229, 4.468925049752, 4.822225182871, LiO - 6 5.010500139790, 5.198575052292, 5.503674831128, 5.838199765403, LiO - 7 6.000000000000, 22*0.0D+00/ LiO - DATA Q_LiO/ 61023 - 1 1.46166059D+00, 1.50807245D+00, 1.58308507D+00, 1.79252891D+00, LiO - 2 2.07197336D+00, 2.39425254D+00, 2.55754576D+00, 2.71669079D+00, LiO - 3 2.95582980D+00, 3.25441074D+00, 3.63167180D+00, 4.13763930D+00, LiO - 4 4.50703521D+00, 4.80378309D+00, 5.07905086D+00, 5.49792100D+00, LiO - 5 5.80953078D+00, 6.19409091D+00, 6.51722468D+00, 7.03805015D+00, LiO - 6 7.27641663D+00, 7.49766998D+00, 7.83418234D+00, 8.18546787D+00, LiO - 7 8.35178420D+00, 22*0.0D+00, 7.469 / LiO - DATA TQ_BeO/ 61023 - 1 1.000000000000, 1.066525094372, 1.170525081012, 1.441150076133, BeO - 2 1.790524984641, 2.225600285806, 2.467974816954, 2.680725185803, BeO - 3 2.879199935260, 3.072500218918, 3.154724776711, 3.240849953468, BeO - 4 3.395600355372, 3.454624991260, 3.518175067636, 3.606999967962, BeO - 5 3.703875110712, 3.791249765019, 3.917499560610, 4.045250029858, BeO - 6 4.186425189198, 4.288600182508, 4.393325102997, 4.522550006886, BeO - 7 4.647650001329, 4.955650079616, 5.116150013217, 5.289600020281, BeO - 8 5.515500278262, 5.752999670209, 5.900999846524, 6.000000000000, BeO - 9 15*0.0D+00/ BeO - DATA Q_BeO/ 61023 - 1 6.61262306D-01, 7.22856957D-01, 8.20534808D-01, 1.08038498D+00, BeO - 2 1.42295120D+00, 1.85471335D+00, 2.09678620D+00, 2.31456488D+00, BeO - 3 2.53602616D+00, 2.78348584D+00, 2.90051941D+00, 3.03242669D+00, BeO - 4 3.30731955D+00, 3.43201637D+00, 3.58197399D+00, 3.81836162D+00, BeO - 5 4.10311871D+00, 4.37209388D+00, 4.76325405D+00, 5.15123519D+00, BeO - 6 5.56577014D+00, 5.85272685D+00, 6.13107570D+00, 6.44823511D+00, BeO - 7 6.72636537D+00, 7.30424119D+00, 7.55807562D+00, 7.80599184D+00, BeO - 8 8.09832236D+00, 8.37966236D+00, 8.54576651D+00, 8.65402169D+00, BeO - 9 15*0.0D+00, 6.690 / BeO - DATA TQ_BO/ 61023 - 1 1.000000000000, 1.076774848835, 1.195575183210, 1.522475039640, BO - 2 1.877025036160, 2.276324910588, 2.461549779032, 2.629099919020, BO - 3 2.890775222745, 3.040924827339, 3.191874972096, 3.338649872244, BO - 4 3.517674961032, 3.695024709795, 3.810325354803, 3.948999979535, BO - 5 4.056475055350, 4.145675340681, 4.236675017786, 4.370074888420, BO - 6 4.438274876811, 4.508799978154, 4.598875146661, 4.684525329525, BO - 7 4.849875353936, 5.100925215021, 5.367200230531, 5.617725267851, BO - 8 5.824624870470, 5.932699933881, 6.000000000000, 16*0.0D+00/ BO - DATA Q_BO/ 61023 - 1 9.31640285D-01, 1.00233120D+00, 1.11363056D+00, 1.42799843D+00, BO - 2 1.77638936D+00, 2.17287594D+00, 2.35758555D+00, 2.52566295D+00, BO - 3 2.80080529D+00, 2.97718379D+00, 3.17524363D+00, 3.38927702D+00, BO - 4 3.67715621D+00, 3.98886994D+00, 4.20835790D+00, 4.50173037D+00, BO - 5 4.76284022D+00, 5.00687052D+00, 5.27895374D+00, 5.69956737D+00, BO - 6 5.91298070D+00, 6.12576596D+00, 6.38059186D+00, 6.60253647D+00, BO - 7 6.97555117D+00, 7.43020003D+00, 7.81955576D+00, 8.13743213D+00, BO - 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00, BO - 9 19.228 / BO - DATA TQ_FO/ 61023 - 1 1.000000000000, 1.059799948020, 1.152950165543, 1.396024995055, FO - 2 1.716000182299, 2.077225281266, 2.245625011892, 2.403050051063, FO - 3 2.662625355256, 2.776424917463, 2.899674662594, 3.102249991005, FO - 4 3.343399936835, 3.507749757343, 3.663175262314, 3.761300002408, FO - 5 3.860124691124, 4.003149708838, 4.161650195816, 4.343549967559, FO - 6 4.529999729785, 4.863400046383, 5.046424834560, 5.217874817645, FO - 7 5.507574715562, 5.839850105078, 6.000000000000, 20*0.0D+00/ FO - DATA Q_FO/ 61023 - 1 1.50806661D+00, 1.55698648D+00, 1.63582330D+00, 1.85301528D+00, FO - 2 2.15482763D+00, 2.50658248D+00, 2.67272287D+00, 2.82977914D+00, FO - 3 3.10433412D+00, 3.23832493D+00, 3.39689635D+00, 3.69023810D+00, FO - 4 4.08871119D+00, 4.38754581D+00, 4.69315053D+00, 4.90105292D+00, FO - 5 5.12205852D+00, 5.45184385D+00, 5.80602694D+00, 6.17234401D+00, FO - 6 6.49773784D+00, 6.98105084D+00, 7.21066476D+00, 7.41152704D+00, FO - 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00, FO - 8 18.971 / FO - DATA TQ_NaO/ 61023 - 1 1.000000000000, 1.056249857114, 1.143199939888, 1.379325088438, NaO - 2 1.870199887716, 2.002599603570, 2.133524917838, 2.404099872983, NaO - 3 2.534449944023, 2.674275029089, 2.836524778186, 2.992450300443, NaO - 4 3.213824903159, 3.453325196081, 3.695549824267, 3.889950345435, NaO - 5 4.055850162482, 4.208950217411, 4.359674705525, 4.577850271518, NaO - 6 4.734149793827, 4.881799807311, 5.109174790371, 5.356199789625, NaO - 7 5.624350107688, 5.821049918981, 5.931825002432, 6.000000000000, NaO - 8 19*0.0D+00/ NaO - DATA Q_NaO/ 61023 - 1 1.85083205D+00, 1.90283943D+00, 1.98421111D+00, 2.20974502D+00, NaO - 2 2.69066635D+00, 2.82203241D+00, 2.95347462D+00, 3.24374755D+00, NaO - 3 3.40193196D+00, 3.59034677D+00, 3.83595046D+00, 4.09895238D+00, NaO - 4 4.50880994D+00, 4.98031423D+00, 5.46809617D+00, 5.86104034D+00, NaO - 5 6.19552887D+00, 6.50087901D+00, 6.79268904D+00, 7.18572790D+00, NaO - 6 7.44018745D+00, 7.66004570D+00, 7.96600786D+00, 8.26572092D+00, NaO - 7 8.56673888D+00, 8.77772633D+00, 8.89416085D+00, 8.96517507D+00, NaO - 8 19*0.0D+00, 11.227 / NaO - DATA TQ_MgO/ 61023 - 1 1.000000000000, 1.166899998919, 1.447575229113, 1.991899818274, MgO - 2 2.221874939013, 2.464550050691, 2.567100028973, 2.662800326314, MgO - 3 2.753149725653, 2.838124758550, 2.936400172910, 3.031850136230, MgO - 4 3.181150100082, 3.280699892928, 3.398724827851, 3.517249964186, MgO - 5 3.704949936757, 3.895175433874, 4.033500113721, 4.177499779257, MgO - 6 4.332125392463, 4.448800001444, 4.570749845821, 4.693824897201, MgO - 7 4.814274703961, 5.053074887386, 5.285800018268, 5.580425027889, MgO - 8 5.779024877459, 5.917024615379, 6.000000000000, 16*0.0D+00/ MgO - DATA Q_MgO/ 61023 - 1 1.09644949D+00, 1.25953935D+00, 1.53637039D+00, 2.07781497D+00, MgO - 2 2.30798446D+00, 2.55979094D+00, 2.67502651D+00, 2.79150259D+00, MgO - 3 2.91387612D+00, 3.04623606D+00, 3.22970475D+00, 3.44521468D+00, MgO - 4 3.84397780D+00, 4.13061033D+00, 4.47114448D+00, 4.80334642D+00, MgO - 5 5.30359966D+00, 5.79042712D+00, 6.14556981D+00, 6.52021301D+00, MgO - 6 6.91649061D+00, 7.20049225D+00, 7.47671080D+00, 7.73156361D+00, MgO - 7 7.95828116D+00, 8.35163234D+00, 8.68186433D+00, 9.05134172D+00, MgO - 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00, MgO - 9 9.218 / MgO - DATA TQ_AlO/ 61023 - 1 1.000000000000, 1.075799833931, 1.192900118406, 1.535149862851, AlO - 2 2.106574865033, 2.239949797610, 2.376424764412, 2.672949747124, AlO - 3 2.800050195595, 2.932974996790, 3.084850079236, 3.246275157350, AlO - 4 3.381624849250, 3.499250116301, 3.616950174392, 3.707900376008, AlO - 5 3.798649902828, 3.932124942041, 4.080074951650, 4.167874631590, AlO - 6 4.246100143723, 4.421324845036, 4.548624912935, 4.673274830578, AlO - 7 5.006399878092, 5.151849996810, 5.305050303151, 5.586724750452, AlO - 8 5.792749601427, 5.921249872578, 6.000000000000, 16*0.0D+00/ AlO - DATA Q_AlO/ 61023 - 1 1.35123765D+00, 1.42489829D+00, 1.53935250D+00, 1.87696786D+00, AlO - 2 2.44570978D+00, 2.57902271D+00, 2.71652535D+00, 3.03550502D+00, AlO - 3 3.19082104D+00, 3.36988484D+00, 3.59762581D+00, 3.87449221D+00, AlO - 4 4.14559882D+00, 4.41350223D+00, 4.70574876D+00, 4.94239429D+00, AlO - 5 5.18463333D+00, 5.55006922D+00, 5.96740601D+00, 6.21937990D+00, AlO - 6 6.44373010D+00, 6.92718629D+00, 7.24412353D+00, 7.51823053D+00, AlO - 7 8.09918564D+00, 8.30676196D+00, 8.50806940D+00, 8.84825569D+00, AlO - 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00, AlO - 9 0.000 / AlO - DATA TQ_SiO/ 61023 - 1 1.000000000000, 1.077724865338, 1.198425076737, 1.532599806186, SiO - 2 2.287775331368, 2.507874772905, 2.736649997325, 2.950699962027, SiO - 3 3.216824835357, 3.447425202424, 3.592249782656, 3.665849809652, SiO - 4 3.738949936226, 3.808425076128, 3.870224939509, 3.945374766633, SiO - 5 4.006424869375, 4.057799942481, 4.106899937803, 4.174250032965, SiO - 6 4.248125337669, 4.330800100791, 4.408575097629, 4.502249629358, SiO - 7 4.597474838842, 4.805200277957, 4.951475118795, 5.109574722662, SiO - 8 5.256449879563, 5.406500046464, 5.639850320168, 5.821124934229, SiO - 9 5.932074961750, 6.000000000000, 13*0.0D+00/ SiO - DATA Q_SiO/ 61023 - 1 9.97280236D-01, 1.07251908D+00, 1.19014712D+00, 1.51919858D+00, SiO - 2 2.27095061D+00, 2.49264010D+00, 2.73709765D+00, 2.99912428D+00, SiO - 3 3.38537695D+00, 3.76965231D+00, 4.02995902D+00, 4.16727165D+00, SiO - 4 4.30768876D+00, 4.44735965D+00, 4.58159875D+00, 4.76957578D+00, SiO - 5 4.95433294D+00, 5.13751310D+00, 5.33508970D+00, 5.63131080D+00, SiO - 6 5.96886441D+00, 6.33766105D+00, 6.66214872D+00, 7.01720514D+00, SiO - 7 7.33809510D+00, 7.91746326D+00, 8.24737268D+00, 8.55085575D+00, SiO - 8 8.79589968D+00, 9.01927368D+00, 9.32890162D+00, 9.54794718D+00, SiO - 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00, 10.976 / SiO - DATA TQ_PO/ 61023 - 1 1.000000000000, 1.065425067017, 1.167000000246, 1.436949996087, PO - 2 1.755750128295, 2.112775139716, 2.295025075054, 2.456350217502, PO - 3 2.700925007983, 2.842199783502, 3.016650059254, 3.191149814240, PO - 4 3.398549855343, 3.538950130207, 3.672024715165, 3.767774976471, PO - 5 3.866925194383, 3.950274883980, 4.055500222476, 4.133249865270, PO - 6 4.213224781050, 4.361549981262, 4.433500094254, 4.509525130167, PO - 7 4.589049945594, 4.669900064546, 4.836724745958, 5.094850238654, PO - 8 5.365449866407, 5.618050214373, 5.840150110773, 5.937949920144, PO - 9 6.000000000000, 14*0.0D+00/ PO - DATA Q_PO/ 61023 - 1 1.64056222D+00, 1.69768062D+00, 1.78855620D+00, 2.03959790D+00, PO - 2 2.34694711D+00, 2.69811236D+00, 2.87891486D+00, 3.04030041D+00, PO - 3 3.29683226D+00, 3.46118639D+00, 3.68903288D+00, 3.94649275D+00, PO - 4 4.28729933D+00, 4.53611588D+00, 4.78361263D+00, 4.96867390D+00, PO - 5 5.16823193D+00, 5.34613599D+00, 5.59458435D+00, 5.80347435D+00, PO - 6 6.04292013D+00, 6.52521641D+00, 6.75772069D+00, 6.99182216D+00, PO - 7 7.21975426D+00, 7.43229833D+00, 7.81317998D+00, 8.28209661D+00, PO - 8 8.67462900D+00, 8.99133634D+00, 9.24757812D+00, 9.35606683D+00, PO - 9 9.42384271D+00, 14*0.0D+00, 18.080 / PO - DATA TQ_SO/ 61023 - 1 1.000000000000, 1.074049980635, 1.188650020735, 1.516649890251, SO - 2 2.155274807073, 2.302249824860, 2.444049837458, 2.664924974877, SO - 3 2.806225095314, 2.963049744924, 3.191124808797, 3.456525259320, SO - 4 3.579674981288, 3.696825102270, 3.774599683367, 3.856449858268, SO - 5 4.023724850219, 4.104199681800, 4.186675147589, 4.324199934170, SO - 6 4.391875034358, 4.465150140095, 4.542899617119, 4.621800268795, SO - 7 4.788700183603, 5.028175036355, 5.315924769123, 5.536150084510, SO - 8 5.744899913514, 5.898974803017, 5.960799909000, 6.000000000000, SO - 9 15*0.0D+00/ SO - DATA Q_SO/ 61023 - 1 1.47805808D+00, 1.54975092D+00, 1.66141572D+00, 1.98428754D+00, SO - 2 2.61955398D+00, 2.76642534D+00, 2.90920988D+00, 3.14178827D+00, SO - 3 3.30575015D+00, 3.50855017D+00, 3.84686630D+00, 4.30954924D+00, SO - 4 4.55277907D+00, 4.80077751D+00, 4.97344100D+00, 5.16188066D+00, SO - 5 5.57779193D+00, 5.80125326D+00, 6.04847444D+00, 6.48290515D+00, SO - 6 6.69413671D+00, 6.91342525D+00, 7.13193991D+00, 7.33751565D+00, SO - 7 7.72167650D+00, 8.17698927D+00, 8.62463681D+00, 8.92055713D+00, SO - 8 9.17646603D+00, 9.35450263D+00, 9.42396551D+00, 9.46751242D+00, SO - 9 15*0.0D+00, 12.853 / SO - DATA TQ_ClO/ 61023 - 1 1.000000000000, 1.038999927855, 1.099824906939, 1.258900189357, ClO - 2 1.693875151017, 1.873524951924, 2.081550260750, 2.237500178502, ClO - 3 2.440224632064, 2.661125092662, 2.836049854168, 3.113550018859, ClO - 4 3.371825269739, 3.599475268263, 3.814924599635, 3.917474564624, ClO - 5 4.023074960545, 4.169324943730, 4.240374872701, 4.320674843828, ClO - 6 4.399674665024, 4.476875066964, 4.659874883940, 4.749225130372, ClO - 7 4.840025170797, 5.005949949463, 5.154749785552, 5.303199917444, ClO - 8 5.441124805871, 5.812325026325, 5.925550094168, 6.000000000000, ClO - 9 15*0.0D+00/ ClO - DATA Q_ClO/ 61023 - 1 1.40146759D+00, 1.43612120D+00, 1.49088724D+00, 1.63755629D+00, ClO - 2 2.05476168D+00, 2.23184193D+00, 2.44607985D+00, 2.62123144D+00, ClO - 3 2.87394354D+00, 3.18209937D+00, 3.45091990D+00, 3.92035120D+00, ClO - 4 4.39743581D+00, 4.84660890D+00, 5.30819809D+00, 5.54981642D+00, ClO - 5 5.81601644D+00, 6.20087784D+00, 6.38575049D+00, 6.58717953D+00, ClO - 6 6.77517124D+00, 6.94882306D+00, 7.32911235D+00, 7.50455151D+00, ClO - 7 7.67862019D+00, 7.98577074D+00, 8.24518985D+00, 8.48525339D+00, ClO - 8 8.69117169D+00, 9.17820835D+00, 9.31251091D+00, 9.39827431D+00, ClO - 9 15*0.0D+00, 7.643 / ClO - DATA TQ_KO/ 61023 - 1 1.000000000000, 1.096849841363, 1.249700010053, 1.643974964792, KO - 2 1.774475083322, 1.908274796066, 2.128349738477, 2.208375320227, KO - 3 2.300950039129, 2.424225042501, 2.557499895834, 2.684750354654, KO - 4 2.846524997931, 3.014675258949, 3.225425321428, 3.438474842524, KO - 5 3.784499923987, 3.914725009559, 4.045350012868, 4.233574899970, KO - 6 4.424250023205, 4.591474909031, 4.758349879757, 5.042424569612, KO - 7 5.355324602865, 5.596425032846, 5.783700063154, 5.918974861018, KO - 8 6.000000000000, 18*0.0D+00/ KO - DATA Q_KO/ 61023 - 1 1.36156736D+00, 1.45580904D+00, 1.60556610D+00, 1.99547969D+00, KO - 2 2.12534535D+00, 2.25997677D+00, 2.50006632D+00, 2.60114899D+00, KO - 3 2.73157776D+00, 2.92825136D+00, 3.16515848D+00, 3.40675201D+00, KO - 4 3.72523717D+00, 4.06193868D+00, 4.48612560D+00, 4.91489339D+00, KO - 5 5.60981399D+00, 5.87067646D+00, 6.13083452D+00, 6.49692240D+00, KO - 6 6.84500706D+00, 7.12368175D+00, 7.37615082D+00, 7.75693338D+00, KO - 7 8.12771380D+00, 8.39302450D+00, 8.59189566D+00, 8.73296773D+00, KO - 8 8.81670200D+00, 18*0.0D+00, 21.564 / KO - DATA TQ_CaO/ 61023 - 1 1.000000000000, 1.182374879217, 1.491149802062, 1.844674860541, CaO - 2 2.080975139510, 2.199574862643, 2.318599931704, 2.463599854591, CaO - 3 2.621300155605, 2.834300142968, 3.071975108794, 3.149524686205, CaO - 4 3.230649670230, 3.368025205962, 3.421274877152, 3.479799569419, CaO - 5 3.567600089058, 3.665099924261, 3.753499790959, 3.872975330036, CaO - 6 4.008424896350, 4.136724940942, 4.266375118737, 4.397250072025, CaO - 7 4.527300113204, 4.896750162878, 5.088949927171, 5.288950134588, CaO - 8 5.584575106276, 5.817775082947, 5.929925283599, 6.000000000000, CaO - 9 15*0.0D+00/ CaO - DATA Q_CaO/ 61023 - 1 1.20339706D+00, 1.38258563D+00, 1.68825837D+00, 2.04011777D+00, CaO - 2 2.27593990D+00, 2.39489033D+00, 2.51612597D+00, 2.67040051D+00, CaO - 3 2.85350242D+00, 3.13616264D+00, 3.50154372D+00, 3.63166108D+00, CaO - 4 3.77526250D+00, 4.05045840D+00, 4.17505277D+00, 4.32720797D+00, CaO - 5 4.58536537D+00, 4.90384596D+00, 5.20644187D+00, 5.61583160D+00, CaO - 6 6.06174425D+00, 6.45441462D+00, 6.81542060D+00, 7.14157714D+00, CaO - 7 7.42933918D+00, 8.08586050D+00, 8.36073535D+00, 8.61740074D+00, CaO - 8 8.96264781D+00, 9.21772999D+00, 9.33700889D+00, 9.41071411D+00, CaO - 9 15*0.0D+00, 17.596 / CaO - DATA TQ_ScO/ 61023 - 1 1.000000000000, 1.129650111809, 1.340900177105, 1.927024854596, ScO - 2 2.124200130108, 2.313899764918, 2.452750285745, 2.593649985915, ScO - 3 2.780224773572, 2.937025066423, 3.095175239386, 3.285049870277, ScO - 4 3.463099751381, 3.592724788117, 3.732049994178, 3.846375038338, ScO - 5 3.962499603366, 4.075924994080, 4.213849919337, 4.363849953432, ScO - 6 4.451950222247, 4.539425075094, 4.713724888522, 5.013374994606, ScO - 7 5.164150097811, 5.318100006355, 5.593875017946, 5.840375072995, ScO - 8 5.937999911876, 6.000000000000, 17*0.0D+00/ ScO - DATA Q_ScO/ 61023 - 1 1.44465572D+00, 1.57154732D+00, 1.77975354D+00, 2.36235637D+00, ScO - 2 2.55915096D+00, 2.74920066D+00, 2.89089422D+00, 3.04171898D+00, ScO - 3 3.26233340D+00, 3.47235156D+00, 3.70802939D+00, 4.01935035D+00, ScO - 4 4.33539898D+00, 4.58217350D+00, 4.87583707D+00, 5.15258938D+00, ScO - 5 5.47256513D+00, 5.81606952D+00, 6.25232099D+00, 6.71283808D+00, ScO - 6 6.96235066D+00, 7.18965069D+00, 7.57947454D+00, 8.09023072D+00, ScO - 7 8.29853072D+00, 8.49276752D+00, 8.81421690D+00, 9.08500902D+00, ScO - 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00, 12.208 / ScO - DATA TQ_TiO/ 61023 - 1 1.000000000000, 1.042950030482, 1.113450038466, 1.220049800596, TiO - 2 1.360650148598, 1.539924973652, 1.719299905105, 1.957699973408, TiO - 3 2.156149996922, 2.330500035750, 2.519325317172, 2.728474800479, TiO - 4 2.867100206297, 3.008549913969, 3.255350045044, 3.358874842353, TiO - 5 3.468199865266, 3.600850242413, 3.753974892290, 3.872575397503, TiO - 6 3.996925296752, 4.116275039345, 4.266750058719, 4.419149889025, TiO - 7 4.584850042644, 4.742075209873, 5.045000072334, 5.190174626431, TiO - 8 5.341174946126, 5.608774877212, 5.858499904474, 5.944524771961, TiO - 9 6.000000000000, 14*0.0D+00/ TiO - DATA Q_TiO/ 61023 - 1 1.50826432D+00, 1.54449645D+00, 1.60526951D+00, 1.69985773D+00, TiO - 2 1.82926312D+00, 2.00460484D+00, 2.19905974D+00, 2.49315426D+00, TiO - 3 2.76082755D+00, 3.00164062D+00, 3.26218295D+00, 3.55782121D+00, TiO - 4 3.76475411D+00, 3.98790706D+00, 4.40602201D+00, 4.59100464D+00, TiO - 5 4.79215640D+00, 5.04678872D+00, 5.36683502D+00, 5.64607358D+00, TiO - 6 5.97434017D+00, 6.31952864D+00, 6.77510589D+00, 7.22110337D+00, TiO - 7 7.64997276D+00, 7.99091437D+00, 8.49840844D+00, 8.69612840D+00, TiO - 8 8.88454298D+00, 9.19400766D+00, 9.46707108D+00, 9.55886716D+00, TiO - 9 9.61758064D+00, 14*0.0D+00, 10.613 / TiO - DATA TQ_VO/ 61023 - 1 1.000000000000, 1.119974880812, 1.304424801686, 1.973124872821, VO - 2 2.278599979348, 2.454649979325, 2.728274832259, 2.904499822290, VO - 3 3.080625069869, 3.260900074100, 3.429975288063, 3.549900175238, VO - 4 3.658375109363, 3.744549958298, 3.832425445452, 3.972774903672, VO - 5 4.098625093731, 4.251774699096, 4.380225084435, 4.464725106221, VO - 6 4.552174828566, 4.725825247081, 5.025349698454, 5.173199811995, VO - 7 5.327325307197, 5.597549870952, 5.830174971544, 5.934450295180, VO - 8 6.000000000000, 18*0.0D+00/ VO - DATA Q_VO/ 61023 - 1 1.71791219D+00, 1.83513044D+00, 2.01659074D+00, 2.68093746D+00, VO - 2 2.98613884D+00, 3.16467052D+00, 3.46629423D+00, 3.69184360D+00, VO - 3 3.94713121D+00, 4.23715257D+00, 4.53242169D+00, 4.75699832D+00, VO - 4 4.97601479D+00, 5.16487016D+00, 5.37350259D+00, 5.73995321D+00, VO - 5 6.09516402D+00, 6.53961960D+00, 6.90072174D+00, 7.12363917D+00, VO - 6 7.33825082D+00, 7.71212999D+00, 8.21778186D+00, 8.42364271D+00, VO - 7 8.62027006D+00, 8.93828403D+00, 9.19565519D+00, 9.30778752D+00, VO - 8 9.37748508D+00, 18*0.0D+00, 12.501 / VO - DATA TQ_CrO/ 61023 - 1 1.000000000000, 1.062875016278, 1.160199847007, 1.424425167635, CrO - 2 1.978124960474, 2.144400321411, 2.303700032473, 2.630175075709, CrO - 3 2.767324946974, 2.907850196423, 3.380899963120, 3.567900038744, CrO - 4 3.744349993828, 3.842149782459, 3.941299880025, 4.094250093836, CrO - 5 4.170824945718, 4.254500023544, 4.426025013043, 4.600325344296, CrO - 6 4.922124713222, 5.252949667100, 5.566774963705, 5.876049821357, CrO - 7 6.000000000000, 22*0.0D+00/ CrO - DATA Q_CrO/ 61023 - 1 2.16236175D+00, 2.21954702D+00, 2.30951712D+00, 2.56033529D+00, CrO - 2 3.10243728D+00, 3.26732464D+00, 3.42641673D+00, 3.77382521D+00, CrO - 3 3.94099638D+00, 4.13088008D+00, 4.90139050D+00, 5.25226930D+00, CrO - 4 5.61311824D+00, 5.83248156D+00, 6.07031783D+00, 6.45316872D+00, CrO - 5 6.64240443D+00, 6.84126538D+00, 7.21305020D+00, 7.53928045D+00, CrO - 6 8.03412313D+00, 8.45297174D+00, 8.80723558D+00, 9.13611272D+00, CrO - 7 9.26476587D+00, 22*0.0D+00, 8.869 / CrO - DATA TQ_MnO/ 61023 - 1 1.000000000000, 1.127425049714, 1.337650091259, 1.930249830940, MnO - 2 2.101150194145, 2.269000246388, 2.600200340447, 2.739199905062, MnO - 3 2.884875193533, 3.082375419637, 3.390700234584, 3.600450307489, MnO - 4 3.801724897433, 3.905374816423, 4.012474822946, 4.150899811571, MnO - 5 4.311200207368, 4.476750087107, 4.644500338225, 4.958425315569, MnO - 6 5.121450204746, 5.284574913464, 5.580174976159, 5.854624590672, MnO - 7 6.000000000000, 22*0.0D+00/ MnO - DATA Q_MnO/ 61023 - 1 1.99075121D+00, 2.11586383D+00, 2.32348964D+00, 2.91298603D+00, MnO - 2 3.08357361D+00, 3.25186200D+00, 3.60435916D+00, 3.77347681D+00, MnO - 3 3.97006766D+00, 4.26822535D+00, 4.79394837D+00, 5.18375094D+00, MnO - 4 5.58576480D+00, 5.80968675D+00, 6.05456374D+00, 6.38213512D+00, MnO - 5 6.75198449D+00, 7.09959294D+00, 7.40905691D+00, 7.89160283D+00, MnO - 6 8.10698280D+00, 8.30673692D+00, 8.64257713D+00, 8.93656318D+00, MnO - 7 9.08827306D+00, 22*0.0D+00, 9.607 / MnO - DATA TQ_FeO/ 61023 - 1 1.000000000000, 1.061174979118, 1.156449964426, 1.407074850158, FeO - 2 1.687899997409, 2.083475300929, 2.220600150010, 2.355774702899, FeO - 3 2.674175007809, 2.818724917452, 2.989699815791, 3.151624967747, FeO - 4 3.295749953535, 3.580825105332, 3.755325058794, 3.921799783741, FeO - 5 4.041149766931, 4.151174868279, 4.323899982989, 4.454899941391, FeO - 6 4.591549897115, 4.721450025086, 5.004550007991, 5.291124761899, FeO - 7 5.737300162847, 5.896050277901, 6.000000000000, 20*0.0D+00/ FeO - DATA Q_FeO/ 61023 - 1 2.21884174D+00, 2.27091586D+00, 2.35426135D+00, 2.58334537D+00, FeO - 2 2.85089872D+00, 3.23769581D+00, 3.37331381D+00, 3.50818532D+00, FeO - 3 3.84757294D+00, 4.02441535D+00, 4.25935436D+00, 4.50925035D+00, FeO - 4 4.75460973D+00, 5.29734058D+00, 5.65856013D+00, 6.02189631D+00, FeO - 5 6.29526032D+00, 6.55568841D+00, 6.96862794D+00, 7.27017975D+00, FeO - 6 7.56211443D+00, 7.81427972D+00, 8.28671262D+00, 8.68887733D+00, FeO - 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00, FeO - 8 12.314 / FeO - DATA TQ_NiO/ 61023 - 1 1.000000000000, 1.121474925727, 1.313100007342, 1.831974978303, NiO - 2 1.999599991248, 2.150774790145, 2.405699872974, 2.555925148626, NiO - 3 2.704375037668, 2.836249822176, 3.126949673514, 3.314099742413, NiO - 4 3.417749602232, 3.519425334145, 3.661750223716, 3.789525056993, NiO - 5 3.901599956076, 4.009825200652, 4.151474930143, 4.314574644618, NiO - 6 4.513525030118, 4.697575203680, 5.066474902202, 5.312924922762, NiO - 7 5.591674862704, 5.816900000324, 5.929625220338, 6.000000000000, NiO - 8 19*0.0D+00/ NiO - DATA Q_NiO/ 61023 - 1 1.15859676D+00, 1.27755048D+00, 1.46639216D+00, 1.98177420D+00, NiO - 2 2.14897473D+00, 2.30062145D+00, 2.56802269D+00, 2.74327820D+00, NiO - 3 2.93596388D+00, 3.12449416D+00, 3.59096667D+00, 3.91964233D+00, NiO - 4 4.10888949D+00, 4.29969015D+00, 4.57910467D+00, 4.84866979D+00, NiO - 5 5.10285571D+00, 5.36175129D+00, 5.71026632D+00, 6.10544162D+00, NiO - 6 6.55091631D+00, 6.91332002D+00, 7.50644201D+00, 7.83269821D+00, NiO - 7 8.16275634D+00, 8.41150441D+00, 8.53220486D+00, 8.60661748D+00, NiO - 8 19*0.0D+00, 8.154 / NiO - DATA TQ_CuO/ 61023 - 1 1.000000000000, 1.098924889561, 1.254300106443, 1.660099835501, CuO - 2 1.875024983839, 2.018675180421, 2.165049932030, 2.371625228834, CuO - 3 2.571825091436, 2.887374841600, 3.183350066954, 3.442375104924, CuO - 4 3.679925280904, 3.802599788038, 3.919750047104, 4.101475141820, CuO - 5 4.240299856738, 4.390100340460, 4.527800103925, 4.898374879723, CuO - 6 5.062275028147, 5.227674949467, 5.551000013373, 5.773849808709, CuO - 7 5.914874975035, 6.000000000000, 21*0.0D+00/ CuO - DATA Q_CuO/ 61023 - 1 1.83498702D+00, 1.92651544D+00, 2.07317060D+00, 2.46673011D+00, CuO - 2 2.68065764D+00, 2.83038702D+00, 2.99480308D+00, 3.25491908D+00, CuO - 3 3.54111673D+00, 4.05567507D+00, 4.59505677D+00, 5.10350061D+00, CuO - 4 5.60827444D+00, 5.89321565D+00, 6.18304140D+00, 6.64837626D+00, CuO - 5 6.98995620D+00, 7.32269787D+00, 7.58935406D+00, 8.15529119D+00, CuO - 6 8.36294101D+00, 8.55945384D+00, 8.92137904D+00, 9.15995388D+00, CuO - 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00, 5.496 / CuO - DATA TQ_GaO/ 61023 - 1 1.000000000000, 1.122499956619, 1.319000142919, 1.915299969999, GaO - 2 2.059625348884, 2.214199978972, 2.354274656973, 2.573000153017, GaO - 3 2.716624891849, 2.866925170565, 3.287050279910, 3.485924848219, GaO - 4 3.704050082394, 3.835774916593, 3.997850361075, 4.111399963182, GaO - 5 4.409799888661, 4.576975215161, 4.697325179030, 4.816224854656, GaO - 6 4.945774871576, 5.071600035725, 5.300200143337, 5.412025289344, GaO - 7 5.532200197889, 5.771275229158, 6.000000000000, 20*0.0D+00/ GaO - DATA Q_GaO/ 61023 - 1 1.52143640D+00, 1.64174596D+00, 1.83580737D+00, 2.42899288D+00, GaO - 2 2.57308493D+00, 2.72802566D+00, 2.87102950D+00, 3.11076567D+00, GaO - 3 3.28784099D+00, 3.49415083D+00, 4.17704924D+00, 4.54351875D+00, GaO - 4 4.97375056D+00, 5.25005864D+00, 5.60453650D+00, 5.85724058D+00, GaO - 5 6.51754464D+00, 6.87717845D+00, 7.12304241D+00, 7.34711872D+00, GaO - 6 7.56393288D+00, 7.74658410D+00, 8.02433723D+00, 8.14515450D+00, GaO - 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00, GaO - 8 20.454 / GaO - DATA TQ_GeO/ 61023 - 1 1.000000000000, 1.143699952420, 1.370399892840, 2.008899997957, GeO - 2 2.191024809147, 2.352424971616, 2.608449916278, 2.762499797697, GeO - 3 2.976375153281, 3.183100011447, 3.399374725739, 3.585349985315, GeO - 4 3.680350238112, 3.771150261175, 3.938774805213, 3.998250293899, GeO - 5 4.057149939647, 4.225550283860, 4.299375067492, 4.378524805994, GeO - 6 4.468349926326, 4.559450292231, 4.752199641784, 4.873975183042, GeO - 7 5.021300240322, 5.165499874991, 5.315074588878, 5.592574736407, GeO - 8 5.845300224223, 5.939249705183, 6.000000000000, 16*0.0D+00/ GeO - DATA Q_GeO/ 61023 - 1 1.16714214D+00, 1.30799445D+00, 1.53175241D+00, 2.16703477D+00, GeO - 2 2.34893647D+00, 2.51101923D+00, 2.78015210D+00, 2.96084425D+00, GeO - 3 3.24763920D+00, 3.56573056D+00, 3.93498477D+00, 4.27669405D+00, GeO - 4 4.46028976D+00, 4.64559276D+00, 5.04726998D+00, 5.22140309D+00, GeO - 5 5.41260363D+00, 6.02177650D+00, 6.29007607D+00, 6.56325134D+00, GeO - 6 6.84878264D+00, 7.10981496D+00, 7.57523335D+00, 7.81944722D+00, GeO - 7 8.07658642D+00, 8.29811340D+00, 8.50534412D+00, 8.85010348D+00, GeO - 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00, GeO - 9 14.113 / GeO - DATA TQ_AsO/ 61023 - 1 1.000000000000, 1.064050038490, 1.163374932288, 1.436949996087, AsO - 2 1.973174873669, 2.144975436765, 2.314949579249, 2.419925075656, AsO - 3 2.567325076241, 2.683024995217, 2.790449899823, 2.893975241593, AsO - 4 3.192450097291, 3.340575066123, 3.487950098589, 3.620800070728, AsO - 5 3.757224753873, 3.857074989154, 3.972374865215, 4.056650025353, AsO - 6 4.145900302552, 4.279199873801, 4.347524862251, 4.421774771800, AsO - 7 4.500025005960, 4.580475029320, 4.743325160498, 4.887424818941, AsO - 8 5.036375150544, 5.184575321526, 5.323375086974, 5.592124784955, AsO - 9 5.823225096647, 5.931675026842, 6.000000000000, 12*0.0D+00/ AsO - DATA Q_AsO/ 61023 - 1 1.49887475D+00, 1.55749271D+00, 1.64981158D+00, 1.91059961D+00, AsO - 2 2.43651299D+00, 2.60700817D+00, 2.77699807D+00, 2.88464472D+00, AsO - 3 3.04636152D+00, 3.18917240D+00, 3.33869052D+00, 3.49899018D+00, AsO - 4 4.03147551D+00, 4.31980247D+00, 4.61522717D+00, 4.88723768D+00, AsO - 5 5.17378077D+00, 5.39326623D+00, 5.67025985D+00, 5.89903666D+00, AsO - 6 6.16886469D+00, 6.60342962D+00, 6.82553449D+00, 7.05700414D+00, AsO - 7 7.28510958D+00, 7.50057988D+00, 7.87935515D+00, 8.16021258D+00, AsO - 8 8.41050099D+00, 8.63076737D+00, 8.81883915D+00, 9.15033126D+00, AsO - 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00, AsO - A 8.324 / AsO - DATA TQ_SeO/ 61023 - 1 1.000000000000, 1.153075167618, 1.435124936136, 1.635800107932, SeO - 2 1.854875001054, 1.999599991248, 2.212574619359, 2.382149765162, SeO - 3 2.705149964626, 2.843274893592, 2.989324878074, 3.216874826793, SeO - 4 3.501299770097, 3.673749911717, 3.863650007633, 3.982024965716, SeO - 5 4.096450016033, 4.270475373588, 4.410324923022, 4.575524906417, SeO - 6 4.725325334147, 5.028150040370, 5.170275017626, 5.318474945885, SeO - 7 5.591999806552, 5.826300077864, 5.932699933881, 6.000000000000, SeO - 8 19*0.0D+00/ SeO - DATA Q_SeO/ 61023 - 1 1.66241815D+00, 1.81261808D+00, 2.09149940D+00, 2.29250047D+00, SeO - 2 2.52389074D+00, 2.69071100D+00, 2.95502304D+00, 3.17247331D+00, SeO - 3 3.60133921D+00, 3.80037394D+00, 4.02566031D+00, 4.40825538D+00, SeO - 4 4.94261539D+00, 5.30097485D+00, 5.73646231D+00, 6.03677568D+00, SeO - 5 6.34913895D+00, 6.84454928D+00, 7.22781296D+00, 7.63320532D+00, SeO - 6 7.94993117D+00, 8.46808762D+00, 8.67174637D+00, 8.86688509D+00, SeO - 7 9.19650231D+00, 9.45893409D+00, 9.57416208D+00, 9.64608825D+00, SeO - 8 19*0.0D+00, 7.384 / SeO - DATA TQ_BrO/ 61023 - 1 1.000000000000, 1.049200158335, 1.125975025699, 1.326824856618, BrO - 2 1.607475058280, 1.907024864432, 2.073949988533, 2.241825162778, BrO - 3 2.370850066254, 2.492000204621, 2.581350204831, 2.675775054909, BrO - 4 2.846649976844, 3.058700148696, 3.272949969922, 3.495224941672, BrO - 5 3.679200122857, 3.841474896136, 3.946975097653, 4.044124881259, BrO - 6 4.275399710433, 4.404224861168, 4.535574961974, 4.687774966163, BrO - 7 4.925875053433, 5.083225341508, 5.256749830114, 5.569924708531, BrO - 8 5.782275210194, 5.918024651680, 6.000000000000, 16*0.0D+00/ BrO - DATA Q_BrO/ 61023 - 1 1.84824797D+00, 1.89368612D+00, 1.96537038D+00, 2.15644783D+00, BrO - 2 2.42918022D+00, 2.72442723D+00, 2.89006966D+00, 3.05828667D+00, BrO - 3 3.19240696D+00, 3.32880139D+00, 3.44028109D+00, 3.57098493D+00, BrO - 4 3.84297127D+00, 4.23120978D+00, 4.65516275D+00, 5.11060223D+00, BrO - 5 5.49818350D+00, 5.85296225D+00, 6.09066792D+00, 6.31239024D+00, BrO - 6 6.82944067D+00, 7.09476422D+00, 7.34011526D+00, 7.59221604D+00, BrO - 7 7.93170203D+00, 8.13168740D+00, 8.33854840D+00, 8.68941909D+00, BrO - 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00, BrO - 9 16.127 / BrO - DATA TQ_RbO/ 61023 - 1 1.000000000000, 1.120899908398, 1.317400111553, 1.733900113336, RbO - 2 1.898125043653, 2.050975029915, 2.168799816535, 2.295125058569, RbO - 3 2.418374718770, 2.513925104493, 2.607850021684, 2.728249836232, RbO - 4 2.863674988537, 3.024999623800, 3.182499878231, 3.475100366638, RbO - 5 3.824649855140, 4.051224979063, 4.222974940696, 4.402775116838, RbO - 6 4.568224984237, 4.733724870086, 5.016125144346, 5.328875113589, RbO - 7 5.582175389997, 5.786275114771, 5.919374949160, 6.000000000000, RbO - 8 19*0.0D+00/ RbO - DATA Q_RbO/ 61023 - 1 1.51854618D+00, 1.63726175D+00, 1.83128810D+00, 2.24512937D+00, RbO - 2 2.40901477D+00, 2.56354422D+00, 2.68830418D+00, 2.83630253D+00, RbO - 3 3.00526110D+00, 3.15730999D+00, 3.32437728D+00, 3.55886107D+00, RbO - 4 3.83952086D+00, 4.18322053D+00, 4.51946578D+00, 5.13516733D+00, RbO - 5 5.85479913D+00, 6.31280386D+00, 6.64885173D+00, 6.97897682D+00, RbO - 6 7.25656954D+00, 7.50853333D+00, 7.88907382D+00, 8.26098314D+00, RbO - 7 8.53997555D+00, 8.75642891D+00, 8.89500245D+00, 8.97822167D+00, RbO - 8 19*0.0D+00, 16.299 / RbO - DATA TQ_SrO/ 61023 - 1 1.000000000000, 1.175200159617, 1.445650195999, 1.805049837136, SrO - 2 2.063399845540, 2.244624942686, 2.434500301083, 2.602349979310, SrO - 3 2.826050029422, 3.060375374008, 3.152300119066, 3.250374939716, SrO - 4 3.333675257432, 3.406675102875, 3.465874993564, 3.525124635545, SrO - 5 3.608024988503, 3.698350099257, 3.778849938620, 3.888600045493, SrO - 6 4.018775212632, 4.156199988386, 4.295824926713, 4.416149778705, SrO - 7 4.537550379249, 4.688099911527, 4.874175148390, 5.037250335973, SrO - 8 5.203575180484, 5.531875127258, 5.863350045807, 5.945049703590, SrO - 9 6.000000000000, 14*0.0D+00/ SrO - DATA Q_SrO/ 61023 - 1 1.32157763D+00, 1.49445164D+00, 1.76275009D+00, 2.12080217D+00, SrO - 2 2.37890130D+00, 2.56210609D+00, 2.76444288D+00, 2.96319056D+00, SrO - 3 3.26872290D+00, 3.63878186D+00, 3.79652534D+00, 3.97395988D+00, SrO - 4 4.13674383D+00, 4.29520624D+00, 4.43944191D+00, 4.60070831D+00, SrO - 5 4.85447946D+00, 5.15937295D+00, 5.44395225D+00, 5.83461468D+00, SrO - 6 6.28436141D+00, 6.72792107D+00, 7.13415827D+00, 7.44417453D+00, SrO - 7 7.72058285D+00, 8.01939970D+00, 8.33630424D+00, 8.57925193D+00, SrO - 8 8.80333645D+00, 9.20052715D+00, 9.56669561D+00, 9.65377534D+00, SrO - 9 9.71184139D+00, 14*0.0D+00, 9.179 / SrO - DATA TQ_YO/ 61023 - 1 1.000000000000, 1.109850136049, 1.280725102894, 1.876675027003, YO - 2 2.212724652554, 2.387549817258, 2.659050013991, 2.836524778186, YO - 3 3.022275093619, 3.253049699364, 3.462324656081, 3.558700136529, YO - 4 3.653225042205, 3.780424831625, 3.901024835173, 4.025124659755, YO - 5 4.140950178435, 4.308024991687, 4.427349795260, 4.506774822016, YO - 6 4.587624648911, 4.748000332861, 5.057399889960, 5.201875225972, YO - 7 5.354874554310, 5.619000058054, 5.868625118842, 6.000000000000, YO - 8 19*0.0D+00/ YO - DATA Q_YO/ 61023 - 1 1.56319691D+00, 1.67124235D+00, 1.84008332D+00, 2.43294781D+00, YO - 2 2.76876574D+00, 2.94613243D+00, 3.24539972D+00, 3.47236263D+00, YO - 3 3.74208703D+00, 4.11853392D+00, 4.49157641D+00, 4.67246919D+00, YO - 4 4.85707405D+00, 5.12308447D+00, 5.40365648D+00, 5.72768573D+00, YO - 5 6.05849824D+00, 6.55698734D+00, 6.90205649D+00, 7.11656281D+00, YO - 6 7.31853237D+00, 7.66654063D+00, 8.17249522D+00, 8.36149815D+00, YO - 7 8.54534774D+00, 8.84291624D+00, 9.11235730D+00, 9.25118465D+00, YO - 8 19*0.0D+00, 11.684 / YO - DATA TQ_ZrO/ 61023 - 1 1.000000000000, 1.124099990495, 1.315400075032, 1.908774806244, ZrO - 2 2.120349955672, 2.308850180822, 2.456525255694, 2.609749687899, ZrO - 3 2.736324926432, 2.815149626996, 2.884125036914, 3.051549931146, ZrO - 4 3.174150016198, 3.300250147205, 3.410399916723, 3.515350271721, ZrO - 5 3.729274673357, 3.822925146978, 3.918574793046, 4.076850195453, ZrO - 6 4.202550334914, 4.482950013017, 4.588674867519, 4.699824851988, ZrO - 7 4.803074897604, 4.904999731278, 5.119175024529, 5.241650124386, ZrO - 8 5.370549994880, 5.627799633246, 5.882474710127, 6.000000000000, ZrO - 9 15*0.0D+00/ ZrO - DATA Q_ZrO/ 61023 - 1 1.22604009D+00, 1.34795383D+00, 1.53690569D+00, 2.12717860D+00, ZrO - 2 2.33841030D+00, 2.52770689D+00, 2.68272045D+00, 2.87007714D+00, ZrO - 3 3.06772635D+00, 3.21579005D+00, 3.35987619D+00, 3.74737338D+00, ZrO - 4 4.04580398D+00, 4.35373246D+00, 4.62103579D+00, 4.87537386D+00, ZrO - 5 5.40850468D+00, 5.65674665D+00, 5.92315388D+00, 6.39034987D+00, ZrO - 6 6.77768738D+00, 7.63054385D+00, 7.91957237D+00, 8.19259620D+00, ZrO - 7 8.41696460D+00, 8.61295775D+00, 8.95917507D+00, 9.12885937D+00, ZrO - 8 9.29349592D+00, 9.59687308D+00, 9.87899171D+00, 1.00053875D+01, ZrO - 9 15*0.0D+00, 13.756 / ZrO - DATA TQ_NbO/ 61023 - 1 1.000000000000, 1.116524811664, 1.295350100229, 1.956624949588, NbO - 2 2.263950113417, 2.443824876086, 2.722174914428, 2.899899623623, NbO - 3 3.084200180300, 3.301599921149, 3.486149894708, 3.636299994888, NbO - 4 3.798174802593, 3.946775056276, 4.090775029021, 4.212774681484, NbO - 5 4.500724887478, 4.664150098845, 4.830124972281, 4.987800133621, NbO - 6 5.130200092495, 5.272799977344, 5.416224756787, 5.660174887688, NbO - 7 5.904474822908, 6.000000000000, 21*0.0D+00/ NbO - DATA Q_NbO/ 61023 - 1 1.81854594D+00, 1.93295230D+00, 2.10945903D+00, 2.76722397D+00, NbO - 2 3.07431224D+00, 3.25660861D+00, 3.56341833D+00, 3.79120886D+00, NbO - 3 4.05924830D+00, 4.41308285D+00, 4.73972127D+00, 5.02288379D+00, NbO - 4 5.35440129D+00, 5.69524699D+00, 6.06319147D+00, 6.39800093D+00, NbO - 5 7.20266672D+00, 7.61608629D+00, 7.97741156D+00, 8.26548398D+00, NbO - 6 8.48748057D+00, 8.68339156D+00, 8.86272996D+00, 9.14471825D+00, NbO - 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00, 19.416 / NbO - DATA TQ_InO/ 61023 - 1 1.000000000000, 1.118999862801, 1.310899968895, 1.881275162646, InO - 2 2.027875097271, 2.181700021223, 2.318674919861, 2.539150105126, InO - 3 2.686025241491, 2.836774738196, 3.390100340117, 3.627724621950, InO - 4 3.851475120853, 3.963474822344, 4.070074728295, 4.240449888664, InO - 5 4.377749639875, 4.537300343164, 4.686850122042, 5.006274897917, InO - 6 5.315074588878, 5.594075061260, 5.839925120518, 5.937350019404, InO - 7 6.000000000000, 22*0.0D+00/ InO - DATA Q_InO/ 61023 - 1 1.51657272D+00, 1.63340801D+00, 1.82285823D+00, 2.39001497D+00, InO - 2 2.53631193D+00, 2.69045247D+00, 2.83025800D+00, 3.07190404D+00, InO - 3 3.25329239D+00, 3.46073048D+00, 4.38310858D+00, 4.83259042D+00, InO - 4 5.28413793D+00, 5.52678753D+00, 5.76919187D+00, 6.16732533D+00, InO - 5 6.47916014D+00, 6.81354226D+00, 7.09393419D+00, 7.59779046D+00, InO - 6 8.00006714D+00, 8.32330803D+00, 8.59070532D+00, 8.69385203D+00, InO - 7 8.75956438D+00, 22*0.0D+00, 9.542 / InO - DATA TQ_SnO/ 61023 - 1 1.000000000000, 1.140924893645, 1.365224787607, 1.947000223017, SnO - 2 2.119949889450, 2.275374705483, 2.523624847403, 2.675550092205, SnO - 3 2.867575276120, 3.042974664916, 3.296924756699, 3.525424701948, SnO - 4 3.629775072579, 3.733899847429, 3.821850080063, 3.942075045418, SnO - 5 4.027175085253, 4.115824947220, 4.250924852798, 4.320349778475, SnO - 6 4.397475033109, 4.482275041594, 4.569349795558, 4.748425262609, SnO - 7 4.875224966635, 5.030149775230, 5.172274706810, 5.318849885416, SnO - 8 5.590500065716, 5.822975137035, 5.931550047183, 6.000000000000, SnO - 9 15*0.0D+00/ SnO - DATA Q_SnO/ 61023 - 1 1.29962482D+00, 1.43850161D+00, 1.66065522D+00, 2.24016151D+00, SnO - 2 2.41295663D+00, 2.56914445D+00, 2.83020426D+00, 3.00800775D+00, SnO - 3 3.26267213D+00, 3.52599349D+00, 3.95220733D+00, 4.37153161D+00, SnO - 4 4.57284716D+00, 4.78146245D+00, 4.96762957D+00, 5.24941039D+00, SnO - 5 5.47719210D+00, 5.74128591D+00, 6.17457760D+00, 6.39692922D+00, SnO - 6 6.63414212D+00, 6.87765679D+00, 7.10625886D+00, 7.51030402D+00, SnO - 7 7.75099853D+00, 8.00719768D+00, 8.21578360D+00, 8.41237472D+00, SnO - 8 8.74414910D+00, 9.00683297D+00, 9.12514866D+00, 9.19866560D+00, SnO - 9 15*0.0D+00, 19.395 / SnO - DATA TQ_SbO/ 61023 - 1 1.000000000000, 1.056024849923, 1.143374944274, 1.371299919764, SbO - 2 1.961750088945, 2.194399811038, 2.394450335718, 2.673399842886, SbO - 3 2.831575264522, 2.961749750815, 3.070149725981, 3.175975024655, SbO - 4 3.315124609031, 3.491400071414, 3.591324937677, 3.689774637038, SbO - 5 3.903574969549, 3.993775096362, 4.087649654678, 4.223600074823, SbO - 6 4.296124875182, 4.370825051516, 4.460324995180, 4.544424966352, SbO - 7 4.695624825689, 5.004975095016, 5.155224792661, 5.306075126996, SbO - 8 5.586799738107, 5.818349985407, 5.930225262800, 6.000000000000, SbO - 9 15*0.0D+00/ SbO - DATA Q_SbO/ 61023 - 1 1.62006018D+00, 1.67252941D+00, 1.75516730D+00, 1.97443737D+00, SbO - 2 2.55560736D+00, 2.78725380D+00, 2.99051563D+00, 3.30449315D+00, SbO - 3 3.51427715D+00, 3.71114132D+00, 3.89389151D+00, 4.08843055D+00, SbO - 4 4.36450203D+00, 4.73650674D+00, 4.95434724D+00, 5.17377469D+00, SbO - 5 5.68799407D+00, 5.93434965D+00, 6.21198492D+00, 6.63473218D+00, SbO - 6 6.85860712D+00, 7.08101615D+00, 7.33146369D+00, 7.54805091D+00, SbO - 7 7.89046471D+00, 8.43789652D+00, 8.65495213D+00, 8.85402743D+00, SbO - 8 9.19280154D+00, 9.45272629D+00, 9.57415098D+00, 9.64883755D+00, SbO - 9 15*0.0D+00, 16.199 / SbO - DATA TQ_TeO/ 61023 - 1 1.000000000000, 1.110450151481, 1.288349921747, 1.863600004460, TeO - 2 2.001474753319, 2.145800309858, 2.313199888697, 2.485049684436, TeO - 3 2.606974970463, 2.724625287302, 3.057074950915, 3.219325112152, TeO - 4 3.385650110185, 3.537775323636, 3.667049626278, 3.782675237709, TeO - 5 3.909249971656, 4.010700121106, 4.118675093242, 4.263024915017, TeO - 6 4.339925119786, 4.422974754073, 4.555075292901, 4.685975269647, TeO - 7 4.868375168683, 5.056225098373, 5.198725026814, 5.342574740666, TeO - 8 5.607600075460, 5.850300315180, 5.941749950653, 6.000000000000, TeO - 9 15*0.0D+00/ TeO - DATA Q_TeO/ 61023 - 1 1.30014592D+00, 1.40893804D+00, 1.58491918D+00, 2.15744847D+00, TeO - 2 2.29511390D+00, 2.43978233D+00, 2.61204428D+00, 2.80652007D+00, TeO - 3 2.96475176D+00, 3.13675448D+00, 3.70823765D+00, 4.01624810D+00, TeO - 4 4.34305139D+00, 4.64959492D+00, 4.91612798D+00, 5.16155862D+00, TeO - 5 5.44429654D+00, 5.68763275D+00, 5.96480140D+00, 6.35179331D+00, TeO - 6 6.55581439D+00, 6.76762164D+00, 7.07743947D+00, 7.34682698D+00, TeO - 7 7.66375547D+00, 7.93554985D+00, 8.11776741D+00, 8.28928072D+00, TeO - 8 8.58759791D+00, 8.84959402D+00, 8.94642967D+00, 9.00767001D+00, TeO - 9 15*0.0D+00, 9.928 / TeO - DATA TQ_IO/ 61023 - 1 1.000000000000, 1.062875016278, 1.160149845637, 1.437100001014, IO - 2 1.965550153444, 2.127824626307, 2.289300067703, 2.510600142168, IO - 3 2.814724641276, 2.974400255514, 3.115074801571, 3.333375305431, IO - 4 3.490249812887, 3.661725218450, 3.823475053928, 3.928700043019, IO - 5 4.025874815425, 4.176299978844, 4.290924786646, 4.422224698563, IO - 6 4.544575000703, 4.913275249244, 5.073100129949, 5.249600059172, IO - 7 5.529724768748, 5.783525091772, 5.917349561062, 6.000000000000, IO - 8 19*0.0D+00/ IO - DATA Q_IO/ 61023 - 1 1.94207528D+00, 2.00118868D+00, 2.09361067D+00, 2.36143405D+00, IO - 2 2.88277557D+00, 3.04448790D+00, 3.20814461D+00, 3.44878434D+00, IO - 3 3.84713911D+00, 4.10199599D+00, 4.35794899D+00, 4.80550985D+00, IO - 4 5.14986504D+00, 5.53640337D+00, 5.91232953D+00, 6.16646688D+00, IO - 5 6.40750030D+00, 6.78174362D+00, 7.05426019D+00, 7.33995937D+00, IO - 6 7.57614234D+00, 8.14125851D+00, 8.34355007D+00, 8.55227334D+00, IO - 7 8.86518448D+00, 9.13678841D+00, 9.27696363D+00, 9.36274972D+00, IO - 8 19*0.0D+00, 19.717 / IO - DATA TQ_BaO/ 61023 - 1 1.000000000000, 1.134950233312, 1.350049916685, 1.890899884725, BaO - 2 2.054125112524, 2.202875290726, 2.434425285249, 2.586124852295, BaO - 3 2.814874616134, 3.047249700524, 3.242700266415, 3.408075177230, BaO - 4 3.493200200140, 3.569449778786, 3.671699770386, 3.748225291294, BaO - 5 3.813024918065, 3.870850068807, 3.964650086241, 4.040874815926, BaO - 6 4.120675015798, 4.204000092852, 4.303650021283, 4.404399830311, BaO - 7 4.613075107078, 4.767374943997, 4.922899739602, 5.089199982160, BaO - 8 5.244499966417, 5.556575031850, 5.851900063779, 5.941374871477, BaO - 9 6.000000000000, 14*0.0D+00/ BaO - DATA Q_BaO/ 61023 - 1 1.35449403D+00, 1.48771064D+00, 1.70096195D+00, 2.23983938D+00, BaO - 2 2.40295382D+00, 2.55260249D+00, 2.79618146D+00, 2.97298043D+00, BaO - 3 3.27888468D+00, 3.63919274D+00, 3.97438045D+00, 4.27635179D+00, BaO - 4 4.43902499D+00, 4.59240691D+00, 4.82140540D+00, 5.02256502D+00, BaO - 5 5.21850605D+00, 5.41235599D+00, 5.75324519D+00, 6.03951745D+00, BaO - 6 6.33438219D+00, 6.62731649D+00, 6.94976648D+00, 7.24153130D+00, BaO - 7 7.74238236D+00, 8.03975694D+00, 8.29503661D+00, 8.53430693D+00, BaO - 8 8.73681951D+00, 9.10684364D+00, 9.43082403D+00, 9.52594827D+00, BaO - 9 9.58771970D+00, 14*0.0D+00, 30.656 / BaO - DATA TQ_LaO/ 61023 - 1 1.000000000000, 1.196900221673, 1.556324849603, 2.098149989687, LaO - 2 2.228424796292, 2.350725264314, 2.657525259744, 2.881599844319, LaO - 3 3.132274749699, 3.235999867532, 3.334650101436, 3.556200108644, LaO - 4 3.692425116976, 3.831250194112, 4.003574798731, 4.210000041921, LaO - 5 4.322175145457, 4.475400304656, 4.615249827125, 4.765925185033, LaO - 6 4.931650033810, 5.089950147128, 5.232049970031, 5.375074995679, LaO - 7 5.628699827512, 5.857999989548, 5.944624755317, 6.000000000000, LaO - 8 19*0.0D+00/ LaO - DATA Q_LaO/ 61023 - 1 1.60397491D+00, 1.79820314D+00, 2.15502754D+00, 2.69555480D+00, LaO - 2 2.82614469D+00, 2.95040334D+00, 3.29005848D+00, 3.58634465D+00, LaO - 3 3.97308143D+00, 4.14879716D+00, 4.32531880D+00, 4.77171906D+00, LaO - 4 5.09543776D+00, 5.46703839D+00, 5.97210918D+00, 6.61175348D+00, LaO - 5 6.96435574D+00, 7.42987631D+00, 7.81501327D+00, 8.17257951D+00, LaO - 6 8.49862031D+00, 8.75741112D+00, 8.95930940D+00, 9.14391193D+00, LaO - 7 9.44506986D+00, 9.70101599D+00, 9.79505722D+00, 9.85456637D+00, LaO - 8 19*0.0D+00, 10.751 / LaO - DATA TQ_TbO/ 61023 - 1 1.000000000000, 1.132150162992, 1.350699931737, 1.962925108877, TbO - 2 2.116024974963, 2.270475373283, 2.593049858007, 2.721949952390, TbO - 3 2.859049810858, 3.052724825106, 3.292124609370, 3.515400263628, TbO - 4 3.811025242561, 4.084975051258, 4.212749675952, 4.341349925744, TbO - 5 4.555600201533, 4.760275177266, 4.920949910812, 5.072850171506, TbO - 6 5.404099878374, 5.645375387468, 5.826075031483, 5.933800160983, TbO - 7 6.000000000000, 22*0.0D+00/ TbO - DATA Q_TbO/ 61023 - 1 1.30160000D+00, 1.43181548D+00, 1.64821633D+00, 2.25796209D+00, TbO - 2 2.41087243D+00, 2.56585496D+00, 2.90904380D+00, 3.06471024D+00, TbO - 3 3.24696895D+00, 3.53397875D+00, 3.92927013D+00, 4.32721529D+00, TbO - 4 4.88140657D+00, 5.41109710D+00, 5.66106455D+00, 5.91269005D+00, TbO - 5 6.32272115D+00, 6.68723596D+00, 6.94730187D+00, 7.17205216D+00, TbO - 6 7.60512496D+00, 7.88698899D+00, 8.08677222D+00, 8.20271504D+00, TbO - 7 8.27306291D+00, 22*0.0D+00, 0.000 / TbO - DATA TQ_LuO/ 61023 - 1 1.000000000000, 1.107425059416, 1.275200087762, 1.854474990562, LuO - 2 2.203550172218, 2.378649831820, 2.651699980281, 2.834700073917, LuO - 3 3.029424841272, 3.271200261443, 3.474425256861, 3.579200062902, LuO - 4 3.675425114734, 3.814524666673, 3.900924814147, 3.993875079077, LuO - 5 4.087024702870, 4.229024694850, 4.302749833245, 4.378674838146, LuO - 6 4.477749925220, 4.572125137831, 4.746700243620, 5.045874926332, LuO - 7 5.188974762233, 5.341699858211, 5.611124900561, 5.863575006577, LuO - 8 5.946324976147, 6.000000000000, 17*0.0D+00/ LuO - DATA Q_LuO/ 61023 - 1 1.59752120D+00, 1.70331396D+00, 1.86923009D+00, 2.44565699D+00, LuO - 2 2.79449814D+00, 2.97216325D+00, 3.27339953D+00, 3.50829339D+00, LuO - 3 3.79326105D+00, 4.19174028D+00, 4.55682694D+00, 4.75438511D+00, LuO - 4 4.94299572D+00, 5.23722982D+00, 5.44119345D+00, 5.68440515D+00, LuO - 5 5.95163939D+00, 6.38403203D+00, 6.60813228D+00, 6.83143477D+00, LuO - 6 7.10538256D+00, 7.34429661D+00, 7.72712982D+00, 8.23397836D+00, LuO - 7 8.43168951D+00, 8.62438047D+00, 8.93756728D+00, 9.21370588D+00, LuO - 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00, 13.320 / LuO - DATA TQ_HfO/ 61023 - 1 1.000000000000, 1.143824955553, 1.371799934722, 1.985450141604, HfO - 2 2.175350121121, 2.342624752149, 2.605599675276, 2.761449980689, HfO - 3 2.987800131358, 3.200124826127, 3.384600139262, 3.549650121982, HfO - 4 3.677799817664, 3.811525162388, 3.872975330036, 3.936850126895, HfO - 5 4.027850094284, 4.117425274775, 4.281950161979, 4.443849876051, HfO - 6 4.529199865836, 4.616925182783, 4.711124859459, 4.806874989492, HfO - 7 5.078400187581, 5.226550130125, 5.382874776799, 5.620449989038, HfO - 8 5.871075113234, 5.948800013936, 6.000000000000, 16*0.0D+00/ HfO - DATA Q_HfO/ 61023 - 1 1.26384594D+00, 1.40540283D+00, 1.63102646D+00, 2.24216487D+00, HfO - 2 2.43186279D+00, 2.59977746D+00, 2.87603979D+00, 3.05902642D+00, HfO - 3 3.36421014D+00, 3.69353182D+00, 4.00803076D+00, 4.30841234D+00, HfO - 4 4.55799433D+00, 4.84972800D+00, 5.00127966D+00, 5.17336725D+00, HfO - 5 5.44431537D+00, 5.73577448D+00, 6.30493769D+00, 6.85717575D+00, HfO - 6 7.12732419D+00, 7.38305615D+00, 7.63042527D+00, 7.85311623D+00, HfO - 7 8.35195816D+00, 8.56575829D+00, 8.76615061D+00, 9.04434676D+00, HfO - 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00, HfO - 9 16.679 / HfO - DATA TQ_TaO/ 61023 - 1 1.000000000000, 1.062800014861, 1.160724861385, 1.414799946188, TaO - 2 1.708374998990, 2.150999838896, 2.275624759458, 2.402400122827, TaO - 3 2.599375243527, 2.757649715029, 3.132174765997, 3.459400139347, TaO - 4 3.702675304895, 3.789525056993, 3.889825317662, 4.010200205095, TaO - 5 4.144325308333, 4.427674808290, 4.601250180046, 4.788150273476, TaO - 6 4.985124667081, 5.198974984351, 5.409749883318, 5.639525248053, TaO - 7 5.873700203069, 6.000000000000, 21*0.0D+00/ TaO - DATA Q_TaO/ 61023 - 1 1.89756398D+00, 1.95272007D+00, 2.04067420D+00, 2.27715073D+00, TaO - 2 2.55977540D+00, 2.99519858D+00, 3.11900286D+00, 3.24616869D+00, TaO - 3 3.45209206D+00, 3.63404378D+00, 4.16529482D+00, 4.77986290D+00, TaO - 4 5.33600654D+00, 5.56115317D+00, 5.84113545D+00, 6.20286806D+00, TaO - 5 6.62881452D+00, 7.53605766D+00, 8.04112669D+00, 8.50360310D+00, TaO - 6 8.89352503D+00, 9.22638099D+00, 9.49863233D+00, 9.76567253D+00, TaO - 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00, 9.650 / TaO - DATA TQ_WO/ 61023 - 1 1.000000000000, 1.130825137554, 1.340000164213, 1.987350171967, WO - 2 2.159824888899, 2.341749857247, 2.491925188788, 2.725700248716, WO - 3 2.881699828014, 3.043499775500, 3.346824981165, 3.534549933619, WO - 4 3.648224901676, 3.750974827457, 3.996925296752, 4.114299897378, WO - 5 4.222924929966, 4.390100340460, 4.526724993203, 4.692175055144, WO - 6 4.848550061881, 5.017224956454, 5.367525288744, 5.605549676005, WO - 7 5.807824962897, 5.926949863040, 6.000000000000, 20*0.0D+00/ WO - DATA Q_WO/ 61023 - 1 1.24511493D+00, 1.37374938D+00, 1.58054495D+00, 2.22491927D+00, WO - 2 2.39712262D+00, 2.57927384D+00, 2.73219945D+00, 2.98843946D+00, WO - 3 3.18243095D+00, 3.40778781D+00, 3.89129480D+00, 4.22159117D+00, WO - 4 4.43052319D+00, 4.62528296D+00, 5.12483445D+00, 5.38617760D+00, WO - 5 5.64084951D+00, 6.04404450D+00, 6.36706554D+00, 6.73168242D+00, WO - 6 7.04094292D+00, 7.33597354D+00, 7.84803824D+00, 8.14465862D+00, WO - 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00, WO - 8 15.735 / WO - DATA TQ_PtO/ 61023 - 1 1.000000000000, 1.120149885794, 1.312599991451, 1.895974998935, PtO - 2 2.073300091809, 2.243550123807, 2.397550022419, 2.633374894933, PtO - 3 2.797149716392, 2.963999949503, 3.232200000543, 3.437999922602, PtO - 4 3.545874926464, 3.647050092983, 3.858274949914, 3.958700268630, PtO - 5 4.062874950219, 4.202300300192, 4.279024903414, 4.358099961958, PtO - 6 4.446725052741, 4.530699884684, 4.687674982974, 5.016650054670, PtO - 7 5.163450213391, 5.318199990230, 5.592724768892, 5.826625144858, PtO - 8 5.933475093885, 6.000000000000, 17*0.0D+00/ PtO - DATA Q_PtO/ 61023 - 1 1.26924335D+00, 1.38747399D+00, 1.57777526D+00, 2.15836720D+00, PtO - 2 2.33542056D+00, 2.50594762D+00, 2.66292638D+00, 2.92248616D+00, PtO - 3 3.12827057D+00, 3.36451217D+00, 3.79690598D+00, 4.16490045D+00, PtO - 4 4.36872970D+00, 4.56778428D+00, 5.02512362D+00, 5.27387005D+00, PtO - 5 5.55478790D+00, 5.95047369D+00, 6.16687809D+00, 6.38204061D+00, PtO - 6 6.60880559D+00, 6.80668651D+00, 7.12954362D+00, 7.64293619D+00, PtO - 7 7.82844636D+00, 8.01039644D+00, 8.31607621D+00, 8.56710622D+00, PtO - 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00, 10.768 / PtO - DATA TQ_PbO/ 61023 - 1 1.000000000000, 1.138274831737, 1.359375126565, 1.906274997287, PbO - 2 2.076500131521, 2.230349624067, 2.467224762110, 2.622425399149, PbO - 3 2.856824936176, 3.084400149204, 3.251774706536, 3.425400137124, PbO - 4 3.509750171445, 3.583900231861, 3.682849953114, 3.763575027237, PbO - 5 3.832225402671, 3.892474937577, 3.991150025182, 4.069099852720, PbO - 6 4.147999950325, 4.224275219680, 4.329125068818, 4.425350123990, PbO - 7 4.643650159001, 4.787575367434, 4.946024924244, 5.104224664297, PbO - 8 5.256849813630, 5.555975136271, 5.820149736006, 5.929900278327, PbO - 9 6.000000000000, 14*0.0D+00/ PbO - DATA Q_PbO/ 61023 - 1 1.36219870D+00, 1.49873454D+00, 1.71799321D+00, 2.26297802D+00, PbO - 2 2.43308008D+00, 2.58780193D+00, 2.83703708D+00, 3.01851343D+00, PbO - 3 3.33427730D+00, 3.68982423D+00, 3.97734774D+00, 4.29523083D+00, PbO - 4 4.45827159D+00, 4.60997943D+00, 4.83473768D+00, 5.04768933D+00, PbO - 5 5.25453319D+00, 5.45446405D+00, 5.80727593D+00, 6.09406501D+00, PbO - 6 6.37931672D+00, 6.64284993D+00, 6.97821332D+00, 7.25581840D+00, PbO - 7 7.78485615D+00, 8.07027998D+00, 8.34148758D+00, 8.57969312D+00, PbO - 8 8.78789197D+00, 9.15628699D+00, 9.45462661D+00, 9.57385080D+00, PbO - 9 9.64893222D+00, 14*0.0D+00, 11.910 / PbO - DATA TQ_BiO/ 61023 - 1 1.000000000000, 1.118849860030, 1.307624901088, 1.877000035506, BiO - 2 2.045924922578, 2.203150242445, 2.453050237363, 2.605199589404, BiO - 3 2.778275013013, 2.952575338811, 3.145725345180, 3.331900318069, BiO - 4 3.574074958835, 3.745499985786, 3.877399590702, 3.994774923513, BiO - 5 4.163200260494, 4.300025206030, 4.387349829365, 4.474150191862, BiO - 6 4.639575248903, 4.804775263918, 4.957750430783, 5.115024777063, BiO - 7 5.271750151709, 5.566449891760, 5.803224924588, 5.924775137566, BiO - 8 6.000000000000, 18*0.0D+00/ BiO - DATA Q_BiO/ 61023 - 1 1.98870279D+00, 2.10158227D+00, 2.28365833D+00, 2.84408386D+00, BiO - 2 3.01204685D+00, 3.16951614D+00, 3.43189426D+00, 3.61001993D+00, BiO - 3 3.83828339D+00, 4.09743213D+00, 4.41567718D+00, 4.75055747D+00, BiO - 4 5.24060168D+00, 5.64550824D+00, 5.99765642D+00, 6.33737423D+00, BiO - 5 6.84350731D+00, 7.23963506D+00, 7.47393927D+00, 7.68887645D+00, BiO - 6 8.04756867D+00, 8.34725527D+00, 8.58593667D+00, 8.80491104D+00, BiO - 7 9.00543521D+00, 9.35282216D+00, 9.61433212D+00, 9.74460092D+00, BiO - 8 9.82420330D+00, 18*0.0D+00, 12.407 / BiO - DATA TQ_ThO/ 61023 - 1 1.000000000000, 1.198300098677, 1.529675222639, 1.910549850816, ThO - 2 2.162250340757, 2.275974835023, 2.384350086948, 2.642174985273, ThO - 3 2.815474695924, 2.996675250340, 3.101200172591, 3.210075010453, ThO - 4 3.370500000753, 3.496000101496, 3.592349765896, 3.687749963393, ThO - 5 3.779174883135, 3.893475140528, 3.990874965790, 4.087949719828, ThO - 6 4.214450052092, 4.313174880618, 4.544750040778, 4.637574830065, ThO - 7 4.737200129720, 4.837349637470, 4.934975426899, 5.162750328970, ThO - 8 5.369924884736, 5.590500065716, 5.861750030580, 5.944699742834, ThO - 9 6.000000000000, 14*0.0D+00/ ThO - DATA Q_ThO/ 61023 - 1 1.32781665D+00, 1.52358111D+00, 1.85263305D+00, 2.23236209D+00, ThO - 2 2.48381717D+00, 2.59790216D+00, 2.70796232D+00, 2.98780240D+00, ThO - 3 3.20342672D+00, 3.45966438D+00, 3.62265522D+00, 3.80622210D+00, ThO - 4 4.11133606D+00, 4.39110252D+00, 4.63950157D+00, 4.91912704D+00, ThO - 5 5.21663519D+00, 5.61587120D+00, 5.96503239D+00, 6.31092485D+00, ThO - 6 6.75190293D+00, 7.08696067D+00, 7.82140718D+00, 8.08227829D+00, ThO - 7 8.33494033D+00, 8.56026916D+00, 8.75445795D+00, 9.13020903D+00, ThO - 8 9.41087587D+00, 9.67758067D+00, 9.98348754D+00, 1.00740134D+01, ThO - 9 1.01337572D+01, 14*0.0D+00, 9.968 / ThO - DATA TQ_BOp/ 61023 - 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BO+ - 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BO+ - 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BO+ - 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BO+ - 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BO+ - 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BO+ - 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BO+ - 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BO+ - DATA Q_BOp/ 61023 - 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BO+ - 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BO+ - 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BO+ - 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BO+ - 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BO+ - 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BO+ - 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BO+ - 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00, 11.354 / BO+ - DATA TQ_SiOp/ 61023 - 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiO+ - 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiO+ - 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiO+ - 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiO+ - 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiO+ - 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiO+ - 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiO+ - 8 6.000000000000, 18*0.0D+00/ SiO+ - DATA Q_SiOp/ 61023 - 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiO+ - 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiO+ - 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiO+ - 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiO+ - 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiO+ - 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiO+ - 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiO+ - 8 8.24246064D+00, 18*0.0D+00, 13.759 / SiO+ - DATA TQ_POp/ 61023 - 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, PO+ - 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, PO+ - 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, PO+ - 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, PO+ - 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, PO+ - 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, PO+ - 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ PO+ - DATA Q_POp/ 61023 - 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, PO+ - 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, PO+ - 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, PO+ - 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, PO+ - 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, PO+ - 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, PO+ - 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00, PO+ - 8 13.091 / PO+ - DATA TQ_SOp/ 61023 - 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SO+ - 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SO+ - 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SO+ - 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SO+ - 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SO+ - 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SO+ - 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SO+ - 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SO+ - 9 15*0.0D+00/ SO+ - DATA Q_SOp/ 61023 - 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SO+ - 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SO+ - 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SO+ - 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SO+ - 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SO+ - 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SO+ - 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SO+ - 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SO+ - 9 15*0.0D+00, 12.539 / SO+ - DATA TQ_AsOp/ 61023 - 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsO+ - 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsO+ - 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsO+ - 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsO+ - 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsO+ - 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsO+ - 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsO+ - 8 6.000000000000, 18*0.0D+00/ AsO+ - DATA Q_AsOp/ 61023 - 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsO+ - 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsO+ - 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsO+ - 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsO+ - 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsO+ - 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsO+ - 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsO+ - 8 8.58736630D+00, 18*0.0D+00, 19.024 / AsO+ - DATA TQ_TaOp/ 61023 - 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaO+ - 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaO+ - 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaO+ - 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaO+ - 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaO+ - 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaO+ - 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaO+ - 8 6.000000000000, 18*0.0D+00/ TaO+ - DATA Q_TaOp/ 61023 - 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaO+ - 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaO+ - 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaO+ - 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaO+ - 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaO+ - 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaO+ - 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaO+ - 8 8.72715684D+00, 18*0.0D+00, 3.281 / TaO+ - DATA TQ_FeOm/ 61023 - 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeO- - 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeO- - 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeO- - 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeO- - 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeO- - 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeO- - 7 6.000000000000, 22*0.0D+00/ FeO- - DATA Q_FeOm/ 61023 - 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeO- - 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeO- - 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeO- - 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeO- - 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeO- - 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeO- - 7 8.20747094D+00, 22*0.0D+00, 27.086 / FeO- - DATA TQ_LiF/ 61023 - 1 1.000000000000, 1.061049976281, 1.156175009025, 1.410874868728, LiF - 2 1.722899860933, 2.061325194915, 2.208425312066, 2.348625085395, LiF - 3 2.690299648411, 2.861750015726, 3.021625196109, 3.185250389619, LiF - 4 3.358024999702, 3.520150432115, 3.692850072938, 3.770925301238, LiF - 5 3.849350234049, 3.953775128815, 4.065249622199, 4.178675025452, LiF - 6 4.286400139518, 4.436300206538, 4.615249827125, 4.853049868189, LiF - 7 4.946049929511, 5.039100121989, 5.217674774343, 5.276074860544, LiF - 8 5.333750244446, 5.518100062107, 5.594350120816, 5.678149906023, LiF - 9 5.783050169451, 5.877974688651, 5.952650309830, 5.981499863086, LiF - A 6.000000000000, 10*0.0D+00/ LiF - DATA Q_LiF/ 61023 - 1 7.44524637D-01, 8.01886979D-01, 8.92219968D-01, 1.13829124D+00, LiF - 2 1.44487047D+00, 1.78069833D+00, 1.92743627D+00, 2.06862745D+00, LiF - 3 2.44243643D+00, 2.66427914D+00, 2.89748433D+00, 3.16141144D+00, LiF - 4 3.46580915D+00, 3.77563979D+00, 4.13757929D+00, 4.31442061D+00, LiF - 5 4.49922109D+00, 4.74990389D+00, 5.01099650D+00, 5.25789649D+00, LiF - 6 5.46960548D+00, 5.72761723D+00, 5.99074274D+00, 6.29360861D+00, LiF - 7 6.40465403D+00, 6.51663998D+00, 6.76803349D+00, 6.87243476D+00, LiF - 8 6.98883819D+00, 7.41962788D+00, 7.60321534D+00, 7.79724435D+00, LiF - 9 8.02347384D+00, 8.21097711D+00, 8.34758344D+00, 8.39798535D+00, LiF - A 8.42965088D+00, 10*0.0D+00, 19.786 / LiF - DATA TQ_BeF/ 61023 - 1 1.000000000000, 1.070675198971, 1.180024836368, 1.483100100255, BeF - 2 2.053549990088, 2.237800131862, 2.408975020582, 2.563524835242, BeF - 3 2.797924752694, 2.958700256719, 3.119075026216, 3.364549828708, BeF - 4 3.584350155138, 3.683850176838, 3.779849767898, 3.965575060716, BeF - 5 4.063299873955, 4.163425223341, 4.310500322041, 4.387674843119, BeF - 6 4.471325051163, 4.626349770918, 4.782025155272, 5.042724603537, BeF - 7 5.182399907709, 5.329899941479, 5.518750196675, 5.738749981340, BeF - 8 5.896825155262, 6.000000000000, 17*0.0D+00/ BeF - DATA Q_BeF/ 61023 - 1 1.00382136D+00, 1.06980475D+00, 1.17326382D+00, 1.46606754D+00, BeF - 2 2.02927373D+00, 2.21273339D+00, 2.38394777D+00, 2.54146698D+00, BeF - 3 2.79980698D+00, 3.00215549D+00, 3.22932924D+00, 3.62415382D+00, BeF - 4 4.01947278D+00, 4.21040366D+00, 4.40260007D+00, 4.80725416D+00, BeF - 5 5.04566961D+00, 5.30961595D+00, 5.71685058D+00, 5.92856623D+00, BeF - 6 6.14917484D+00, 6.52234559D+00, 6.84624223D+00, 7.29462910D+00, BeF - 7 7.50067811D+00, 7.70079576D+00, 7.93793290D+00, 8.19516213D+00, BeF - 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00, 14.320 / BeF - DATA TQ_BF/ 61023 - 1 1.000000000000, 1.049875173386, 1.128075067231, 1.326124845210, BF - 2 1.644799983011, 1.977649948909, 2.215800018977, 2.436825093627, BF - 3 2.576750194927, 2.768100050127, 2.931450064444, 3.058300059015, BF - 4 3.180175260307, 3.409499920036, 3.571525017332, 3.734024825780, BF - 5 3.843875024269, 3.958275341172, 4.018350122445, 4.079799968199, BF - 6 4.150649760018, 4.214450052092, 4.383674946326, 4.461349821919, BF - 7 4.538900160257, 4.645250401842, 4.744524958365, 4.939699622977, BF - 8 5.096025097068, 5.288000301651, 5.447225179870, 5.622275376470, BF - 9 5.812749955138, 5.924475074362, 5.970575168592, 6.000000000000, BF - A 11*0.0D+00/ BF - DATA Q_BF/ 61023 - 1 6.95485243D-01, 7.41906345D-01, 8.15440380D-01, 1.00486637D+00, BF - 2 1.31584527D+00, 1.64498127D+00, 1.88187764D+00, 2.10267021D+00, BF - 3 2.24447967D+00, 2.44888021D+00, 2.64300887D+00, 2.81091610D+00, BF - 4 2.98740266D+00, 3.35747767D+00, 3.64547291D+00, 3.95562559D+00, BF - 5 4.18249746D+00, 4.44649454D+00, 4.60238956D+00, 4.77709038D+00, BF - 6 4.99835897D+00, 5.21393583D+00, 5.82789379D+00, 6.11155638D+00, BF - 7 6.38635578D+00, 6.74244374D+00, 7.04894968D+00, 7.57389862D+00, BF - 8 7.92420137D+00, 8.28476450D+00, 8.54072101D+00, 8.79092485D+00, BF - 9 9.03754308D+00, 9.17328432D+00, 9.22778413D+00, 9.26216425D+00, BF - A 11*0.0D+00, 15.554 / BF - DATA TQ_NaF/ 61023 - 1 1.000000000000, 1.113250072460, 1.300425103582, 1.809674938805, NaF - 2 1.952299845213, 2.099175211839, 2.392824996555, 2.513324979537, NaF - 3 2.644225301675, 2.822925143053, 3.170649969216, 3.353874727048, NaF - 4 3.545724950693, 3.688724806259, 3.823575037010, 3.924225025104, NaF - 5 4.026775002229, 4.162425360177, 4.287075282225, 4.404674781822, NaF - 6 4.762174853140, 4.959425144881, 5.157175191299, 5.645750323601, NaF - 7 5.858999819400, 6.000000000000, 21*0.0D+00/ NaF - DATA Q_NaF/ 61023 - 1 1.21300030D+00, 1.32417567D+00, 1.50892805D+00, 2.01521303D+00, NaF - 2 2.15762538D+00, 2.30528859D+00, 2.61874386D+00, 2.76371920D+00, NaF - 3 2.93664992D+00, 3.19984740D+00, 3.79087602D+00, 4.13656564D+00, NaF - 4 4.52202669D+00, 4.82710599D+00, 5.12981901D+00, 5.36198138D+00, NaF - 5 5.59662123D+00, 5.88977190D+00, 6.13148161D+00, 6.33269891D+00, NaF - 6 6.82067264D+00, 7.04672782D+00, 7.26265937D+00, 7.77795148D+00, NaF - 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00, 10.660 / NaF - DATA TQ_MgF/ 61023 - 1 1.000000000000, 1.127500050957, 1.328474893865, 1.878125069292, MgF - 2 2.055500218486, 2.212224652508, 2.465500057856, 2.616800146393, MgF - 3 2.810575322916, 2.984924666819, 3.201925228143, 3.402350133060, MgF - 4 3.570674832958, 3.730524669818, 3.819524764051, 3.905949938885, MgF - 5 4.101125202362, 4.310900256514, 4.607425075562, 4.718724983261, MgF - 6 4.835949880482, 4.990799941307, 5.157075170856, 5.399949625786, MgF - 7 5.639325203675, 5.809525331509, 5.928399962022, 6.000000000000, MgF - 8 19*0.0D+00/ MgF - DATA Q_MgF/ 61023 - 1 1.44047491D+00, 1.56523227D+00, 1.76324374D+00, 2.30939384D+00, MgF - 2 2.48644399D+00, 2.64383742D+00, 2.91030588D+00, 3.08786042D+00, MgF - 3 3.34601003D+00, 3.60943150D+00, 3.97401437D+00, 4.34127064D+00, MgF - 4 4.67111095D+00, 5.00734777D+00, 5.20775804D+00, 5.41267103D+00, MgF - 5 5.90681607D+00, 6.46473743D+00, 7.24387809D+00, 7.50874904D+00, MgF - 6 7.76287782D+00, 8.05986980D+00, 8.33682959D+00, 8.68479250D+00, MgF - 7 8.98562402D+00, 9.18376949D+00, 9.31688522D+00, 9.39544682D+00, MgF - 8 19*0.0D+00, 18.195 / MgF - DATA TQ_AlF/ 61023 - 1 1.000000000000, 1.134925232663, 1.347549860331, 1.940300049852, AlF - 2 2.117650265598, 2.274099771065, 2.516400110785, 2.678124903814, AlF - 3 2.923424855920, 3.163300239341, 3.376649731535, 3.590700042421, AlF - 4 3.677624779515, 3.762799861754, 3.890000356544, 4.005175071796, AlF - 5 4.109549729909, 4.207350427725, 4.361700013067, 4.438699801228, AlF - 6 4.518450129575, 4.610224711191, 4.696575023144, 4.863000116133, AlF - 7 5.099500265135, 5.236825042908, 5.381524862201, 5.577375318740, AlF - 8 5.780499822061, 5.911400149257, 6.000000000000, 16*0.0D+00/ AlF - DATA Q_AlF/ 61023 - 1 1.11316294D+00, 1.24502229D+00, 1.45440428D+00, 2.04345392D+00, AlF - 2 2.22052759D+00, 2.37777595D+00, 2.63292914D+00, 2.82315613D+00, AlF - 3 3.15801928D+00, 3.53988684D+00, 3.91708345D+00, 4.32515216D+00, AlF - 4 4.49978978D+00, 4.67820379D+00, 4.96720397D+00, 5.26578770D+00, AlF - 5 5.57373390D+00, 5.89094068D+00, 6.42056871D+00, 6.68348951D+00, AlF - 6 6.94625197D+00, 7.23068848D+00, 7.47742432D+00, 7.89342638D+00, AlF - 7 8.36727965D+00, 8.59561517D+00, 8.81072843D+00, 9.07285340D+00, AlF - 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00, AlF - 9 28.815 / AlF - DATA TQ_SiF/ 61023 - 1 1.000000000000, 1.057374893073, 1.146650022172, 1.384925219463, SiF - 2 1.648825061560, 1.943475139267, 2.125274948698, 2.292724586969, SiF - 3 2.545449990269, 2.692500116798, 2.856824936176, 3.020050444449, SiF - 4 3.248200311321, 3.519250296833, 3.633599926062, 3.746900286592, SiF - 5 3.968599957944, 4.067875043486, 4.171599811085, 4.304775256330, SiF - 6 4.380600021566, 4.464925149250, 4.628824878420, 4.796199879052, SiF - 7 5.043524768389, 5.186725134115, 5.333675256387, 5.537600360516, SiF - 8 5.750499904686, 5.901024851875, 6.000000000000, 16*0.0D+00/ SiF - DATA Q_SiF/ 61023 - 1 1.72934522D+00, 1.78086806D+00, 1.86242235D+00, 2.08635367D+00, SiF - 2 2.34129955D+00, 2.63071952D+00, 2.81077918D+00, 2.97802465D+00, SiF - 3 3.24290915D+00, 3.41462458D+00, 3.62978460D+00, 3.86956211D+00, SiF - 4 4.24414331D+00, 4.73760273D+00, 4.95943474D+00, 5.18806512D+00, SiF - 5 5.67617824D+00, 5.92240534D+00, 6.20018678D+00, 6.57490068D+00, SiF - 6 6.78787033D+00, 7.01736516D+00, 7.42735427D+00, 7.78947445D+00, SiF - 7 8.23397280D+00, 8.45488567D+00, 8.66197261D+00, 8.92520996D+00, SiF - 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00, SiF - 9 10.835 / SiF - DATA TQ_PF/ 61023 - 1 1.000000000000, 1.128725085628, 1.340800175673, 1.936374986194, PF - 2 2.114274880997, 2.279574815438, 2.544474952420, 2.696850094284, PF - 3 2.869824920612, 3.035900031060, 3.254675034949, 3.508374886750, PF - 4 3.730199600692, 3.902550137140, 4.008149836576, 4.114449871866, PF - 5 4.267499938683, 4.343975056681, 4.427424782932, 4.585824886772, PF - 6 4.748825196491, 5.038450230443, 5.181600043234, 5.336174850807, PF - 7 5.604549632015, 5.850750244473, 5.941349866199, 6.000000000000, PF - 8 19*0.0D+00/ PF - DATA Q_PF/ 61023 - 1 1.57928501D+00, 1.70497972D+00, 1.91366658D+00, 2.50523268D+00, PF - 2 2.68271590D+00, 2.84846732D+00, 3.12658178D+00, 3.30536564D+00, PF - 3 3.53386010D+00, 3.78024369D+00, 4.14159528D+00, 4.61140504D+00, PF - 4 5.07450330D+00, 5.47619439D+00, 5.74764780D+00, 6.04273923D+00, PF - 5 6.48932284D+00, 6.70990554D+00, 6.94087508D+00, 7.33995127D+00, PF - 6 7.69323756D+00, 8.20100872D+00, 8.41055419D+00, 8.61638217D+00, PF - 7 8.94087739D+00, 9.21641946D+00, 9.31444462D+00, 9.37717829D+00, PF - 8 19*0.0D+00, 18.320 / PF - DATA TQ_SF/ 61023 - 1 1.000000000000, 1.035649844313, 1.091275195274, 1.236525155432, SF - 2 1.635375179340, 1.813000015590, 1.973374877060, 2.103474799297, SF - 3 2.348224997033, 2.568100014079, 2.725625260937, 2.875924848535, SF - 4 3.278250028393, 3.557349913894, 3.797024741321, 3.911150097042, SF - 5 4.028474989950, 4.346525018776, 4.473950150156, 4.608374941786, SF - 6 4.805950148794, 5.025399708833, 5.327325307197, 5.587774681100, SF - 7 5.800150167601, 5.923999974290, 6.000000000000, 20*0.0D+00/ SF - DATA Q_SF/ 61023 - 1 1.74701953D+00, 1.77910566D+00, 1.82971361D+00, 1.96449044D+00, SF - 2 2.34746165D+00, 2.52256888D+00, 2.68658763D+00, 2.82841722D+00, SF - 3 3.12503626D+00, 3.42696373D+00, 3.66584857D+00, 3.91113898D+00, SF - 4 4.63213371D+00, 5.16810804D+00, 5.64521682D+00, 5.87892996D+00, SF - 5 6.12418072D+00, 6.78919709D+00, 7.03751767D+00, 7.28016256D+00, SF - 6 7.60005812D+00, 7.91182320D+00, 8.28861129D+00, 8.58396422D+00, SF - 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00, SF - 8 20.436 / SF - DATA TQ_KF/ 61023 - 1 1.000000000000, 1.102999983412, 1.274050066124, 1.740199785130, KF - 2 1.864749825467, 1.993549858984, 2.308225046151, 2.437874918991, KF - 3 2.571425005820, 3.105399620647, 3.324249925065, 3.510550133593, KF - 4 3.640200296030, 3.756499870225, 3.941975024077, 4.077025233550, KF - 5 4.226575113512, 4.360199695016, 4.720000259172, 4.927349790917, KF - 6 5.131374881869, 5.623025334405, 5.849625286874, 6.000000000000, KF - 7 23*0.0D+00/ KF - DATA Q_KF/ 61023 - 1 1.40261504D+00, 1.50439617D+00, 1.67397545D+00, 2.13823296D+00, KF - 2 2.26268895D+00, 2.39218127D+00, 2.72858435D+00, 2.88635177D+00, KF - 3 3.06549015D+00, 3.94097283D+00, 4.35791255D+00, 4.73878776D+00, KF - 4 5.02343178D+00, 5.29455456D+00, 5.74061823D+00, 6.04918826D+00, KF - 5 6.35302396D+00, 6.58662040D+00, 7.07927299D+00, 7.31530844D+00, KF - 6 7.53621567D+00, 8.05173772D+00, 8.28439501D+00, 8.43757614D+00, KF - 7 23*0.0D+00, 27.127 / KF - DATA TQ_CaF/ 61023 - 1 1.000000000000, 1.128325074307, 1.331674968270, 1.854925002366, CaF - 2 2.008474908449, 2.150074638476, 2.367925224289, 2.512749859787, CaF - 3 2.722274897556, 2.917549558346, 3.153025072541, 3.403250038091, CaF - 4 3.508749964394, 3.608499908773, 3.821299962602, 3.914275087277, CaF - 5 4.008299869180, 4.164974967394, 4.243300191596, 4.328300204712, CaF - 6 4.414275088265, 4.503049701452, 4.680150280765, 4.816299871436, CaF - 7 4.979124687574, 5.127774627470, 5.282225197096, 5.571875087021, CaF - 8 5.822875153191, 5.931125116343, 6.000000000000, 16*0.0D+00/ CaF - DATA Q_CaF/ 61023 - 1 1.62221045D+00, 1.74874185D+00, 1.95015289D+00, 2.47123325D+00, CaF - 2 2.62468951D+00, 2.76730909D+00, 2.99671113D+00, 3.16482687D+00, CaF - 3 3.44151112D+00, 3.73711872D+00, 4.13552672D+00, 4.59886740D+00, CaF - 4 4.80559929D+00, 5.00928757D+00, 5.49480027D+00, 5.74207399D+00, CaF - 5 6.01593493D+00, 6.50126428D+00, 6.74190645D+00, 6.99202242D+00, CaF - 6 7.22886572D+00, 7.45431026D+00, 7.84731436D+00, 8.10507428D+00, CaF - 7 8.37468854D+00, 8.59364377D+00, 8.80132143D+00, 9.15425055D+00, CaF - 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00, CaF - 9 27.056 / CaF - DATA TQ_ScF/ 61023 - 1 1.000000000000, 1.114774813261, 1.295025096278, 1.784949834878, ScF - 2 2.000799866207, 2.189049737634, 2.622575402900, 2.823949979417, ScF - 3 3.050150156462, 3.230224579660, 3.404449834514, 3.519450339475, ScF - 4 3.628274742851, 3.767649948972, 3.871000099838, 3.966749847921, ScF - 5 4.118400139322, 4.192475096201, 4.269625372591, 4.374999986658, ScF - 6 4.475550280484, 4.673399857848, 4.956700303147, 5.118775089501, ScF - 7 5.278574975734, 5.576000030988, 5.852175020569, 5.941324860921, ScF - 8 6.000000000000, 18*0.0D+00/ ScF - DATA Q_ScF/ 61023 - 1 1.25509257D+00, 1.36795665D+00, 1.54606331D+00, 2.03317301D+00, ScF - 2 2.24850844D+00, 2.43695614D+00, 2.90729326D+00, 3.17342615D+00, ScF - 3 3.51793836D+00, 3.82209013D+00, 4.13917334D+00, 4.36534188D+00, ScF - 4 4.60023597D+00, 4.94507441D+00, 5.23842974D+00, 5.53579326D+00, ScF - 5 6.03226397D+00, 6.27284478D+00, 6.51448513D+00, 6.82342325D+00, ScF - 6 7.09218023D+00, 7.54824856D+00, 8.06587919D+00, 8.31154424D+00, ScF - 7 8.52951244D+00, 8.89304161D+00, 9.20132502D+00, 9.29721917D+00, ScF - 8 9.35964076D+00, 18*0.0D+00, 20.344 / ScF - DATA TQ_MnF/ 61023 - 1 1.000000000000, 1.123899986260, 1.320425171020, 1.829524900446, MnF - 2 1.997799951866, 2.150624757645, 2.405624856621, 2.554975291966, MnF - 3 2.703125245215, 2.840850019155, 3.122100334455, 3.413150270046, MnF - 4 3.542799595942, 3.669399938818, 3.920250057074, 4.036725219347, MnF - 5 4.147924962488, 4.325824979712, 4.461399813468, 4.610099683973, MnF - 6 4.750749879375, 5.029374843657, 5.175200138681, 5.338774892224, MnF - 7 5.589875125643, 5.798299822417, 5.923374842616, 6.000000000000, MnF - 8 19*0.0D+00/ MnF - DATA Q_MnF/ 61023 - 1 2.09875364D+00, 2.22060470D+00, 2.41487333D+00, 2.92125505D+00, MnF - 2 3.08919924D+00, 3.24257113D+00, 3.51027690D+00, 3.68473620D+00, MnF - 3 3.87735973D+00, 4.07517610D+00, 4.52933998D+00, 5.05303002D+00, MnF - 4 5.29931092D+00, 5.54686001D+00, 6.06696222D+00, 6.32962897D+00, MnF - 5 6.59436047D+00, 7.03136665D+00, 7.35477399D+00, 7.68205347D+00, MnF - 6 7.95946458D+00, 8.42486272D+00, 8.63380334D+00, 8.84828271D+00, MnF - 7 9.14926993D+00, 9.38234007D+00, 9.51749295D+00, 9.59901565D+00, MnF - 8 19*0.0D+00, 1.918 / MnF - DATA TQ_NiF/ 61023 - 1 1.000000000000, 1.127250046816, 1.334725042847, 1.934399933896, NiF - 2 2.078375196618, 2.225300340010, 2.547649702102, 2.675925030046, NiF - 3 2.812624993264, 3.008124823348, 3.242550292140, 3.463699875233, NiF - 4 3.758749966960, 4.043149668348, 4.162075285949, 4.284224979286, NiF - 5 4.508549925736, 4.724700326521, 4.884375083568, 5.025074641370, NiF - 6 5.426849866684, 5.657450252272, 5.821049918981, 5.932424904794, NiF - 7 6.000000000000, 22*0.0D+00/ NiF - DATA Q_NiF/ 61023 - 1 1.25365560D+00, 1.37880906D+00, 1.58394751D+00, 2.18077144D+00, NiF - 2 2.32453469D+00, 2.47197152D+00, 2.81509159D+00, 2.97011700D+00, NiF - 3 3.15191592D+00, 3.44184752D+00, 3.82890513D+00, 4.22268027D+00, NiF - 4 4.77537471D+00, 5.32523635D+00, 5.55790359D+00, 5.79697810D+00, NiF - 5 6.22667978D+00, 6.61059486D+00, 6.86745910D+00, 7.07506928D+00, NiF - 6 7.59298857D+00, 7.85731966D+00, 8.03635281D+00, 8.15543289D+00, NiF - 7 8.22682389D+00, 22*0.0D+00, 1.037 / NiF - DATA TQ_CuF/ 61023 - 1 1.000000000000, 1.102149967282, 1.262249859124, 1.798225147904, CuF - 2 2.084200181856, 2.250149977636, 2.514900307546, 2.690424675024, CuF - 3 2.871600223964, 3.122800374008, 3.343524964487, 3.454649987321, CuF - 4 3.556525053606, 3.776875031595, 3.874575060170, 3.975200354295, CuF - 5 4.113625012179, 4.189174724930, 4.273349906263, 4.361424954757, CuF - 6 4.453525170348, 4.633624924711, 4.975150362610, 5.125124970261, CuF - 7 5.283800040983, 5.575849999597, 5.823500052219, 5.932049965818, CuF - 8 6.000000000000, 18*0.0D+00/ CuF - DATA Q_CuF/ 61023 - 1 1.27266460D+00, 1.37316619D+00, 1.53135716D+00, 2.06438542D+00, CuF - 2 2.35019582D+00, 2.51882153D+00, 2.81116197D+00, 3.03578165D+00, CuF - 3 3.29902016D+00, 3.71226249D+00, 4.11336047D+00, 4.32721000D+00, CuF - 4 4.53134353D+00, 5.01963004D+00, 5.26910860D+00, 5.54901644D+00, CuF - 5 5.95534961D+00, 6.17620569D+00, 6.41353862D+00, 6.64716200D+00, CuF - 6 6.87235212D+00, 7.25372151D+00, 7.80051060D+00, 7.99521320D+00, CuF - 7 8.18609626D+00, 8.51526619D+00, 8.78155250D+00, 8.89583888D+00, CuF - 8 8.96679465D+00, 18*0.0D+00, 2.788 / CuF - DATA TQ_ZnF/ 61023 - 1 1.000000000000, 1.127750058032, 1.330499944872, 1.857200059581, ZnF - 2 2.016600076028, 2.164050112453, 2.408350124340, 2.553524994705, ZnF - 3 2.695524799675, 2.829225062552, 3.076325098948, 3.337574639751, ZnF - 4 3.552174838128, 3.721774958866, 3.856774926329, 4.148174921945, ZnF - 5 4.374924999532, 4.617800252580, 4.782075165643, 4.935075419006, ZnF - 6 5.079100071399, 5.470225214376, 5.803074892264, 5.922374679704, ZnF - 7 6.000000000000, 22*0.0D+00/ ZnF - DATA Q_ZnF/ 61023 - 1 1.57230896D+00, 1.69804084D+00, 1.89859161D+00, 2.42269931D+00, ZnF - 2 2.58184049D+00, 2.72994394D+00, 2.98653912D+00, 3.15552993D+00, ZnF - 3 3.33880549D+00, 3.52897968D+00, 3.92175068D+00, 4.38311142D+00, ZnF - 4 4.78852740D+00, 5.12458011D+00, 5.40390396D+00, 6.03752766D+00, ZnF - 5 6.53535098D+00, 7.04586379D+00, 7.36273997D+00, 7.63110718D+00, ZnF - 6 7.86042825D+00, 8.39350087D+00, 8.78241757D+00, 8.91368295D+00, ZnF - 7 8.99754071D+00, 22*0.0D+00, 1.590 / ZnF - DATA TQ_GaF/ 61023 - 1 1.000000000000, 1.130325127955, 1.337675092035, 1.860075137662, GaF - 2 2.025924815296, 2.175500097024, 2.401799993732, 2.559575324697, GaF - 3 2.803700014890, 3.036950254438, 3.269175282665, 3.514325189996, GaF - 4 3.631149928675, 3.743725104860, 3.975625283612, 4.065849750115, GaF - 5 4.159274968746, 4.304675235436, 4.381424883255, 4.460000050117, GaF - 6 4.564924602047, 4.664550032512, 4.839975169555, 5.129675055185, GaF - 7 5.360149678779, 5.607975012190, 5.793799820577, 5.922324688276, GaF - 8 6.000000000000, 18*0.0D+00/ GaF - DATA Q_GaF/ 61023 - 1 1.29551615D+00, 1.42391011D+00, 1.62917777D+00, 2.14929891D+00, GaF - 2 2.31500295D+00, 2.46555631D+00, 2.70398270D+00, 2.88859410D+00, GaF - 3 3.21930411D+00, 3.58725177D+00, 3.99519724D+00, 4.46214150D+00, GaF - 4 4.69762817D+00, 4.93496475D+00, 5.48381868D+00, 5.73322521D+00, GaF - 5 6.01457974D+00, 6.47928395D+00, 6.72505168D+00, 6.96960139D+00, GaF - 6 7.27855840D+00, 7.54929887D+00, 7.96984738D+00, 8.52772613D+00, GaF - 7 8.88377023D+00, 9.21244587D+00, 9.43557950D+00, 9.58216424D+00, GaF - 8 9.66846485D+00, 18*0.0D+00, 0.723 / GaF - DATA TQ_GeF/ 61023 - 1 1.000000000000, 1.045150080554, 1.115724792440, 1.297450125760, GeF - 2 1.568850141532, 1.857825076133, 2.025499721563, 2.200624931526, GeF - 3 2.343574953231, 2.525874803579, 2.639075143012, 2.761025054757, GeF - 4 3.069974698772, 3.206000134189, 3.354249660658, 3.516925016791, GeF - 5 3.662500381695, 3.907325231730, 4.001799691376, 4.100825254255, GeF - 6 4.235324727181, 4.393450129727, 4.550725077866, 4.708900226730, GeF - 7 4.879024916842, 5.045924917989, 5.185550321868, 5.329025088402, GeF - 8 5.578575170770, 5.771825138823, 5.914400055681, 6.000000000000, GeF - 9 15*0.0D+00/ GeF - DATA Q_GeF/ 61023 - 1 1.61160623D+00, 1.65379610D+00, 1.72031306D+00, 1.89416160D+00, GeF - 2 2.15851770D+00, 2.44359357D+00, 2.61004813D+00, 2.78547519D+00, GeF - 3 2.93376223D+00, 3.14343764D+00, 3.29414587D+00, 3.47858930D+00, GeF - 4 4.03504628D+00, 4.30561961D+00, 4.60930804D+00, 4.94982185D+00, GeF - 5 5.26173635D+00, 5.82286593D+00, 6.06322737D+00, 6.33153466D+00, GeF - 6 6.71065937D+00, 7.14733202D+00, 7.54422890D+00, 7.89362443D+00, GeF - 7 8.21480344D+00, 8.48477234D+00, 8.68548393D+00, 8.87509517D+00, GeF - 8 9.17863143D+00, 9.39872562D+00, 9.55542669D+00, 9.64773223D+00, GeF - 9 15*0.0D+00, 0.067 / GeF - DATA TQ_AsF/ 61023 - 1 1.000000000000, 1.113824974729, 1.381650152526, 1.535574866419, AsF - 2 1.723274868075, 1.878450080060, 2.100175360743, 2.199399892618, AsF - 3 2.299725137558, 2.636225029042, 2.802449767583, 2.961899725949, AsF - 4 3.207525442362, 3.478999707446, 3.579425024243, 3.684475316665, AsF - 5 3.772050100922, 3.873200292086, 3.958925230225, 4.046724779256, AsF - 6 4.201500127916, 4.277350129256, 4.357999978240, 4.442250048484, AsF - 7 4.528449993383, 4.704400027776, 4.835699923877, 4.990924967009, AsF - 8 5.139475217359, 5.293274703674, 5.578425195067, 5.828875110884, AsF - 9 5.933300057755, 6.000000000000, 13*0.0D+00/ AsF - DATA Q_AsF/ 61023 - 1 1.76611383D+00, 1.87819351D+00, 2.14346243D+00, 2.29764501D+00, AsF - 2 2.49309972D+00, 2.66778021D+00, 2.93999099D+00, 3.06699837D+00, AsF - 3 3.19701388D+00, 3.65468147D+00, 3.90444675D+00, 4.16240927D+00, AsF - 4 4.59224665D+00, 5.10939772D+00, 5.31328458D+00, 5.53626993D+00, AsF - 5 5.73340019D+00, 5.98208135D+00, 6.21824479D+00, 6.48660488D+00, AsF - 6 6.99703612D+00, 7.24468776D+00, 7.49512729D+00, 7.73805193D+00, AsF - 7 7.96533235D+00, 8.36669214D+00, 8.62035483D+00, 8.88218914D+00, AsF - 8 9.10428367D+00, 9.31318349D+00, 9.66296484D+00, 9.94517059D+00, AsF - 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00, 5.015 / AsF - DATA TQ_SeF/ 61023 - 1 1.000000000000, 1.061674990466, 1.157174846846, 1.416799989659, SeF - 2 1.956374944821, 2.093374925785, 2.232625074524, 2.558300061179, SeF - 3 2.683375068147, 2.818574942915, 3.016400099710, 3.253749843924, SeF - 4 3.477225012125, 3.769225295452, 4.049400059860, 4.168774825332, SeF - 5 4.291599673836, 4.514025137809, 4.730299594163, 4.888149946738, SeF - 6 5.029299855701, 5.401399916728, 5.642599937913, 5.824099955286, SeF - 7 5.933050006141, 6.000000000000, 21*0.0D+00/ SeF - DATA Q_SeF/ 61023 - 1 1.91488792D+00, 1.97261205D+00, 2.06299098D+00, 2.31321824D+00, SeF - 2 2.84459508D+00, 2.98075690D+00, 3.12001383D+00, 3.46593472D+00, SeF - 3 3.61684903D+00, 3.79612796D+00, 4.08890193D+00, 4.48066508D+00, SeF - 4 4.87878085D+00, 5.42591222D+00, 5.96753546D+00, 6.20105114D+00, SeF - 5 6.44146335D+00, 6.86784821D+00, 7.25274808D+00, 7.50742666D+00, SeF - 6 7.71639561D+00, 8.20019501D+00, 8.47908151D+00, 8.67833524D+00, SeF - 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00, 2.458 / SeF - DATA TQ_BrF/ 61023 - 1 1.000000000000, 1.133675200214, 1.345774801625, 1.898300047217, BrF - 2 2.055725182326, 2.200399880521, 2.433775148022, 2.575724976166, BrF - 3 2.739849798891, 2.902000053439, 3.109374764352, 3.331525238470, BrF - 4 3.424050001904, 3.515625227209, 3.680700178970, 3.738849952558, BrF - 5 3.797574675980, 3.977924900468, 4.055500222476, 4.138074930161, BrF - 6 4.234374763690, 4.332100386960, 4.529224861584, 4.703350201220, BrF - 7 4.868875087366, 5.044349938392, 5.205099956583, 5.494025042319, BrF - 8 5.833750237904, 5.933575114531, 6.000000000000, 16*0.0D+00/ BrF - DATA Q_BrF/ 61023 - 1 1.29976420D+00, 1.43148407D+00, 1.64149864D+00, 2.19173643D+00, BrF - 2 2.34904166D+00, 2.49459463D+00, 2.74019916D+00, 2.90533937D+00, BrF - 3 3.11877301D+00, 3.35530898D+00, 3.69198320D+00, 4.08801093D+00, BrF - 4 4.26273280D+00, 4.44344938D+00, 4.81302523D+00, 4.96672250D+00, BrF - 5 5.13668520D+00, 5.71472361D+00, 5.96312670D+00, 6.21356204D+00, BrF - 6 6.48195274D+00, 6.72681685D+00, 7.14394371D+00, 7.44447530D+00, BrF - 7 7.68910026D+00, 7.91975292D+00, 8.11442258D+00, 8.44065749D+00, BrF - 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00, BrF - 9 0.539 / BrF - DATA TQ_RbF/ 61023 - 1 1.000000000000, 1.250150023495, 1.701474846669, 1.927774783177, RbF - 2 2.257349714089, 2.388825090082, 2.524374725385, 3.075249864965, RbF - 3 3.308175020587, 3.506424883928, 3.640525243768, 3.761974887258, RbF - 4 3.958000388111, 4.094600167341, 4.231674899079, 4.350525288233, RbF - 5 4.714375028763, 4.920774940240, 5.125174961741, 5.609824700054, RbF - 6 5.846300058378, 6.000000000000, 25*0.0D+00/ RbF - DATA Q_RbF/ 61023 - 1 1.52440296D+00, 1.77266436D+00, 2.22252981D+00, 2.44937816D+00, RbF - 2 2.80155151D+00, 2.96214640D+00, 3.14484296D+00, 4.05303745D+00, RbF - 3 4.49830805D+00, 4.90433087D+00, 5.19858373D+00, 5.48079777D+00, RbF - 4 5.94897752D+00, 6.25678498D+00, 6.53145731D+00, 6.73842360D+00, RbF - 5 7.23398961D+00, 7.46725766D+00, 7.68778274D+00, 8.19560045D+00, RbF - 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00, 2.029 / RbF - DATA TQ_SrF/ 61023 - 1 1.000000000000, 1.130025122195, 1.338600120751, 1.807024896486, SrF - 2 1.958199991244, 2.097449857201, 2.303124913247, 2.452450315603, SrF - 3 2.679400178885, 2.896100269904, 3.124275134653, 3.375274966494, SrF - 4 3.482400067434, 3.580950132587, 3.805400226769, 3.896900131178, SrF - 5 3.987925135085, 4.149574694903, 4.229324642733, 4.316049802490, SrF - 6 4.406900147451, 4.499750051604, 4.691349879513, 4.955475042361, SrF - 7 5.118450142291, 5.281625071009, 5.548699899956, 5.756424873547, SrF - 8 5.908975028107, 6.000000000000, 17*0.0D+00/ SrF - DATA Q_SrF/ 61023 - 1 1.75074899D+00, 1.87943374D+00, 2.08655602D+00, 2.55351364D+00, SrF - 2 2.70467272D+00, 2.84511530D+00, 3.06195280D+00, 3.23530464D+00, SrF - 3 3.53730157D+00, 3.87088421D+00, 4.26235485D+00, 4.73021186D+00, SrF - 4 4.94091804D+00, 5.14267853D+00, 5.65786188D+00, 5.90318586D+00, SrF - 5 6.16896687D+00, 6.67024420D+00, 6.91611420D+00, 7.17308978D+00, SrF - 6 7.42611597D+00, 7.66548470D+00, 8.09907012D+00, 8.58607916D+00, SrF - 7 8.83976291D+00, 9.06854113D+00, 9.40510741D+00, 9.64529654D+00, SrF - 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00, 3.944 / SrF - DATA TQ_YF/ 61023 - 1 1.000000000000, 1.133900206055, 1.347274851694, 1.879550116503, YF - 2 2.036300131508, 2.180925151311, 2.405674867523, 2.550725066461, YF - 3 2.759700167218, 2.956050148537, 3.190999781581, 3.314024755677, YF - 4 3.432199937186, 3.536250114282, 3.635650103261, 3.843549953182, YF - 5 3.936775139679, 4.031049965560, 4.184325280255, 4.260050206361, YF - 6 4.341749863702, 4.423349833229, 4.507049777851, 4.671999746491, YF - 7 4.846100073391, 4.993600108337, 5.144150284686, 5.291499699219, YF - 8 5.574699869205, 5.822375188361, 5.931525051251, 6.000000000000, YF - 9 15*0.0D+00/ YF - DATA Q_YF/ 61023 - 1 1.38626092D+00, 1.51856299D+00, 1.73022928D+00, 2.26068204D+00, YF - 2 2.41735395D+00, 2.56293579D+00, 2.79941280D+00, 2.96783591D+00, YF - 3 3.24368208D+00, 3.54051420D+00, 3.93680981D+00, 4.15876107D+00, YF - 4 4.38000263D+00, 4.58183410D+00, 4.78356676D+00, 5.26414196D+00, YF - 5 5.52246317D+00, 5.81396156D+00, 6.32378788D+00, 6.57304447D+00, YF - 6 6.82862360D+00, 7.06503917D+00, 7.28577840D+00, 7.65795099D+00, YF - 7 7.97498584D+00, 8.20031762D+00, 8.40419726D+00, 8.58792819D+00, YF - 8 8.91623960D+00, 9.18755031D+00, 9.30400992D+00, 9.37631818D+00, YF - 9 15*0.0D+00, 3.372 / YF - DATA TQ_AgF/ 61023 - 1 1.000000000000, 1.122749961912, 1.319100144888, 1.780400150325, AgF - 2 1.936574991511, 2.082225403076, 2.319174840907, 2.460849890665, AgF - 3 2.607400061703, 2.748750206087, 3.007599711404, 3.279449833374, AgF - 4 3.406600086681, 3.520475378764, 3.759950213891, 3.894975459270, AgF - 5 4.022000141030, 4.216549896265, 4.345975109967, 4.486900072318, AgF - 6 4.622775375411, 4.984399747778, 5.128424773794, 5.283050164389, AgF - 7 5.573175110616, 5.779649771862, 5.917124598666, 6.000000000000, AgF - 8 19*0.0D+00/ AgF - DATA Q_AgF/ 61023 - 1 1.42473112D+00, 1.54612836D+00, 1.74098289D+00, 2.20064988D+00, AgF - 2 2.35670238D+00, 2.50319429D+00, 2.75247475D+00, 2.91732375D+00, AgF - 3 3.10663211D+00, 3.30895405D+00, 3.72577041D+00, 4.21540728D+00, AgF - 4 4.45935129D+00, 4.68582775D+00, 5.19401761D+00, 5.50571776D+00, AgF - 5 5.81535879D+00, 6.30169858D+00, 6.61229186D+00, 6.92183194D+00, AgF - 6 7.18620635D+00, 7.74960013D+00, 7.93708175D+00, 8.12594519D+00, AgF - 7 8.45886418D+00, 8.68455016D+00, 8.83118327D+00, 8.91847834D+00, AgF - 8 19*0.0D+00, 3.072 / AgF - DATA TQ_CdF/ 61023 - 1 1.000000000000, 1.125150012034, 1.325274831357, 1.805624854416, CdF - 2 1.958750010864, 2.101725095895, 2.338874923647, 2.477899895829, CdF - 3 2.610399733164, 2.736374937338, 3.121350169014, 3.429100107925, CdF - 4 3.741075004571, 3.872425394637, 4.013575041384, 4.126899680696, CdF - 5 4.248000358843, 4.520050466722, 4.636899912064, 4.764375203522, CdF - 6 4.908325116481, 5.047849732185, 5.366650116092, 5.620700042111, CdF - 7 5.825749964489, 5.933125021625, 6.000000000000, 20*0.0D+00/ CdF - DATA Q_CdF/ 61023 - 1 1.72370553D+00, 1.84746530D+00, 2.04605424D+00, 2.52465244D+00, CdF - 2 2.67760898D+00, 2.82130650D+00, 3.07023667D+00, 3.23114025D+00, CdF - 3 3.39999690D+00, 3.57585387D+00, 4.19484237D+00, 4.75077950D+00, CdF - 4 5.34401844D+00, 5.59947837D+00, 5.87850762D+00, 6.10761103D+00, CdF - 5 6.35796311D+00, 6.92191581D+00, 7.15146695D+00, 7.38619976D+00, CdF - 6 7.62974545D+00, 7.84514680D+00, 8.27681726D+00, 8.57996900D+00, CdF - 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00, CdF - 8 2.618 / CdF - DATA TQ_InF/ 61023 - 1 1.000000000000, 1.130900138994, 1.340675173882, 1.824174969947, InF - 2 1.980800027757, 2.124250121797, 2.332150394073, 2.482899993872, InF - 3 2.698700031881, 2.928524988819, 3.169599987425, 3.313424861791, InF - 4 3.452700294553, 3.575299866840, 3.694374811493, 3.802724814311, InF - 5 3.911250119027, 4.005674990828, 4.104424644381, 4.241950207920, InF - 6 4.313024905904, 4.391175155074, 4.470525189634, 4.551649918830, InF - 7 4.713624866946, 4.869424997918, 5.014650262868, 5.166274747157, InF - 8 5.309150226520, 5.585175005585, 5.818624938758, 5.930300250595, InF - 9 6.000000000000, 14*0.0D+00/ InF - DATA Q_InF/ 61023 - 1 1.43020340D+00, 1.55969154D+00, 1.76794007D+00, 2.24987472D+00, InF - 2 2.40646356D+00, 2.55111065D+00, 2.77038423D+00, 2.94572365D+00, InF - 3 3.23250395D+00, 3.58627319D+00, 4.00246429D+00, 4.26847233D+00, InF - 4 4.53727887D+00, 4.78362002D+00, 5.03431239D+00, 5.27765200D+00, InF - 5 5.54567793D+00, 5.80835133D+00, 6.11622677D+00, 6.57972298D+00, InF - 6 6.81827064D+00, 7.06874257D+00, 7.30492479D+00, 7.52501974D+00, InF - 7 7.90153664D+00, 8.19768937D+00, 8.43204602D+00, 8.64825778D+00, InF - 8 8.83458677D+00, 9.16534955D+00, 9.42641791D+00, 9.54731483D+00, InF - 9 9.62177122D+00, 14*0.0D+00, 1.524 / InF - DATA TQ_SnF/ 61023 - 1 1.000000000000, 1.058074909806, 1.147850049148, 1.392949936178, SnF - 2 1.889124839599, 2.126874666933, 2.470800129348, 2.856349831085, SnF - 3 2.998300289127, 3.140275301473, 3.319649754096, 3.448300082505, SnF - 4 3.547149720516, 3.643150060723, 3.833925224311, 3.929675253254, SnF - 5 4.027850094284, 4.172049732911, 4.318974876746, 4.472249891057, SnF - 6 4.658425110852, 4.799975182364, 4.938474825514, 5.129324976396, SnF - 7 5.325349886557, 5.597824929603, 5.843900028555, 5.939149721718, SnF - 8 6.000000000000, 18*0.0D+00/ SnF - DATA Q_SnF/ 61023 - 1 1.73104930D+00, 1.78631548D+00, 1.87242116D+00, 2.11062634D+00, SnF - 2 2.60069603D+00, 2.83825896D+00, 3.20855628D+00, 3.73905030D+00, SnF - 3 3.97782744D+00, 4.24314804D+00, 4.61130944D+00, 4.89104122D+00, SnF - 4 5.11169106D+00, 5.33020135D+00, 5.78485981D+00, 6.03042978D+00, SnF - 5 6.29610120D+00, 6.69958861D+00, 7.09921467D+00, 7.47974904D+00, SnF - 6 7.88396274D+00, 8.15143318D+00, 8.38344894D+00, 8.66414834D+00, SnF - 7 8.91972319D+00, 9.24306002D+00, 9.51666772D+00, 9.61947662D+00, SnF - 8 9.68445171D+00, 18*0.0D+00, 0.404 / SnF - DATA TQ_SbF/ 61023 - 1 1.000000000000, 1.124875006903, 1.323825007917, 1.815500076625, SbF - 2 1.986200153589, 2.149399719977, 2.312949932904, 2.460299978377, SbF - 3 2.569699750275, 2.681750012575, 2.809700352124, 2.998325284875, SbF - 4 3.120675020117, 3.258499905034, 3.405149773596, 3.572425212551, SbF - 5 3.686825119902, 3.802599788038, 3.920475017396, 4.030699888832, SbF - 6 4.202300300192, 4.338549838404, 4.469025071217, 4.598625089917, SbF - 7 4.742600282619, 4.981649900604, 5.129750072069, 5.289175095020, SbF - 8 5.571550019188, 5.815924790257, 5.929300151805, 6.000000000000, SbF - 9 15*0.0D+00/ SbF - DATA Q_SbF/ 61023 - 1 1.88059378D+00, 2.00402337D+00, 2.20138725D+00, 2.69127823D+00, SbF - 2 2.86180815D+00, 3.02592638D+00, 3.19659790D+00, 3.36632063D+00, SbF - 3 3.50945748D+00, 3.67481277D+00, 3.88653568D+00, 4.23365794D+00, SbF - 4 4.47352379D+00, 4.75238814D+00, 5.05739649D+00, 5.41728556D+00, SbF - 5 5.67336843D+00, 5.94448258D+00, 6.23734315D+00, 6.52775154D+00, SbF - 6 6.99479340D+00, 7.35021279D+00, 7.65802975D+00, 7.92638553D+00, SbF - 7 8.18345132D+00, 8.53746048D+00, 8.72740125D+00, 8.91786388D+00, SbF - 8 9.23570250D+00, 9.49908491D+00, 9.61877019D+00, 9.69276484D+00, SbF - 9 15*0.0D+00, 2.433 / SbF - DATA TQ_IF/ 61023 - 1 1.000000000000, 1.135050226147, 1.350724932316, 1.874999983185, IF - 2 2.030249780792, 2.173524866905, 2.388600041937, 2.535099873527, IF - 3 2.742725274642, 2.950374891691, 3.163175260707, 3.344475174646, IF - 4 3.434525308221, 3.519750403437, 3.684275271921, 3.746750254363, IF - 5 3.809850375411, 3.894375331773, 3.990124803811, 4.061275206508, IF - 6 4.131649849078, 4.231899949266, 4.322075125348, 4.519000252482, IF - 7 4.678499984500, 4.849225210664, 5.019100269867, 5.190749746583, IF - 8 5.528749942393, 5.847099925701, 6.000000000000, 16*0.0D+00/ IF - DATA Q_IF/ 61023 - 1 1.40259072D+00, 1.53609221D+00, 1.75011516D+00, 2.27267473D+00, IF - 2 2.42787918D+00, 2.57223724D+00, 2.79878684D+00, 2.96888107D+00, IF - 3 3.24303946D+00, 3.55824884D+00, 3.91817209D+00, 4.24887290D+00, IF - 4 4.42141434D+00, 4.59322905D+00, 4.98447046D+00, 5.16961354D+00, IF - 5 5.37987017D+00, 5.68785797D+00, 6.04817567D+00, 6.30831352D+00, IF - 6 6.55150565D+00, 6.86738917D+00, 7.11907092D+00, 7.57162363D+00, IF - 7 7.86231653D+00, 8.12426125D+00, 8.35344963D+00, 8.56560939D+00, IF - 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00, IF - 9 6.189 / IF - DATA TQ_CsF/ 61023 - 1 1.000000000000, 1.285624854204, 1.679999837588, 1.813150019064, CsF - 2 1.939875038165, 2.274674677439, 2.510150221379, 2.845300204581, CsF - 3 3.074274928977, 3.320099719267, 3.523224919192, 3.654299853476, CsF - 4 3.773974783792, 3.967549723270, 4.102349990465, 4.242825270793, CsF - 5 4.366725142225, 4.728474788159, 4.937000075849, 5.145100444679, CsF - 6 5.629274951627, 5.849175196343, 6.000000000000, 24*0.0D+00/ CsF - DATA Q_CsF/ 61023 - 1 1.58157504D+00, 1.86538612D+00, 2.25869211D+00, 2.39187350D+00, CsF - 2 2.51969950D+00, 2.88469654D+00, 3.19367409D+00, 3.72177042D+00, CsF - 3 4.13050221D+00, 4.60279045D+00, 5.02103161D+00, 5.31047027D+00, CsF - 4 5.59042327D+00, 6.05647048D+00, 6.36349399D+00, 6.64848261D+00, CsF - 5 6.86674723D+00, 7.36618889D+00, 7.60294330D+00, 7.82679941D+00, CsF - 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00, CsF - 7 8.693 / CsF - DATA TQ_BaF/ 61023 - 1 1.000000000000, 1.129675112516, 1.339750156452, 1.780350158983, BaF - 2 1.932799891915, 2.072350186777, 2.274824653015, 2.429325149731, BaF - 3 2.551050014848, 2.670549987181, 2.902025059028, 3.122625402406, BaF - 4 3.342899826225, 3.447025116891, 3.540674842401, 3.666174759988, BaF - 5 3.758474910371, 3.848775114222, 3.937624995427, 4.098625093731, BaF - 6 4.177349804205, 4.263425000847, 4.356549868250, 4.452725303560, BaF - 7 4.645750318223, 4.795549991881, 4.954525015834, 5.111750028511, BaF - 8 5.262874890710, 5.559525316006, 5.813674805421, 5.927749824957, BaF - 9 6.000000000000, 14*0.0D+00/ BaF - DATA Q_BaF/ 61023 - 1 1.81460707D+00, 1.94313072D+00, 2.15194775D+00, 2.59133424D+00, BaF - 2 2.74379145D+00, 2.88460825D+00, 3.09825720D+00, 3.27803261D+00, BaF - 3 3.43446138D+00, 3.60193490D+00, 3.96339237D+00, 4.34576443D+00, BaF - 4 4.75645764D+00, 4.96092146D+00, 5.15374222D+00, 5.43510130D+00, BaF - 5 5.66801558D+00, 5.92298255D+00, 6.19909348D+00, 6.73441065D+00, BaF - 6 6.99468697D+00, 7.26724312D+00, 7.54236855D+00, 7.80221843D+00, BaF - 7 8.25086676D+00, 8.54163581D+00, 8.80887510D+00, 9.04287057D+00, BaF - 8 9.24762562D+00, 9.61165833D+00, 9.89831135D+00, 1.00221528D+01, BaF - 9 1.00994503D+01, 14*0.0D+00, 6.351 / BaF - DATA TQ_LaF/ 61023 - 1 1.000000000000, 1.121124915179, 1.312174984337, 1.829624903091, LaF - 2 1.968500046962, 2.109374772024, 2.436300183673, 2.561925100420, LaF - 3 2.699574880996, 2.896475208140, 3.125449937737, 3.390500269762, LaF - 4 3.672349659945, 3.898349887770, 4.098350033085, 4.279149882262, LaF - 5 4.401900032209, 4.521925120643, 4.610399749296, 4.699799855895, LaF - 6 4.812175059018, 4.911700209042, 5.139625249453, 5.274774668690, LaF - 7 5.410800018331, 5.615599907698, 5.854549604042, 6.000000000000, LaF - 8 19*0.0D+00/ LaF - DATA Q_LaF/ 61023 - 1 1.45688551D+00, 1.57676843D+00, 1.76645187D+00, 2.28225087D+00, LaF - 2 2.42102608D+00, 2.56248810D+00, 2.91083049D+00, 3.06289823D+00, LaF - 3 3.24619215D+00, 3.53889920D+00, 3.91782587D+00, 4.39384583D+00, LaF - 4 4.92873387D+00, 5.37237108D+00, 5.77464774D+00, 6.14575858D+00, LaF - 5 6.39819145D+00, 6.63762134D+00, 6.80392740D+00, 6.95969176D+00, LaF - 6 7.13597473D+00, 7.27481724D+00, 7.54795892D+00, 7.69345254D+00, LaF - 7 7.83535029D+00, 8.04673482D+00, 8.29279348D+00, 8.44209727D+00, LaF - 8 19*0.0D+00, 1.246 / LaF - DATA TQ_HoF/ 61023 - 1 1.000000000000, 1.103249986840, 1.267924951079, 1.789949971196, HoF - 2 2.078425188535, 2.245274937755, 2.503324760913, 2.666024794102, HoF - 3 2.832025356554, 3.114299898653, 3.377474590560, 3.488849948485, HoF - 4 3.608349933951, 3.709225161093, 3.824674850910, 3.922449669118, HoF - 5 4.025599758346, 4.162025275345, 4.237625175253, 4.320524813665, HoF - 6 4.397849970249, 4.478199851372, 4.634925205276, 4.975875242034, HoF - 7 5.130899967016, 5.288375235705, 5.577650320602, 5.834950034034, HoF - 8 6.000000000000, 18*0.0D+00/ HoF - DATA Q_HoF/ 61023 - 1 1.42881968D+00, 1.53091557D+00, 1.69423850D+00, 2.21426815D+00, HoF - 2 2.50269116D+00, 2.67217952D+00, 2.95610063D+00, 3.16169382D+00, HoF - 3 3.39759755D+00, 3.85437376D+00, 4.32954948D+00, 4.54205533D+00, HoF - 4 4.77786260D+00, 4.98577802D+00, 5.24072911D+00, 5.47775000D+00, HoF - 5 5.75062338D+00, 6.13238974D+00, 6.34258613D+00, 6.56378042D+00, HoF - 6 6.75730438D+00, 6.94314211D+00, 7.26000132D+00, 7.78481849D+00, HoF - 7 7.97881611D+00, 8.16242870D+00, 8.48171809D+00, 8.75507445D+00, HoF - 8 8.92704702D+00, 18*0.0D+00, 4.937 / HoF - DATA TQ_YbF/ 61023 - 1 1.000000000000, 1.126850040191, 1.328774901940, 1.808649925588, YbF - 2 1.956074939101, 2.093424936327, 2.438599805189, 2.619724920709, YbF - 3 2.803725020228, 3.037900309053, 3.329774955417, 3.442575118814, YbF - 4 3.551724912282, 3.779174883135, 3.869275015858, 3.962424616667, YbF - 5 4.107949988056, 4.187025089335, 4.272025126978, 4.463499842672, YbF - 6 4.647150084090, 4.794424961072, 4.996775256092, 5.139250169218, YbF - 7 5.295025081416, 5.579500020938, 5.800300142117, 5.924225021693, YbF - 8 6.000000000000, 18*0.0D+00/ YbF - DATA Q_YbF/ 61023 - 1 1.76669447D+00, 1.89228004D+00, 2.09282928D+00, 2.57123524D+00, YbF - 2 2.71864770D+00, 2.85712747D+00, 3.23461081D+00, 3.46924579D+00, YbF - 3 3.73981168D+00, 4.12606763D+00, 4.65863383D+00, 4.87709167D+00, YbF - 4 5.09589410D+00, 5.59555131D+00, 5.82157854D+00, 6.07392962D+00, YbF - 5 6.48964924D+00, 6.71526998D+00, 6.95036706D+00, 7.43371890D+00, YbF - 6 7.82358035D+00, 8.08504254D+00, 8.38729279D+00, 8.57416858D+00, YbF - 7 8.76414579D+00, 9.08920199D+00, 9.32967275D+00, 9.46153120D+00, YbF - 8 9.54128735D+00, 18*0.0D+00, 5.128 / YbF - DATA TQ_LuF/ 61023 - 1 1.000000000000, 1.134250215140, 1.348849889619, 1.868074848912, LuF - 2 2.025249666425, 2.169975051773, 2.391600077325, 2.539874979087, LuF - 3 2.761424985046, 2.976350157438, 3.216099959531, 3.425150179813, LuF - 4 3.524774647339, 3.613300050329, 3.744000056006, 3.826200056048, LuF - 5 3.908625077851, 3.989124927892, 4.151224878590, 4.231574876774, LuF - 6 4.317300075723, 4.406800125191, 4.500699891710, 4.681350077968, LuF - 7 5.007674739923, 5.152725100542, 5.303850059830, 5.445049683121, LuF - 8 5.585649927399, 5.845250232515, 5.939774618372, 6.000000000000, LuF - 9 15*0.0D+00/ LuF - DATA Q_LuF/ 61023 - 1 1.42130872D+00, 1.55408389D+00, 1.76710531D+00, 2.28468502D+00, LuF - 2 2.44179940D+00, 2.58752924D+00, 2.82081464D+00, 2.99315625D+00, LuF - 3 3.28760312D+00, 3.61730471D+00, 4.02804291D+00, 4.41516101D+00, LuF - 4 4.60883862D+00, 4.78856089D+00, 5.07918485D+00, 5.28803980D+00, LuF - 5 5.52410732D+00, 5.77946660D+00, 6.33493545D+00, 6.60960535D+00, LuF - 6 6.88963317D+00, 7.16150611D+00, 7.42074479D+00, 7.84297754D+00, LuF - 7 8.40007369D+00, 8.59553239D+00, 8.78218501D+00, 8.94718157D+00, LuF - 8 9.10568642D+00, 9.38821282D+00, 9.48866835D+00, 9.55214201D+00, LuF - 9 15*0.0D+00, 2.416 / LuF - DATA TQ_HgF/ 61023 - 1 1.000000000000, 1.123999988377, 1.316900102423, 1.832049980782, HgF - 2 1.964100124302, 2.088824891053, 2.412175314075, 2.572625215189, HgF - 3 2.727100020587, 3.101075194208, 3.285349931722, 3.463774890715, HgF - 4 3.553249942759, 3.639475216182, 3.850975205143, 3.940224650610, HgF - 5 4.029674789631, 4.173299827642, 4.312175047646, 4.446575020666, HgF - 6 4.597549845921, 4.696975106283, 4.797499653393, 4.946425008513, HgF - 7 5.075774976199, 5.395275420450, 5.641525086924, 5.834475114732, HgF - 8 5.936500160225, 6.000000000000, 17*0.0D+00/ HgF - DATA Q_HgF/ 61023 - 1 1.72049414D+00, 1.84310453D+00, 2.03449753D+00, 2.54779256D+00, HgF - 2 2.67984150D+00, 2.80569989D+00, 3.15798373D+00, 3.36180985D+00, HgF - 3 3.58137760D+00, 4.19766981D+00, 4.53619329D+00, 4.88322053D+00, HgF - 4 5.06496675D+00, 5.24459231D+00, 5.69096047D+00, 5.87462055D+00, HgF - 5 6.05368997D+00, 6.33493429D+00, 6.61025214D+00, 6.88552490D+00, HgF - 6 7.19656252D+00, 7.39464232D+00, 7.58510905D+00, 7.84598971D+00, HgF - 7 8.05221678D+00, 8.49621745D+00, 8.79499708D+00, 9.01320930D+00, HgF - 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00, 1.961 / HgF - DATA TQ_TlF/ 61023 - 1 1.000000000000, 1.126000026113, 1.326474850914, 1.793675047275, TlF - 2 1.938550025857, 2.073850004421, 2.414799990500, 2.599050175659, TlF - 3 2.785800018940, 3.058550115066, 3.352324999782, 3.477200016296, TlF - 4 3.611700009580, 3.725575284463, 3.830124953467, 3.943324988585, TlF - 5 4.055100291041, 4.201075036395, 4.272675021522, 4.352649954458, TlF - 6 4.499675064028, 4.643100043032, 4.795599983202, 4.951650155510, TlF - 7 5.104224664297, 5.260950078817, 5.558300046726, 5.799350051359, TlF - 8 5.922949753078, 6.000000000000, 17*0.0D+00/ TlF - DATA Q_TlF/ 61023 - 1 1.49953753D+00, 1.62437684D+00, 1.82358727D+00, 2.28945243D+00, TlF - 2 2.43434001D+00, 2.57081134D+00, 2.94371477D+00, 3.18245493D+00, TlF - 3 3.45769920D+00, 3.91272649D+00, 4.45722767D+00, 4.70330261D+00, TlF - 4 4.97951993D+00, 5.22537947D+00, 5.46438183D+00, 5.74257945D+00, TlF - 5 6.04043396D+00, 6.45114612D+00, 6.65041704D+00, 6.86353423D+00, TlF - 6 7.21828065D+00, 7.51600281D+00, 7.78908968D+00, 8.03463689D+00, TlF - 7 8.25139634D+00, 8.45685651D+00, 8.81392209D+00, 9.08273679D+00, TlF - 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00, 3.526 / TlF - DATA TQ_PbF/ 61023 - 1 1.000000000000, 1.107475060417, 1.280450148144, 1.775175095844, PbF - 2 1.931699865162, 2.076475126357, 2.309900407070, 2.453875104312, PbF - 3 2.618650102609, 2.780524838744, 2.987625160424, 3.223575084847, PbF - 4 3.389125161003, 3.562949915899, 3.710674926593, 3.842499723516, PbF - 5 3.972024924992, 4.153499976449, 4.281199999074, 4.449274922150, PbF - 6 4.616750145624, 4.769000235888, 4.972174904872, 5.118650109805, PbF - 7 5.278824932539, 5.569699747098, 5.793724804923, 5.921724791142, PbF - 8 6.000000000000, 18*0.0D+00/ PbF - DATA Q_PbF/ 61023 - 1 2.10505399D+00, 2.20839920D+00, 2.37653938D+00, 2.86459983D+00, PbF - 2 3.02031289D+00, 3.16550489D+00, 3.41064096D+00, 3.57799510D+00, PbF - 3 3.79230179D+00, 4.02833741D+00, 4.36388942D+00, 4.78375864D+00, PbF - 4 5.10009082D+00, 5.45742068D+00, 5.78917348D+00, 6.11077383D+00, PbF - 5 6.44762953D+00, 6.93402165D+00, 7.26526698D+00, 7.66286545D+00, PbF - 6 8.00531406D+00, 8.27240340D+00, 8.57758438D+00, 8.77269732D+00, PbF - 7 8.97115321D+00, 9.30750643D+00, 9.55318215D+00, 9.68996054D+00, PbF - 8 9.77259800D+00, 18*0.0D+00, 3.028 / PbF - DATA TQ_LiNa/ 61023 - 1 1.000000000000, 1.111400173935, 1.282899814853, 1.664649956788, LiNa - 2 1.878375077575, 2.019450346867, 2.166799663631, 2.364074930224, LiNa - 3 2.559750360866, 2.743525138642, 2.926849884862, 3.076475131597, LiNa - 4 3.263625050135, 3.343725008731, 3.416624697866, 3.619699945787, LiNa - 5 3.730624691088, 3.839525046765, 4.070974917042, 4.302274819651, LiNa - 6 4.490424855604, 4.683525109326, 4.878599821331, 5.080725080187, LiNa - 7 5.501549748610, 5.823800003753, 6.000000000000, 20*0.0D+00/ LiNa - DATA Q_LiNa/ 61023 - 1 1.25451935D+00, 1.36405553D+00, 1.53347742D+00, 1.91288409D+00, LiNa - 2 2.12928173D+00, 2.28015177D+00, 2.45193808D+00, 2.71284883D+00, LiNa - 3 3.00850527D+00, 3.31578471D+00, 3.64615241D+00, 3.93223369D+00, LiNa - 4 4.31784320D+00, 4.49538227D+00, 4.66282037D+00, 5.13608850D+00, LiNa - 5 5.38173339D+00, 5.60598968D+00, 6.02327521D+00, 6.37301668D+00, LiNa - 6 6.62274801D+00, 6.85742735D+00, 7.07970409D+00, 7.29981891D+00, LiNa - 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00, LiNa - 8 1.759 / LiNa - DATA TQ_AsP/ 61023 - 1 1.000000000000, 1.139749870261, 1.365574794308, 1.865674800560, AsP - 2 2.019750411297, 2.163425226108, 2.520725333109, 2.696775077608, AsP - 3 2.871375177417, 3.179275135091, 3.496950297409, 3.628049693391, AsP - 4 3.750974827457, 3.860299728436, 3.972299878024, 4.071224969472, AsP - 5 4.174725135627, 4.315974786096, 4.387899892918, 4.466174967273, AsP - 6 4.604424631003, 4.736975079769, 4.906525046484, 5.048149798183, AsP - 7 5.194899719728, 5.336324825960, 5.600225355060, 5.826550129398, AsP - 8 5.933325062916, 6.000000000000, 17*0.0D+00/ AsP - DATA Q_AsP/ 61023 - 1 1.56249981D+00, 1.70115187D+00, 1.92581160D+00, 2.42479934D+00, AsP - 2 2.57886264D+00, 2.72353397D+00, 3.11336285D+00, 3.34084167D+00, AsP - 3 3.59557776D+00, 4.10631047D+00, 4.69340868D+00, 4.94932083D+00, AsP - 4 5.19675573D+00, 5.42561825D+00, 5.67566202D+00, 5.91799350D+00, AsP - 5 6.19747558D+00, 6.60565289D+00, 6.81189940D+00, 7.02615986D+00, AsP - 6 7.36668211D+00, 7.64421074D+00, 7.93985384D+00, 8.14994573D+00, AsP - 7 8.34495626D+00, 8.51916462D+00, 8.82342847D+00, 9.07133136D+00, AsP - 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00, 2.590 / AsP - DATA TQ_SbP/ 61023 - 1 1.000000000000, 1.358325108317, 1.809549937193, 1.955124920985, SbP - 2 2.091824848729, 2.431924971884, 2.604374648379, 2.775099640033, SbP - 3 3.092824819146, 3.417074620643, 3.551424961719, 3.675000188974, SbP - 4 3.786700215769, 3.906275008103, 4.009050032199, 4.118325151889, SbP - 5 4.261924897181, 4.341674875335, 4.427674808290, 4.568549929729, SbP - 6 4.704550002999, 5.037650363924, 5.180750187230, 5.330024929875, SbP - 7 5.600700273945, 5.829075079706, 5.934175238405, 6.000000000000, SbP - 8 19*0.0D+00/ SbP - DATA Q_SbP/ 61023 - 1 1.69773470D+00, 2.05443165D+00, 2.50488623D+00, 2.65051439D+00, SbP - 2 2.78835100D+00, 3.15934659D+00, 3.38069948D+00, 3.62769506D+00, SbP - 3 4.15196807D+00, 4.74971636D+00, 5.01107514D+00, 5.25829099D+00, SbP - 4 5.48921465D+00, 5.74984598D+00, 5.99116672D+00, 6.26746270D+00, SbP - 5 6.64850047D+00, 6.85845191D+00, 7.07609971D+00, 7.40272911D+00, SbP - 6 7.67774162D+00, 8.21079308D+00, 8.39981741D+00, 8.58307542D+00, SbP - 7 8.89370616D+00, 9.14261225D+00, 9.25445967D+00, 9.32383465D+00, SbP - 8 19*0.0D+00, 2.484 / SbP - DATA TQ_BeS/ 61023 - 1 1.000000000000, 1.075924835842, 1.193325128143, 1.533524827540, BeS - 2 2.121225141670, 2.265025341902, 2.403025055303, 2.733149957719, BeS - 3 2.923624898216, 3.097524859364, 3.206775295604, 3.316574908184, BeS - 4 3.498925171000, 3.578600165995, 3.662675350744, 3.769550366948, BeS - 5 3.868400164181, 4.022150116164, 4.172649687157, 4.267624964207, BeS - 6 4.365274819366, 4.476900062935, 4.580675070708, 4.895200434886, BeS - 7 5.066549918407, 5.236900058758, 5.552549783353, 5.816749968006, BeS - 8 5.929225135990, 6.000000000000, 17*0.0D+00/ BeS - DATA Q_BeS/ 61023 - 1 9.62368670D-01, 1.03564814D+00, 1.14977576D+00, 1.48428488D+00, BeS - 2 2.06862142D+00, 2.21236134D+00, 2.35166819D+00, 2.71355805D+00, BeS - 3 2.96120755D+00, 3.21827436D+00, 3.39478012D+00, 3.58547264D+00, BeS - 4 3.94714503D+00, 4.13124366D+00, 4.34656272D+00, 4.65060416D+00, BeS - 5 4.95594538D+00, 5.45273230D+00, 5.92731643D+00, 6.20464180D+00, BeS - 6 6.46550081D+00, 6.73178757D+00, 6.95039131D+00, 7.48100586D+00, BeS - 7 7.71594856D+00, 7.92901909D+00, 8.29295999D+00, 8.57959442D+00, BeS - 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00, 2.439 / BeS - DATA TQ_BS/ 61023 - 1 1.000000000000, 1.135500149987, 1.352474972840, 2.011150032920, BS - 2 2.209325165169, 2.399749648894, 2.539275083395, 2.680275261854, BS - 3 2.869874912712, 3.034974843933, 3.203825128319, 3.374275127538, BS - 4 3.536425149929, 3.652850108041, 3.776900037095, 3.903375002250, BS - 5 3.999450092368, 4.091549893021, 4.238125094755, 4.312200043550, BS - 6 4.388575042314, 4.489299886104, 4.586024855264, 4.767724970119, BS - 7 5.037400367760, 5.179975308652, 5.321174951451, 5.592649752649, BS - 8 5.810850285277, 5.927524777511, 6.000000000000, 16*0.0D+00/ BS - DATA Q_BS/ 61023 - 1 1.26094606D+00, 1.39200028D+00, 1.60421778D+00, 2.25727096D+00, BS - 2 2.45495052D+00, 2.64566418D+00, 2.78802645D+00, 2.93898032D+00, BS - 3 3.16353670D+00, 3.38604861D+00, 3.64067868D+00, 3.92267620D+00, BS - 4 4.21232192D+00, 4.43674952D+00, 4.70107139D+00, 5.01043328D+00, BS - 5 5.27746477D+00, 5.55695316D+00, 6.02656246D+00, 6.26267615D+00, BS - 6 6.49794523D+00, 6.78949313D+00, 7.04584118D+00, 7.46383182D+00, BS - 7 7.95871140D+00, 8.17820992D+00, 8.37641347D+00, 8.72073147D+00, BS - 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00, BS - 9 2.589 / BS - DATA TQ_MgS/ 61023 - 1 1.000000000000, 1.123499977791, 1.321525192782, 1.782499786668, MgS - 2 1.943050133937, 2.089725081096, 2.334125182113, 2.484974678255, MgS - 3 2.615974968656, 2.744125036642, 3.024174767133, 3.285900044371, MgS - 4 3.524849634185, 3.745424969671, 3.867075226302, 3.983724859857, MgS - 5 4.162150301855, 4.296699776413, 4.443774888584, 4.582225391464, MgS - 6 4.938374842048, 5.095850126899, 5.255350060878, 5.563724788310, MgS - 7 5.773474869611, 5.915024949634, 6.000000000000, 20*0.0D+00/ MgS - DATA Q_MgS/ 61023 - 1 1.42094537D+00, 1.54307299D+00, 1.73958089D+00, 2.19891312D+00, MgS - 2 2.35932312D+00, 2.50677540D+00, 2.76382007D+00, 2.94018130D+00, MgS - 3 3.10982139D+00, 3.29189003D+00, 3.74102175D+00, 4.21201514D+00, MgS - 4 4.67715548D+00, 5.14398696D+00, 5.42606368D+00, 5.71469038D+00, MgS - 5 6.17166160D+00, 6.50282582D+00, 6.82949842D+00, 7.09648934D+00, MgS - 6 7.63649186D+00, 7.83484388D+00, 8.02364996D+00, 8.36895284D+00, MgS - 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00, MgS - 8 0.839 / MgS - DATA TQ_AlS/ 61023 - 1 1.000000000000, 1.125850023628, 1.328049882424, 1.804324819082, AlS - 2 1.982625076761, 2.143750191011, 2.406775107370, 2.559525314363, AlS - 3 2.724675297365, 2.885675112195, 3.090924995921, 3.362500191897, AlS - 4 3.475700266540, 3.575374883482, 3.719050051669, 3.821449994637, AlS - 5 3.941749976060, 4.056775003926, 4.221824951762, 4.355499656706, AlS - 6 4.526349914942, 4.696299965986, 5.003274746915, 5.150874788713, AlS - 7 5.306300088328, 5.584175173932, 5.801749895775, 5.924225021693, AlS - 8 6.000000000000, 18*0.0D+00/ AlS - DATA Q_AlS/ 61023 - 1 1.70304761D+00, 1.82743722D+00, 2.02802818D+00, 2.50255507D+00, AlS - 2 2.68064964D+00, 2.84241131D+00, 3.11887942D+00, 3.29827967D+00, AlS - 3 3.51607041D+00, 3.75368916D+00, 4.08933739D+00, 4.57902258D+00, AlS - 4 4.79628794D+00, 4.99465276D+00, 5.29762106D+00, 5.53199759D+00, AlS - 5 5.83151967D+00, 6.13915554D+00, 6.59648926D+00, 6.95746019D+00, AlS - 6 7.37783234D+00, 7.73683457D+00, 8.25495321D+00, 8.46331665D+00, AlS - 7 8.66526629D+00, 8.99737346D+00, 9.24065826D+00, 9.37327626D+00, AlS - 8 9.45413632D+00, 18*0.0D+00, 2.806 / AlS - DATA TQ_SiS/ 61023 - 1 1.000000000000, 1.144074961819, 1.375050008939, 1.938675027018, SiS - 2 2.106274803601, 2.257974791479, 2.483499902609, 2.641700062816, SiS - 3 2.876749704798, 3.119299988514, 3.351200188182, 3.576150055446, SiS - 4 3.672974739817, 3.774824647214, 3.861875064243, 3.952250283292, SiS - 5 4.005050092039, 4.055650196765, 4.173599892480, 4.229674581929, SiS - 6 4.306025130630, 4.383249858326, 4.472449856439, 4.562999930570, SiS - 7 4.751974678652, 4.878349765149, 5.023574853872, 5.165874813136, SiS - 8 5.313674796332, 5.592024802233, 5.846724987893, 5.939724626639, SiS - 9 6.000000000000, 14*0.0D+00/ SiS - DATA Q_SiS/ 61023 - 1 1.36719528D+00, 1.50949040D+00, 1.73860838D+00, 2.30038454D+00, SiS - 2 2.46790351D+00, 2.62061013D+00, 2.85812281D+00, 3.04299363D+00, SiS - 3 3.35963027D+00, 3.73957160D+00, 4.14365497D+00, 4.56444009D+00, SiS - 4 4.75344632D+00, 4.96028416D+00, 5.15168697D+00, 5.38143890D+00, SiS - 5 5.53788761D+00, 5.70493510D+00, 6.14258490D+00, 6.35962585D+00, SiS - 6 6.64871862D+00, 6.92436964D+00, 7.21582402D+00, 7.48108936D+00, SiS - 7 7.94604461D+00, 8.20308898D+00, 8.45920465D+00, 8.68004287D+00, SiS - 8 8.88672649D+00, 9.23478264D+00, 9.52461846D+00, 9.62621337D+00, SiS - 9 9.69117333D+00, 14*0.0D+00, 2.679 / SiS - DATA TQ_PS/ 61023 - 1 1.000000000000, 1.110625155617, 1.289724942521, 1.694425167396, PS - 2 1.810599957639, 1.927899785529, 2.080800102610, 2.235974871815, PS - 3 2.463324797826, 2.678950081801, 3.029324857968, 3.380225069137, PS - 4 3.526474934360, 3.663725165040, 3.790999807626, 3.929400193957, PS - 5 4.032925211305, 4.143100042035, 4.305675189604, 4.390575258545, PS - 6 4.480949758763, 4.615874959833, 4.745650018015, 4.939474660177, PS - 7 5.145125440562, 5.269425329645, 5.391825035516, 5.594250099159, PS - 8 5.863999932477, 6.000000000000, 17*0.0D+00/ PS - DATA Q_PS/ 61023 - 1 1.69585598D+00, 1.80098348D+00, 1.97366753D+00, 2.37079528D+00, PS - 2 2.48612754D+00, 2.60407091D+00, 2.76365812D+00, 2.93861496D+00, PS - 3 3.22816673D+00, 3.54184689D+00, 4.12348502D+00, 4.77027978D+00, PS - 4 5.05294181D+00, 5.32451566D+00, 5.58399275D+00, 5.88169309D+00, PS - 5 6.12134868D+00, 6.39447838D+00, 6.81684578D+00, 7.03521874D+00, PS - 6 7.25870728D+00, 7.56701803D+00, 7.82947525D+00, 8.15924977D+00, PS - 7 8.44532269D+00, 8.59817048D+00, 8.74018030D+00, 8.96461635D+00, PS - 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00, 2.790 / PS - DATA TQ_CaS/ 61023 - 1 1.000000000000, 1.127750058032, 1.331299960803, 1.784799831926, CaS - 2 1.926349963439, 2.059400301044, 2.396225244906, 2.570574823885, CaS - 3 2.746450199409, 3.003824862119, 3.314499671670, 3.434700344482, CaS - 4 3.549100004819, 3.785274899140, 3.904449826483, 4.018975255073, CaS - 5 4.194649759092, 4.326500123487, 4.484324778947, 4.633374870756, CaS - 6 4.976375158879, 5.127099633724, 5.284299958713, 5.574499900865, CaS - 7 5.792974648388, 5.921574816858, 6.000000000000, 20*0.0D+00/ CaS - DATA Q_CaS/ 61023 - 1 1.59957069D+00, 1.72639061D+00, 1.92893181D+00, 2.38140866D+00, CaS - 2 2.52300464D+00, 2.65720831D+00, 3.02477262D+00, 3.24872735D+00, CaS - 3 3.50406981D+00, 3.92544202D+00, 4.49142090D+00, 4.72373111D+00, CaS - 4 4.95213643D+00, 5.46097386D+00, 5.74818321D+00, 6.04460514D+00, CaS - 5 6.51710434D+00, 6.86006638D+00, 7.23127995D+00, 7.53364965D+00, CaS - 6 8.08094683D+00, 8.27971457D+00, 8.47273242D+00, 8.80629497D+00, CaS - 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00, CaS - 8 3.208 / CaS - DATA TQ_ScS/ 61023 - 1 1.000000000000, 1.132975182043, 1.350249921316, 1.804874832569, ScS - 2 1.966900195972, 2.117175220686, 2.364174914340, 2.509675175154, ScS - 3 2.651950033877, 2.787500384878, 3.024174767133, 3.303625012611, ScS - 4 3.422624696619, 3.531425038023, 3.789650036220, 3.916249761337, ScS - 5 4.029924747897, 4.204300042770, 4.335999876675, 4.502199637821, ScS - 6 4.659199989571, 4.974675318052, 5.131024944609, 5.298549879549, ScS - 7 5.586274824523, 5.845800141300, 5.939224709317, 6.000000000000, ScS - 8 19*0.0D+00/ ScS - DATA Q_ScS/ 61023 - 1 1.89875620D+00, 2.03075759D+00, 2.24696279D+00, 2.70052049D+00, ScS - 2 2.86243545D+00, 3.01343296D+00, 3.27281728D+00, 3.44215389D+00, ScS - 3 3.62569719D+00, 3.81841781D+00, 4.19312992D+00, 4.68406887D+00, ScS - 4 4.90518529D+00, 5.11362259D+00, 5.64435786D+00, 5.93050306D+00, ScS - 5 6.20221886D+00, 6.63138278D+00, 6.94600802D+00, 7.31016634D+00, ScS - 6 7.61368983D+00, 8.12036841D+00, 8.33412088D+00, 8.54491751D+00, ScS - 7 8.87793174D+00, 9.15940370D+00, 9.25804774D+00, 9.32166692D+00, ScS - 8 19*0.0D+00, 3.743 / ScS - DATA TQ_TiS/ 61023 - 1 1.000000000000, 1.089475150553, 1.201549842329, 1.331999974742, TiS - 2 1.534174842546, 1.702749874969, 1.866224811971, 2.040374906019, TiS - 3 2.186200197371, 2.312475016637, 2.476100189864, 2.625274954355, TiS - 4 2.882674734116, 3.102000034240, 3.301874875101, 3.418299722179, TiS - 5 3.526574956495, 3.754625030953, 3.888249967730, 4.011000070713, TiS - 6 4.203450184669, 4.340874999418, 4.484149808738, 4.618200182854, TiS - 7 4.987150106352, 5.137324826301, 5.297249706749, 5.582600440331, TiS - 8 5.834875046776, 6.000000000000, 17*0.0D+00/ TiS - DATA Q_TiS/ 61023 - 1 1.86822166D+00, 1.95232660D+00, 2.05915209D+00, 2.18578288D+00, TiS - 2 2.39177844D+00, 2.58177833D+00, 2.78775132D+00, 3.02685873D+00, TiS - 3 3.23504375D+00, 3.41805249D+00, 3.66074854D+00, 3.89162393D+00, TiS - 4 4.31854283D+00, 4.71003709D+00, 5.08529337D+00, 5.31147243D+00, TiS - 5 5.52821247D+00, 6.01895068D+00, 6.33940549D+00, 6.65793105D+00, TiS - 6 7.17972392D+00, 7.53587465D+00, 7.86740046D+00, 8.13400827D+00, TiS - 7 8.69028953D+00, 8.87181146D+00, 9.05297420D+00, 9.36214642D+00, TiS - 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00, 1.736 / TiS - DATA TQ_CrS/ 61023 - 1 1.000000000000, 1.300700060088, 1.850649915324, 2.116675113850, CrS - 2 2.261050049035, 2.490199824639, 2.639800297671, 2.792974641935, CrS - 3 3.298874951156, 3.528250031802, 3.769225295452, 3.890350297296, CrS - 4 4.009275081105, 4.339675068625, 4.510000229761, 4.675100189429, CrS - 5 4.851250170731, 5.101050194076, 5.326050035644, 5.585125013815, CrS - 6 5.808525114678, 5.926549929076, 6.000000000000, 24*0.0D+00/ CrS - DATA Q_CrS/ 61023 - 1 1.54086976D+00, 1.83946468D+00, 2.38790347D+00, 2.65416814D+00, CrS - 2 2.80140570D+00, 3.05286280D+00, 3.23854562D+00, 3.45062674D+00, CrS - 3 4.29051526D+00, 4.72299439D+00, 5.20949515D+00, 5.46998141D+00, CrS - 4 5.73468958D+00, 6.47241241D+00, 6.82463859D+00, 7.13408007D+00, CrS - 5 7.42818660D+00, 7.79134040D+00, 8.07916200D+00, 8.38128633D+00, CrS - 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00, CrS - 7 1.649 / CrS - DATA TQ_CuS/ 61023 - 1 1.000000000000, 1.096699836590, 1.252275061566, 1.692675115283, CuS - 2 1.822475250209, 1.959375033160, 2.076975229630, 2.227749902995, CuS - 3 2.327125257811, 2.436325179385, 2.574124966500, 2.764200179270, CuS - 4 2.922124722605, 3.103424793974, 3.290149948136, 3.472699877482, CuS - 5 3.735224703373, 3.848725103802, 3.962649637055, 4.137299841677, CuS - 6 4.264650263702, 4.372125334216, 4.479199687264, 4.648274900381, CuS - 7 4.869050058906, 5.041699689860, 5.234999657221, 5.499525094491, CuS - 8 5.728374832890, 5.898674852935, 6.000000000000, 16*0.0D+00/ CuS - DATA Q_CuS/ 61023 - 1 1.88205231D+00, 1.97562550D+00, 2.12742065D+00, 2.56222222D+00, CuS - 2 2.69128988D+00, 2.82858293D+00, 2.95011528D+00, 3.11932702D+00, CuS - 3 3.24496959D+00, 3.39950054D+00, 3.61909449D+00, 3.95760828D+00, CuS - 4 4.25877159D+00, 4.61651839D+00, 4.99265490D+00, 5.36631793D+00, CuS - 5 5.92164347D+00, 6.17432674D+00, 6.43586841D+00, 6.83918702D+00, CuS - 6 7.12038377D+00, 7.34058713D+00, 7.54060335D+00, 7.81692745D+00, CuS - 7 8.12094068D+00, 8.33165552D+00, 8.55296938D+00, 8.84218542D+00, CuS - 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00, CuS - 9 2.047 / CuS - DATA TQ_GeS/ 61023 - 1 1.000000000000, 1.138599840225, 1.362625160538, 1.851099921023, GeS - 2 2.003974901572, 2.146250235652, 2.363175073177, 2.501624728420, GeS - 3 2.680200274529, 2.857425068923, 3.164700000042, 3.481874950945, GeS - 4 3.613300050329, 3.735824827240, 3.845600169103, 3.961874714208, GeS - 5 4.057749932010, 4.159549922143, 4.299975204610, 4.373025325652, GeS - 6 4.452575328537, 4.599300243124, 4.742875236297, 5.047999765184, GeS - 7 5.195099724633, 5.339800101963, 5.605574681342, 5.847099925701, GeS - 8 5.940349655064, 6.000000000000, 17*0.0D+00/ GeS - DATA Q_GeS/ 61023 - 1 1.57594567D+00, 1.71348945D+00, 1.93639049D+00, 2.42379824D+00, GeS - 2 2.57667316D+00, 2.71999192D+00, 2.94820510D+00, 3.10816206D+00, GeS - 3 3.33936826D+00, 3.59878307D+00, 4.10977402D+00, 4.69646922D+00, GeS - 4 4.95299371D+00, 5.19933282D+00, 5.42836781D+00, 5.68666252D+00, GeS - 5 5.91957231D+00, 6.19012610D+00, 6.58743875D+00, 6.79291629D+00, GeS - 6 7.00756993D+00, 7.36648598D+00, 7.66723929D+00, 8.17400448D+00, GeS - 7 8.37587017D+00, 8.55861508D+00, 8.86909915D+00, 9.13439294D+00, GeS - 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00, 0.666 / GeS - DATA TQ_AsS/ 61023 - 1 1.000000000000, 1.150675113659, 1.414649943354, 1.854224984004, AsS - 2 2.005125102688, 2.148924797364, 2.356374833867, 2.498175288810, AsS - 3 2.653325008918, 2.805675183831, 3.094825232240, 3.408950019304, AsS - 4 3.526099851356, 3.645725319634, 3.752949673628, 3.870975094666, AsS - 5 3.987675178250, 4.099425270156, 4.275099645999, 4.403649962554, AsS - 6 4.542674565592, 4.671299865470, 5.008849983610, 5.159824863799, AsS - 7 5.312549985976, 5.588574850450, 5.821174944394, 5.931450063456, AsS - 8 6.000000000000, 18*0.0D+00/ AsS - DATA Q_AsS/ 61023 - 1 2.19375155D+00, 2.33995394D+00, 2.59901731D+00, 3.03490357D+00, AsS - 2 3.18535317D+00, 3.33001525D+00, 3.54823846D+00, 3.71207462D+00, AsS - 3 3.91155211D+00, 4.12987655D+00, 4.59924874D+00, 5.17073457D+00, AsS - 4 5.39641228D+00, 5.63405801D+00, 5.85567581D+00, 6.11479269D+00, AsS - 5 6.39353188D+00, 6.68303159D+00, 7.16047916D+00, 7.49586293D+00, AsS - 6 7.81995261D+00, 8.07769922D+00, 8.60044395D+00, 8.79075873D+00, AsS - 7 8.97042761D+00, 9.27803366D+00, 9.52749653D+00, 9.64362157D+00, AsS - 8 9.71524442D+00, 18*0.0D+00, 2.469 / AsS - DATA TQ_SeS/ 61023 - 1 1.000000000000, 1.154975199169, 1.514149844284, 1.686774967158, SeS - 2 1.878475080888, 2.030974937602, 2.267124997347, 2.606824938261, SeS - 3 2.819549777406, 3.053324950047, 3.320024703276, 3.472224879505, SeS - 4 3.613849964271, 3.737675144455, 3.871075115354, 3.974375251634, SeS - 5 4.086049868657, 4.243850099894, 4.325324873211, 4.412325344433, SeS - 6 4.547174730867, 4.679150123866, 4.865574892413, 5.059000208552, SeS - 7 5.201500142828, 5.343724992460, 5.567300079925, 5.856499854301, SeS - 8 6.000000000000, 18*0.0D+00/ SeS - DATA Q_SeS/ 61023 - 1 2.07030938D+00, 2.22416962D+00, 2.58194741D+00, 2.75515049D+00, SeS - 2 2.95417545D+00, 3.12489167D+00, 3.41941823D+00, 3.90934313D+00, SeS - 3 4.25628495D+00, 4.66826368D+00, 5.16836600D+00, 5.46525301D+00, SeS - 4 5.74870724D+00, 6.00382923D+00, 6.29247118D+00, 6.53288739D+00, SeS - 5 6.81290822D+00, 7.22953245D+00, 7.44221865D+00, 7.65970595D+00, SeS - 6 7.96858833D+00, 8.23361675D+00, 8.54972392D+00, 8.82244909D+00, SeS - 7 9.00005219D+00, 9.16566756D+00, 9.41311033D+00, 9.72113003D+00, SeS - 8 9.87088957D+00, 18*0.0D+00, 2.680 / SeS - DATA TQ_SrS/ 61023 - 1 1.000000000000, 1.331824971257, 1.734525127089, 1.869449873991, SrS - 2 1.996624927819, 2.313674804704, 2.490774946022, 2.668324726741, SrS - 3 2.969500162522, 3.292774603802, 3.555600210253, 3.797574675980, SrS - 4 3.924800146705, 4.053349946027, 4.258599930061, 4.377524591647, SrS - 5 4.505025103068, 4.627074658431, 4.823075139799, 4.962124693452, SrS - 6 5.115949971234, 5.266500093234, 5.565424664854, 5.770975278432, SrS - 7 5.913675178773, 6.000000000000, 21*0.0D+00/ SrS - DATA Q_SrS/ 61023 - 1 1.76355357D+00, 2.09405925D+00, 2.49613322D+00, 2.63119979D+00, SrS - 2 2.75972227D+00, 3.10574136D+00, 3.33211798D+00, 3.58901728D+00, SrS - 3 4.08527296D+00, 4.67992550D+00, 5.19887028D+00, 5.71279485D+00, SrS - 4 6.00629657D+00, 6.32047352D+00, 6.83601976D+00, 7.12184062D+00, SrS - 5 7.40287773D+00, 7.64291438D+00, 7.97513715D+00, 8.18118181D+00, SrS - 6 8.39009560D+00, 8.58104749D+00, 8.93343486D+00, 9.16148737D+00, SrS - 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00, 2.434 / SrS - DATA TQ_YS/ 61023 - 1 1.000000000000, 1.347474858370, 1.750199993599, 1.909599823036, YS - 2 2.055550210450, 2.294700014269, 2.434250248303, 2.590300109457, YS - 3 2.733549888462, 3.048574882199, 3.268475131731, 3.386749923193, YS - 4 3.494175035003, 3.656450029684, 3.762774856416, 3.872100327402, YS - 5 3.981374833016, 4.126899680696, 4.288500199742, 4.472874925984, YS - 6 4.651925043512, 4.963474828509, 5.120224939282, 5.296149891978, YS - 7 5.583700254275, 5.838674863188, 5.936700127090, 6.000000000000, YS - 8 19*0.0D+00/ YS - DATA Q_YS/ 61023 - 1 2.06277603D+00, 2.40886180D+00, 2.81090421D+00, 2.97024797D+00, YS - 2 3.11698707D+00, 3.36805674D+00, 3.52965772D+00, 3.73039026D+00, YS - 3 3.93475615D+00, 4.44345705D+00, 4.83409251D+00, 5.05258245D+00, YS - 4 5.25584620D+00, 5.57614596D+00, 5.80002460D+00, 6.04496378D+00, YS - 5 6.30304595D+00, 6.65678494D+00, 7.04231550D+00, 7.44796857D+00, YS - 6 7.79539275D+00, 8.29923479D+00, 8.51603165D+00, 8.73935106D+00, YS - 7 9.07399862D+00, 9.35164049D+00, 9.45543932D+00, 9.52183829D+00, YS - 8 19*0.0D+00, 2.755 / YS - DATA TQ_SnS/ 61023 - 1 1.000000000000, 1.371524926496, 1.798000144057, 1.949499890314, SnS - 2 2.089224975517, 2.289774985578, 2.438774777720, 2.660299922702, SnS - 3 2.872300368777, 3.153000076892, 3.427049855371, 3.555800176383, SnS - 4 3.682399891709, 3.776399927095, 3.893900230838, 3.977874908857, SnS - 5 4.065799739455, 4.207400438402, 4.279149882262, 4.357525055577, SnS - 6 4.443799884406, 4.532225222144, 4.713999947854, 4.856274818820, SnS - 7 5.008774968055, 5.161425139725, 5.307074955138, 5.587574638763, SnS - 8 5.841499884104, 5.937824940813, 6.000000000000, 16*0.0D+00/ SnS - DATA Q_SnS/ 61023 - 1 1.70939257D+00, 2.07929870D+00, 2.50507766D+00, 2.65664656D+00, SnS - 2 2.79765255D+00, 3.00908673D+00, 3.18171197D+00, 3.47495636D+00, SnS - 3 3.79831645D+00, 4.27903904D+00, 4.78998279D+00, 5.04124912D+00, SnS - 4 5.29671144D+00, 5.49633866D+00, 5.77080254D+00, 5.99350051D+00, SnS - 5 6.25277931D+00, 6.70351126D+00, 6.93163055D+00, 7.17087144D+00, SnS - 6 7.41702925D+00, 7.64821155D+00, 8.05835595D+00, 8.32748909D+00, SnS - 7 8.57786683D+00, 8.79985600D+00, 8.99283083D+00, 9.33104585D+00, SnS - 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00, SnS - 9 3.040 / SnS - DATA TQ_TeS/ 61023 - 1 1.000000000000, 1.364599846834, 1.790124975528, 1.936874999487, TeS - 2 2.073675032226, 2.413150272332, 2.618225174523, 2.810200383053, TeS - 3 3.069999694517, 3.363025098885, 3.486124889543, 3.614174913419, TeS - 4 3.707100358932, 3.816624921246, 3.898599847146, 3.985049659941, TeS - 5 4.125999824935, 4.196850096691, 4.274074782467, 4.359774689243, TeS - 6 4.447775172554, 4.629975126586, 4.758599931942, 4.899949606953, TeS - 7 5.051524933289, 5.205199976671, 5.660725007605, 5.870600016915, TeS - 8 5.949249940070, 6.000000000000, 17*0.0D+00/ TeS - DATA Q_TeS/ 61023 - 1 1.72449499D+00, 2.08755089D+00, 2.51239592D+00, 2.65922565D+00, TeS - 2 2.79728943D+00, 3.16901694D+00, 3.43686098D+00, 3.72352346D+00, TeS - 3 4.15876610D+00, 4.69785599D+00, 4.93617085D+00, 5.19184270D+00, TeS - 4 5.38538160D+00, 5.63115454D+00, 5.83503535D+00, 6.07071027D+00, TeS - 5 6.48138754D+00, 6.68680615D+00, 6.90193438D+00, 7.12592211D+00, TeS - 6 7.33823255D+00, 7.72505316D+00, 7.96359657D+00, 8.20176434D+00, TeS - 7 8.43616378D+00, 8.65636243D+00, 9.23300854D+00, 9.47199131D+00, TeS - 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00, 1.767 / TeS - DATA TQ_BaS/ 61023 - 1 1.000000000000, 1.348699886240, 1.726749952094, 1.868374854384, BaS - 2 1.999499989061, 2.179125120783, 2.325900004870, 2.554700235589, BaS - 3 2.789125120442, 3.030824919618, 3.256399873980, 3.358324944167, BaS - 4 3.457725429500, 3.589049955732, 3.661600192121, 3.730349632597, BaS - 5 3.794524985632, 3.896925126791, 3.980549664589, 4.063949757317, BaS - 6 4.145550361864, 4.248050350373, 4.355599676853, 4.569074841679, BaS - 7 4.723925160620, 4.893900224302, 5.061275206004, 5.229774584545, BaS - 8 5.551449941167, 5.861725025133, 5.944749734512, 6.000000000000, BaS - 9 15*0.0D+00/ BaS - DATA Q_BaS/ 61023 - 1 1.83070475D+00, 2.17823928D+00, 2.55579981D+00, 2.69761002D+00, BaS - 2 2.83032176D+00, 3.02017846D+00, 3.18979704D+00, 3.49236519D+00, BaS - 3 3.85241216D+00, 4.26683979D+00, 4.68251877D+00, 4.87799321D+00, BaS - 4 5.07526788D+00, 5.35920892D+00, 5.53788575D+00, 5.72674876D+00, BaS - 5 5.91984527D+00, 6.25116809D+00, 6.52884077D+00, 6.80041256D+00, BaS - 6 7.05434802D+00, 7.35175893D+00, 7.63563420D+00, 8.11621033D+00, BaS - 7 8.40545790D+00, 8.67941191D+00, 8.91709676D+00, 9.13435936D+00, BaS - 8 9.51144819D+00, 9.84866993D+00, 9.93630281D+00, 9.99418315D+00, BaS - 9 15*0.0D+00, 1.938 / BaS - DATA TQ_LaS/ 61023 - 1 1.000000000000, 1.363150077148, 1.779800213872, 1.923775158812, LaS - 2 2.058625136265, 2.393850210488, 2.579574998470, 2.768100050127, LaS - 3 3.039775016587, 3.206150165431, 3.365724905152, 3.495875075718, LaS - 4 3.613175069887, 3.884875212876, 4.027400131954, 4.152300100269, LaS - 5 4.251124816633, 4.352449987699, 4.484399766180, 4.602299993600, LaS - 6 4.717774777679, 5.069199829390, 5.206975333248, 5.354874554310, LaS - 7 5.614624842190, 5.863550010936, 6.000000000000, 20*0.0D+00/ LaS - DATA Q_LaS/ 61023 - 1 2.07819211D+00, 2.43998044D+00, 2.85603797D+00, 3.00010089D+00, LaS - 2 3.13617087D+00, 3.50223678D+00, 3.74175728D+00, 4.01814394D+00, LaS - 3 4.46749814D+00, 4.76552807D+00, 5.06368981D+00, 5.31497796D+00, LaS - 4 5.54907964D+00, 6.13886280D+00, 6.48692549D+00, 6.81644752D+00, LaS - 5 7.08844640D+00, 7.36756540D+00, 7.71244391D+00, 7.98913866D+00, LaS - 6 8.22679703D+00, 8.78219573D+00, 8.95641540D+00, 9.13056448D+00, LaS - 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00, LaS - 8 1.849 / LaS - DATA TQ_PbS/ 61023 - 1 1.000000000000, 1.364024938165, 1.765349877428, 1.911499884737, PbS - 2 2.046749777288, 2.232975015755, 2.382599726902, 2.618975047616, PbS - 3 2.856324825554, 3.108099982728, 3.348500075645, 3.470875105370, PbS - 4 3.589750106050, 3.670000059230, 3.800600086742, 3.877824644984, PbS - 5 3.956300213476, 4.110649799319, 4.185100409729, 4.266175150747, PbS - 6 4.361675007766, 4.460374986729, 4.659799895676, 4.808675131721, PbS - 7 4.968624975463, 5.126199787082, 5.278175044846, 5.574999821714, PbS - 8 5.851600110917, 5.941399876756, 6.000000000000, 16*0.0D+00/ PbS - DATA Q_PbS/ 61023 - 1 1.77960797D+00, 2.14227949D+00, 2.54303867D+00, 2.68932852D+00, PbS - 2 2.82607088D+00, 3.02274466D+00, 3.19593921D+00, 3.51030481D+00, PbS - 3 3.87773044D+00, 4.31323480D+00, 4.76120603D+00, 4.99951928D+00, PbS - 4 5.24035077D+00, 5.41255507D+00, 5.72560699D+00, 5.93903917D+00, PbS - 5 6.17919597D+00, 6.69196705D+00, 6.93968784D+00, 7.19868382D+00, PbS - 6 7.48321967D+00, 7.75091836D+00, 8.21193911D+00, 8.49653630D+00, PbS - 7 8.75972661D+00, 8.98808634D+00, 9.18817438D+00, 9.54296129D+00, PbS - 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00, PbS - 9 3.376 / PbS - DATA TQ_BiS/ 61023 - 1 1.000000000000, 1.109450123261, 1.279075197523, 1.756800155838, BiS - 2 1.891874908146, 2.017249969167, 2.336999709109, 2.505649995956, BiS - 3 2.674750130171, 2.937849930183, 3.096525015674, 3.255899955439, BiS - 4 3.373325276986, 3.494000064643, 3.601375157001, 3.723525062237, BiS - 5 3.834800078673, 3.940274661280, 4.107049968517, 4.244225037370, BiS - 6 4.405249780166, 4.554625225964, 4.922474654366, 5.080900118365, BiS - 7 5.251199788189, 5.520800317615, 5.803424967686, 5.924200016426, BiS - 8 6.000000000000, 18*0.0D+00/ BiS - DATA Q_BiS/ 61023 - 1 2.40220890D+00, 2.50958230D+00, 2.67686714D+00, 3.15138394D+00, BiS - 2 3.28628164D+00, 3.41275136D+00, 3.76141688D+00, 3.97644138D+00, BiS - 3 4.21930588D+00, 4.64622822D+00, 4.92688578D+00, 5.22249842D+00, BiS - 4 5.44810546D+00, 5.68760113D+00, 5.91024137D+00, 6.18177947D+00, BiS - 5 6.45365989D+00, 6.73422404D+00, 7.20075476D+00, 7.57067571D+00, BiS - 6 7.95520076D+00, 8.25435873D+00, 8.80445062D+00, 8.99441071D+00, BiS - 7 9.18582474D+00, 9.47667542D+00, 9.77350787D+00, 9.89859409D+00, BiS - 8 9.97665925D+00, 18*0.0D+00, 3.348 / BiS - DATA TQ_LiCl/ 61023 - 1 1.000000000000, 1.064500046996, 1.164599963499, 1.448325099144, LiCl - 2 1.960775070286, 2.096000100556, 2.224875366282, 2.537750348511, LiCl - 3 2.724575277238, 2.898699831470, 3.117000189395, 3.320624831207, LiCl - 4 3.508599933336, 3.677824823114, 3.765325277491, 3.848650088173, LiCl - 5 3.978299837547, 4.072550227980, 4.169499981402, 4.265625238774, LiCl - 6 4.433875174298, 4.616500092541, 4.833975223661, 4.928775049368, LiCl - 7 5.024224749840, 5.209525130021, 5.267599950306, 5.325374891881, LiCl - 8 5.512399805313, 5.589900130935, 5.674750138733, 5.780999931394, LiCl - 9 5.877249631645, 5.952350302825, 5.981374835708, 6.000000000000, LiCl - A 11*0.0D+00/ LiCl - DATA Q_LiCl/ 61023 - 1 1.01006999D+00, 1.07254410D+00, 1.17004621D+00, 1.44900583D+00, LiCl - 2 1.95812541D+00, 2.09333454D+00, 2.22371637D+00, 2.56744994D+00, LiCl - 3 2.80974098D+00, 3.06648856D+00, 3.42720955D+00, 3.79684496D+00, LiCl - 4 4.16402518D+00, 4.51924171D+00, 4.71419527D+00, 4.90635777D+00, LiCl - 5 5.20960301D+00, 5.42361861D+00, 5.63035979D+00, 5.81831351D+00, LiCl - 6 6.10610370D+00, 6.37091302D+00, 6.64722369D+00, 6.76081268D+00, LiCl - 7 6.87561669D+00, 7.13493362D+00, 7.23814506D+00, 7.35387139D+00, LiCl - 8 7.78755384D+00, 7.97251677D+00, 8.16702299D+00, 8.39362194D+00, LiCl - 9 8.58146936D+00, 8.71718896D+00, 8.76729515D+00, 8.79880087D+00, LiCl - A 11*0.0D+00, 0.363 / LiCl - DATA TQ_BeCl/ 61023 - 1 1.000000000000, 1.066600096237, 1.169375052706, 1.454974922236, BeCl - 2 1.928699800581, 2.222499835584, 2.386300005337, 2.641425107709, BeCl - 3 2.808900184121, 2.979649600701, 3.222399867697, 3.451800176973, BeCl - 4 3.560425335100, 3.670225021001, 3.876474744015, 3.974900365809, BeCl - 5 4.077800288859, 4.218099853640, 4.293324703272, 4.371275149374, BeCl - 6 4.462424640207, 4.548674923465, 4.709125190975, 4.973600088150, BeCl - 7 5.126249778562, 5.276724997810, 5.486299940517, 5.697525224707, BeCl - 8 5.883024813722, 5.954450021741, 6.000000000000, 16*0.0D+00/ BeCl - DATA Q_BeCl/ 61023 - 1 1.29785498D+00, 1.36229840D+00, 1.46233734D+00, 1.74303129D+00, BeCl - 2 2.21339515D+00, 2.50687878D+00, 2.67341806D+00, 2.95476015D+00, BeCl - 3 3.16747324D+00, 3.41252268D+00, 3.80674451D+00, 4.22058678D+00, BeCl - 4 4.42888703D+00, 4.64805840D+00, 5.09462260D+00, 5.33264319D+00, BeCl - 5 5.60051291D+00, 5.98290479D+00, 6.18662742D+00, 6.39096084D+00, BeCl - 6 6.61703141D+00, 6.81597064D+00, 7.14683031D+00, 7.60156644D+00, BeCl - 7 7.82853935D+00, 8.03496179D+00, 8.30100004D+00, 8.55041247D+00, BeCl - 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00, BeCl - 9 1.975 / BeCl - DATA TQ_BCl/ 61023 - 1 1.000000000000, 1.130650134194, 1.343225076987, 1.962675105595, BCl - 2 2.130749971755, 2.285099874191, 2.538350244203, 2.690999797443, BCl - 3 2.867625268220, 3.039550051683, 3.239849800199, 3.365699899766, BCl - 4 3.484524739278, 3.581050154392, 3.669399938818, 3.868950070949, BCl - 5 3.959050208889, 4.048999973065, 4.199974809199, 4.275524737281, BCl - 6 4.358399913114, 4.444949692234, 4.534075000703, 4.713924931673, BCl - 7 4.853649768060, 5.003599813464, 5.156975150413, 5.301949854791, BCl - 8 5.585000034390, 5.837549631591, 5.936400176792, 6.000000000000, BCl - 9 15*0.0D+00/ BCl - DATA Q_BCl/ 61023 - 1 1.02319202D+00, 1.15014388D+00, 1.35865842D+00, 1.97336475D+00, BCl - 2 2.14110192D+00, 2.29610143D+00, 2.56257141D+00, 2.74185477D+00, BCl - 3 2.97597800D+00, 3.23303370D+00, 3.56522278D+00, 3.78932285D+00, BCl - 4 4.01061134D+00, 4.19769362D+00, 4.37669223D+00, 4.83253112D+00, BCl - 5 5.07465503D+00, 5.34030400D+00, 5.81554964D+00, 6.05184237D+00, BCl - 6 6.30024804D+00, 6.54273813D+00, 6.77202779D+00, 7.17308595D+00, BCl - 7 7.43601962D+00, 7.68235991D+00, 7.90626475D+00, 8.09923516D+00, BCl - 8 8.44166997D+00, 8.72357076D+00, 8.83011977D+00, 8.89784629D+00, BCl - 9 15*0.0D+00, 1.580 / BCl - DATA TQ_NaCl/ 61023 - 1 1.000000000000, 1.237775131554, 1.697350241802, 1.908899808788, NaCl - 2 2.245825054256, 2.376574738782, 2.512299842927, 3.069699745579, NaCl - 3 3.310075397630, 3.507899788401, 3.646375208447, 3.776274899595, NaCl - 4 3.956200191811, 4.031250009404, 4.116400064935, 4.239724837161, NaCl - 5 4.350950221881, 4.560650308331, 4.711524791026, 4.918649795189, NaCl - 6 5.120424982623, 5.626924666926, 5.854549604042, 6.000000000000, NaCl - 7 23*0.0D+00/ NaCl - DATA Q_NaCl/ 61023 - 1 1.50961540D+00, 1.74550876D+00, 2.20351671D+00, 2.41554958D+00, NaCl - 2 2.77539581D+00, 2.93525235D+00, 3.11831750D+00, 4.03881554D+00, NaCl - 3 4.49899717D+00, 4.90261728D+00, 5.20190604D+00, 5.49730763D+00, NaCl - 4 5.91735511D+00, 6.08722581D+00, 6.27016300D+00, 6.51139622D+00, NaCl - 5 6.70359957D+00, 7.01081296D+00, 7.20147830D+00, 7.44205281D+00, NaCl - 6 7.66507495D+00, 8.20223747D+00, 8.43688367D+00, 8.58540872D+00, NaCl - 7 23*0.0D+00, 2.888 / NaCl - DATA TQ_MgCl/ 61023 - 1 1.000000000000, 1.117999844328, 1.307174886581, 1.738375049810, MgCl - 2 1.895724993691, 2.039750011432, 2.271900132831, 2.411025068923, MgCl - 3 2.573025148872, 2.730174594001, 2.982049977873, 3.263975123614, MgCl - 4 3.391525089477, 3.514450215621, 3.752249618585, 3.863325061291, MgCl - 5 3.978724766236, 4.128999910823, 4.297899730409, 4.468374931692, MgCl - 6 4.620249924604, 4.969875227466, 5.115724924003, 5.274224754644, MgCl - 7 5.568025034209, 5.782750218511, 5.917499535993, 6.000000000000, MgCl - 8 19*0.0D+00/ MgCl - DATA Q_MgCl/ 61023 - 1 1.76035881D+00, 1.87715382D+00, 2.06497620D+00, 2.49468713D+00, MgCl - 2 2.65191373D+00, 2.79680651D+00, 3.04100326D+00, 3.20248121D+00, MgCl - 3 3.41216962D+00, 3.63976442D+00, 4.04963448D+00, 4.56041232D+00, MgCl - 4 4.80620510D+00, 5.05178833D+00, 5.56074848D+00, 5.82094560D+00, MgCl - 5 6.10743194D+00, 6.49316471D+00, 6.91561510D+00, 7.30309634D+00, MgCl - 6 7.60516541D+00, 8.16472508D+00, 8.36059060D+00, 8.55910986D+00, MgCl - 7 8.90176088D+00, 9.13843754D+00, 9.28289355D+00, 9.37014235D+00, MgCl - 8 19*0.0D+00, 1.834 / MgCl - DATA TQ_AlCl/ 61023 - 1 1.000000000000, 1.126575035636, 1.328524895211, 1.794350057408, AlCl - 2 1.944450151494, 2.083125358412, 2.283800052761, 2.429150115086, AlCl - 3 2.635125220582, 2.850450305927, 3.098550075030, 3.392099988341, AlCl - 4 3.515175300047, 3.633024808774, 3.739599830070, 3.861750037592, AlCl - 5 3.953375193136, 4.050300138382, 4.191699935936, 4.265625238774, AlCl - 6 4.347524862251, 4.434075216989, 4.522724980194, 4.704949936925, AlCl - 7 4.993750083448, 5.300600077384, 5.584600102047, 5.838624852895, AlCl - 8 5.936750118807, 6.000000000000, 17*0.0D+00/ AlCl - DATA Q_AlCl/ 61023 - 1 1.46127605D+00, 1.58657686D+00, 1.78713798D+00, 2.25151050D+00, AlCl - 2 2.40160936D+00, 2.54153820D+00, 2.75317621D+00, 2.92153888D+00, AlCl - 3 3.19251925D+00, 3.51882852D+00, 3.94130069D+00, 4.49015816D+00, AlCl - 4 4.73389409D+00, 4.97596761D+00, 5.20582642D+00, 5.49176005D+00, AlCl - 5 5.72969093D+00, 6.00490530D+00, 6.43177006D+00, 6.65432234D+00, AlCl - 6 6.89204069D+00, 7.12855106D+00, 7.35280834D+00, 7.75716711D+00, AlCl - 7 8.27121108D+00, 8.70691614D+00, 9.05345097D+00, 9.33808081D+00, AlCl - 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00, 3.131 / AlCl - DATA TQ_SiCl/ 61023 - 1 1.000000000000, 1.080799941984, 1.210750043071, 1.484725134962, SiCl - 2 1.686374958267, 1.899700075725, 2.068025032791, 2.441299854858, SiCl - 3 2.656024942268, 2.996200149671, 3.309625329303, 3.461724753973, SiCl - 4 3.604224669911, 3.731124797435, 3.863625011761, 3.960974873821, SiCl - 5 4.064699622734, 4.217324757505, 4.293474735972, 4.375374926603, SiCl - 6 4.537525383304, 4.695999903632, 5.008699952501, 5.146975135969, SiCl - 7 5.308950184772, 5.512374809515, 5.748150304929, 5.899174769739, SiCl - 8 6.000000000000, 18*0.0D+00/ SiCl - DATA Q_SiCl/ 61023 - 1 1.75717111D+00, 1.83439351D+00, 1.95981524D+00, 2.22774898D+00, SiCl - 2 2.42778751D+00, 2.64871049D+00, 2.83964058D+00, 3.33452795D+00, SiCl - 3 3.66479925D+00, 4.24973817D+00, 4.83998972D+00, 5.14067842D+00, SiCl - 4 5.43125600D+00, 5.69980027D+00, 5.99695541D+00, 6.23276203D+00, SiCl - 5 6.50347982D+00, 6.92423689D+00, 7.13281588D+00, 7.34923113D+00, SiCl - 6 7.74296053D+00, 8.07859365D+00, 8.61659909D+00, 8.81647229D+00, SiCl - 7 9.03161739D+00, 9.28154953D+00, 9.55217747D+00, 9.71814119D+00, SiCl - 8 9.82660189D+00, 18*0.0D+00, 4.072 / SiCl - DATA TQ_PCl/ 61023 - 1 1.000000000000, 1.115324782829, 1.309149937628, 1.832249987395, PCl - 2 1.967350210148, 2.108524900057, 2.443724893254, 2.580174961663, PCl - 3 2.722924945135, 2.909474920366, 3.225000394214, 3.445624817525, PCl - 4 3.655099751210, 3.767774976471, 3.883674949001, 4.036825240228, PCl - 5 4.201150052546, 4.384800179268, 4.552274811372, 4.899099754162, PCl - 6 5.068249993840, 5.250349932160, 5.563924754186, 5.859449742833, PCl - 7 6.000000000000, 22*0.0D+00/ PCl - DATA Q_PCl/ 61023 - 1 1.74013839D+00, 1.85421694D+00, 2.04656790D+00, 2.56783696D+00, PCl - 2 2.70278768D+00, 2.84447128D+00, 3.20206110D+00, 3.36874862D+00, PCl - 3 3.56179746D+00, 3.84283122D+00, 4.37983320D+00, 4.79025859D+00, PCl - 4 5.20601738D+00, 5.44373968D+00, 5.69875505D+00, 6.04327388D+00, PCl - 5 6.40315518D+00, 6.77261669D+00, 7.07256555D+00, 7.59536213D+00, PCl - 6 7.81501946D+00, 8.03453961D+00, 8.38597047D+00, 8.69946148D+00, PCl - 7 8.84514400D+00, 22*0.0D+00, 4.467 / PCl - DATA TQ_KCl/ 61023 - 1 1.000000000000, 1.248574969720, 1.629500102488, 1.748199961057, KCl - 2 1.860425143148, 2.151499947231, 2.283700069394, 2.411425154193, KCl - 3 2.958175343868, 3.192125026529, 3.388124936200, 3.512249856601, KCl - 4 3.635725090756, 3.803499977199, 3.887474805488, 3.979774590058, KCl - 5 4.146575188164, 4.307899965594, 4.522225065270, 4.717324749350, KCl - 6 4.925250164669, 5.123275295662, 5.508024807089, 5.831850316431, KCl - 7 6.000000000000, 22*0.0D+00/ KCl - DATA Q_KCl/ 61023 - 1 1.73665814D+00, 1.98406792D+00, 2.36414865D+00, 2.48300469D+00, KCl - 2 2.59652675D+00, 2.91241734D+00, 3.07607349D+00, 3.24993922D+00, KCl - 3 4.15127792D+00, 4.59402481D+00, 4.98675271D+00, 5.24840035D+00, KCl - 4 5.51951462D+00, 5.89516152D+00, 6.07911012D+00, 6.27338997D+00, KCl - 5 6.59689144D+00, 6.87439707D+00, 7.19703782D+00, 7.45662217D+00, KCl - 6 7.70899567D+00, 7.93396555D+00, 8.34645509D+00, 8.68059303D+00, KCl - 7 8.85173948D+00, 22*0.0D+00, 5.005 / KCl - DATA TQ_CaCl/ 61023 - 1 1.000000000000, 1.325649837468, 1.706049945998, 1.851424925139, CaCl - 2 1.984475121668, 2.169674991713, 2.322250190310, 2.562275043671, CaCl - 3 2.796174873054, 3.057299913188, 3.311375198076, 3.436300198773, CaCl - 4 3.544750014180, 3.707475435766, 3.809075212643, 3.914200100230, CaCl - 5 4.019025265684, 4.167499550864, 4.243775112399, 4.323450056217, CaCl - 6 4.422399670083, 4.516700055049, 4.701575150339, 4.981624895057, CaCl - 7 5.294925069019, 5.579125081681, 5.822150142617, 5.931025132616, CaCl - 8 6.000000000000, 18*0.0D+00/ CaCl - DATA Q_CaCl/ 61023 - 1 1.96561842D+00, 2.28960112D+00, 2.66914482D+00, 2.81459794D+00, CaCl - 2 2.94915815D+00, 3.14505344D+00, 3.32232635D+00, 3.64361297D+00, CaCl - 3 4.00760101D+00, 4.46144729D+00, 4.93820321D+00, 5.18340691D+00, CaCl - 4 5.40343485D+00, 5.75635265D+00, 6.00045531D+00, 6.27840890D+00, CaCl - 5 6.57965024D+00, 7.02871804D+00, 7.25864719D+00, 7.49157090D+00, CaCl - 6 7.76521087D+00, 8.00678355D+00, 8.42449256D+00, 8.93800416D+00, CaCl - 7 9.39725564D+00, 9.75213000D+00, 1.00290828D+01, 1.01481437D+01, CaCl - 8 1.02223973D+01, 18*0.0D+00, 3.412 / CaCl - DATA TQ_ScCl/ 61023 - 1 1.000000000000, 1.132450168752, 1.345374788273, 1.777150140215, ScCl - 2 1.923250149249, 2.058875189419, 2.249550075414, 2.396075270082, ScCl - 3 2.621075106896, 2.838224780362, 3.086499795627, 3.314974587663, ScCl - 4 3.429575205714, 3.534999859658, 3.764700267453, 3.858349937503, ScCl - 5 3.954724976053, 4.099500286696, 4.178474983546, 4.258524914817, ScCl - 6 4.357325024390, 4.453550166185, 4.628124727363, 4.785474946586, ScCl - 7 4.941549910268, 5.103624764062, 5.259825205048, 5.561175221563, ScCl - 8 5.794499966676, 5.921774782570, 6.000000000000, 16*0.0D+00/ ScCl - DATA Q_ScCl/ 61023 - 1 1.61008897D+00, 1.74160409D+00, 1.95352357D+00, 2.38437442D+00, ScCl - 2 2.53056153D+00, 2.66758505D+00, 2.86881487D+00, 3.03829475D+00, ScCl - 3 3.33595142D+00, 3.66832686D+00, 4.09379340D+00, 4.51835170D+00, ScCl - 4 4.74207468D+00, 4.95636496D+00, 5.48356660D+00, 5.73955343D+00, ScCl - 5 6.02997940D+00, 6.49431791D+00, 6.74685315D+00, 6.99358570D+00, ScCl - 6 7.27851778D+00, 7.53098157D+00, 7.92396657D+00, 8.21617163D+00, ScCl - 7 8.46407560D+00, 8.69227374D+00, 8.89384089D+00, 9.25116082D+00, ScCl - 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00, ScCl - 9 2.068 / ScCl - DATA TQ_MnCl/ 61023 - 1 1.000000000000, 1.304624804417, 1.733000093532, 1.867724842528, MnCl - 2 1.994674887197, 2.306375075374, 2.483499902609, 2.659249981761, MnCl - 3 3.018275086197, 3.208775230213, 3.406625092079, 3.566574906149, MnCl - 4 3.722649872101, 3.844225100824, 3.988824979691, 4.100250353717, MnCl - 5 4.210050033495, 4.373125308488, 4.499575080593, 4.632649714287, MnCl - 6 4.758874989346, 4.915924813526, 5.079350029905, 5.354149675025, MnCl - 7 5.615999991314, 5.808625136361, 5.927474776367, 6.000000000000, MnCl - 8 19*0.0D+00/ MnCl - DATA Q_MnCl/ 61023 - 1 2.45266795D+00, 2.75547398D+00, 3.18274475D+00, 3.31752505D+00, MnCl - 2 3.44575984D+00, 3.78529326D+00, 4.01053162D+00, 4.26296172D+00, MnCl - 3 4.85466233D+00, 5.19790719D+00, 5.56781847D+00, 5.87374212D+00, MnCl - 4 6.17680436D+00, 6.41707860D+00, 6.71303264D+00, 6.95349198D+00, MnCl - 5 7.20199889D+00, 7.58135434D+00, 7.86848192D+00, 8.15129028D+00, MnCl - 6 8.39639205D+00, 8.67006588D+00, 8.92304262D+00, 9.29449450D+00, MnCl - 7 9.60773707D+00, 9.82298511D+00, 9.95160589D+00, 1.00289201D+01, MnCl - 8 19*0.0D+00, 1.926 / MnCl - DATA TQ_FeCl/ 61023 - 1 1.000000000000, 1.120974910658, 1.311599977373, 1.829549901107, FeCl - 2 1.946075193128, 2.054825261577, 2.337949725849, 2.490749940744, FeCl - 3 2.636649955038, 2.908050162446, 3.116750139029, 3.268475131731, FeCl - 4 3.407775231376, 3.524974612262, 3.640300279949, 4.000749871406, FeCl - 5 4.264925322710, 4.480399641361, 4.729874548006, 4.999100148077, FeCl - 6 5.287200324054, 5.568025034209, 5.817325091892, 5.929200130718, FeCl - 7 6.000000000000, 22*0.0D+00/ FeCl - DATA Q_FeCl/ 61023 - 1 2.70819034D+00, 2.82310894D+00, 3.00701098D+00, 3.51647818D+00, FeCl - 2 3.63251344D+00, 3.74222194D+00, 4.04959512D+00, 4.24032588D+00, FeCl - 3 4.44400336D+00, 4.88468724D+00, 5.28215200D+00, 5.60070203D+00, FeCl - 4 5.90784130D+00, 6.17116904D+00, 6.43061067D+00, 7.22267814D+00, FeCl - 5 7.76811397D+00, 8.16991712D+00, 8.57483256D+00, 8.94928474D+00, FeCl - 6 9.30122343D+00, 9.61557990D+00, 9.88128698D+00, 9.99800375D+00, FeCl - 7 1.00712888D+01, 22*0.0D+00, 1.620 / FeCl - DATA TQ_CuCl/ 61023 - 1 1.000000000000, 1.129325102610, 1.336400070512, 1.759200218366, CuCl - 2 1.903175156639, 2.036200109994, 2.219775202365, 2.370074903674, CuCl - 3 2.606624895325, 2.836849726199, 3.065124613803, 3.334900061437, CuCl - 4 3.445399769412, 3.561100223708, 3.657400225647, 3.783500095890, CuCl - 5 3.870474991228, 3.961799727509, 4.102474968842, 4.174900173449, CuCl - 6 4.255125115884, 4.344025067166, 4.434525313042, 4.618325161065, CuCl - 7 4.777275092545, 4.933625131134, 5.100700252721, 5.253324749686, CuCl - 8 5.559075217087, 5.831600264956, 5.934300264212, 6.000000000000, CuCl - 9 15*0.0D+00/ CuCl - DATA Q_CuCl/ 61023 - 1 1.60070521D+00, 1.72909458D+00, 1.93515800D+00, 2.35701072D+00, CuCl - 2 2.50111183D+00, 2.63569398D+00, 2.82984972D+00, 3.00419998D+00, CuCl - 3 3.31981304D+00, 3.67696827D+00, 4.07128600D+00, 4.57645780D+00, CuCl - 4 4.79432872D+00, 5.03156599D+00, 5.24140865D+00, 5.54936429D+00, CuCl - 5 5.79517602D+00, 6.08498964D+00, 6.56823521D+00, 6.81623628D+00, CuCl - 6 7.07870048D+00, 7.34799023D+00, 7.59587356D+00, 8.02114071D+00, CuCl - 7 8.31980117D+00, 8.56965620D+00, 8.80480665D+00, 9.00081037D+00, CuCl - 8 9.36067111D+00, 9.65941641D+00, 9.76865998D+00, 9.83784307D+00, CuCl - 9 15*0.0D+00, 3.231 / CuCl - DATA TQ_ZnCl/ 61023 - 1 1.000000000000, 1.317700117318, 1.730925043698, 1.870399891411, ZnCl - 2 2.000499916379, 2.325174855171, 2.518875224127, 2.715650053680, ZnCl - 3 3.005974946608, 3.173374853117, 3.341699874209, 3.486775023844, ZnCl - 4 3.622625411653, 3.900199661704, 4.026199882882, 4.143800194205, ZnCl - 5 4.333825247338, 4.472799910344, 4.614499860544, 4.744924890988, ZnCl - 6 5.033625088179, 5.175750045992, 5.340400075905, 5.594400131644, ZnCl - 7 5.804625226276, 5.925550094168, 6.000000000000, 20*0.0D+00/ ZnCl - DATA Q_ZnCl/ 61023 - 1 1.90119593D+00, 2.21699174D+00, 2.62914714D+00, 2.76865846D+00, ZnCl - 2 2.90005584D+00, 3.25521166D+00, 3.50564141D+00, 3.79609725D+00, ZnCl - 3 4.28100096D+00, 4.58355057D+00, 4.90036175D+00, 5.18215455D+00, ZnCl - 4 5.45376236D+00, 6.04493424D+00, 6.33773306D+00, 6.62636232D+00, ZnCl - 5 7.10758684D+00, 7.44828035D+00, 7.76875711D+00, 8.03464107D+00, ZnCl - 6 8.53164095D+00, 8.73983860D+00, 8.95981443D+00, 9.26818305D+00, ZnCl - 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00, ZnCl - 8 3.369 / ZnCl - DATA TQ_GaCl/ 61023 - 1 1.000000000000, 1.322850158144, 1.709375030136, 1.851649927989, GaCl - 2 1.982800081009, 2.164200085176, 2.309800385522, 2.523799818933, GaCl - 3 2.746400188667, 3.029224874663, 3.339625083110, 3.478199845473, GaCl - 4 3.610424745140, 3.725950220361, 3.846350042556, 3.939449693565, GaCl - 5 4.038700184684, 4.182699928491, 4.255700016767, 4.335274999028, GaCl - 6 4.416624700283, 4.500249967876, 4.668924851154, 4.810900266808, GaCl - 7 4.973600088150, 5.125999821162, 5.284649901123, 5.576900219335, GaCl - 8 5.844450151266, 5.938649804396, 6.000000000000, 16*0.0D+00/ GaCl - DATA Q_GaCl/ 61023 - 1 1.67048817D+00, 1.99173340D+00, 2.37748393D+00, 2.51990830D+00, GaCl - 2 2.65264527D+00, 2.84454190D+00, 3.01310143D+00, 3.29518682D+00, GaCl - 3 3.63417535D+00, 4.12024047D+00, 4.70560791D+00, 4.98165732D+00, GaCl - 4 5.25486805D+00, 5.50504194D+00, 5.78568879D+00, 6.02492468D+00, GaCl - 5 6.30508132D+00, 6.73970736D+00, 6.95877423D+00, 7.18784408D+00, GaCl - 6 7.40742951D+00, 7.61602646D+00, 7.98571065D+00, 8.25169822D+00, GaCl - 7 8.51782625D+00, 8.73937510D+00, 8.94946664D+00, 9.30023318D+00, GaCl - 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00, GaCl - 9 3.556 / GaCl - DATA TQ_GeCl/ 61023 - 1 1.000000000000, 1.125000009550, 1.322025202674, 1.795850090402, GeCl - 2 1.953824885830, 2.115374836077, 2.369649944674, 2.499450074248, GeCl - 3 2.633724969760, 2.731849937113, 2.825899998331, 3.054650225958, GeCl - 4 3.175200160107, 3.298749924721, 3.447025116891, 3.575099822462, GeCl - 5 3.708300311128, 3.822900151207, 3.991125019783, 4.183050004255, GeCl - 6 4.319299823272, 4.471400038181, 4.615699922674, 4.770125423516, GeCl - 7 4.968074864582, 5.113724985304, 5.365499876811, 5.612650157747, GeCl - 8 5.854124679809, 5.942925038267, 6.000000000000, 16*0.0D+00/ GeCl - DATA Q_GeCl/ 61023 - 1 1.97941377D+00, 2.10130209D+00, 2.29492009D+00, 2.76483626D+00, GeCl - 2 2.92283042D+00, 3.08831154D+00, 3.37599554D+00, 3.54684859D+00, GeCl - 3 3.74762129D+00, 3.91128306D+00, 4.08089467D+00, 4.53235110D+00, GeCl - 4 4.78316054D+00, 5.04391597D+00, 5.35864473D+00, 5.63116083D+00, GeCl - 5 5.91617664D+00, 6.16509349D+00, 6.54229426D+00, 6.98640402D+00, GeCl - 6 7.29827683D+00, 7.63125358D+00, 7.92645266D+00, 8.21817127D+00, GeCl - 7 8.55944677D+00, 8.79168183D+00, 9.16206344D+00, 9.49118861D+00, GeCl - 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00, GeCl - 9 4.645 / GeCl - DATA TQ_AsCl/ 61023 - 1 1.000000000000, 1.322100204158, 1.801949863194, 1.928624799169, AsCl - 2 2.049500087699, 2.359874667355, 2.509925231022, 2.651925028517, AsCl - 3 3.187475000874, 3.466449894981, 3.703200219940, 3.866200040104, AsCl - 4 4.033700079779, 4.178900072596, 4.591624885199, 4.746850275849, AsCl - 5 4.919800029769, 5.251374758548, 5.549300026359, 5.799099996849, AsCl - 6 5.922749710943, 6.000000000000, 25*0.0D+00/ AsCl - DATA Q_AsCl/ 61023 - 1 1.66904495D+00, 1.98950731D+00, 2.46838172D+00, 2.59516553D+00, AsCl - 2 2.71724989D+00, 3.05443756D+00, 3.24264729D+00, 3.44038590D+00, AsCl - 3 4.33320717D+00, 4.86125935D+00, 5.33582281D+00, 5.67927950D+00, AsCl - 4 6.03898384D+00, 6.34327684D+00, 7.12444891D+00, 7.38591394D+00, AsCl - 5 7.65569037D+00, 8.11307050D+00, 8.47319519D+00, 8.75222550D+00, AsCl - 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00, 2.187 / AsCl - DATA TQ_SeCl/ 61023 - 1 1.000000000000, 1.157249834683, 1.424550170436, 1.877925062666, SeCl - 2 2.121950295782, 2.456250195678, 2.581875313481, 2.718249907051, SeCl - 3 2.918474753660, 3.142199964170, 3.358674879376, 3.653300029038, SeCl - 4 3.957000365131, 4.171899758969, 4.430325253306, 4.651925043512, SeCl - 5 4.945649845242, 5.149724651192, 5.374775046103, 5.632224728797, SeCl - 6 5.827725290153, 5.934200243566, 6.000000000000, 24*0.0D+00/ SeCl - DATA Q_SeCl/ 61023 - 1 2.28044376D+00, 2.43391368D+00, 2.69722584D+00, 3.14756343D+00, SeCl - 2 3.39154914D+00, 3.74698087D+00, 3.89896390D+00, 4.08035328D+00, SeCl - 3 4.37771470D+00, 4.74708009D+00, 5.13172920D+00, 5.68274568D+00, SeCl - 4 6.26981699D+00, 6.69044141D+00, 7.18511909D+00, 7.57513708D+00, SeCl - 5 8.02451328D+00, 8.29710702D+00, 8.57104984D+00, 8.86190559D+00, SeCl - 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00, SeCl - 7 3.880 / SeCl - DATA TQ_BrCl/ 61023 - 1 1.000000000000, 1.345549794115, 1.786999885934, 1.925525096469, BrCl - 2 2.055600202415, 2.380874979489, 2.577500354997, 2.768100050127, BrCl - 3 3.022450066026, 3.255774975804, 3.359774675747, 3.462099692790, BrCl - 4 3.534025019907, 3.640600231708, 3.707650416558, 3.775399707095, BrCl - 5 3.944449787405, 4.023324918112, 4.107400040183, 4.196324985074, BrCl - 6 4.286275113091, 4.459975054300, 4.628674846051, 4.800775059366, BrCl - 7 4.972274888881, 5.140600236679, 5.702225293760, 5.885550129623, BrCl - 8 6.000000000000, 18*0.0D+00/ BrCl - DATA Q_BrCl/ 61023 - 1 1.66311472D+00, 2.00694728D+00, 2.44757183D+00, 2.58622052D+00, BrCl - 2 2.71767276D+00, 3.07386245D+00, 3.32895274D+00, 3.61134899D+00, BrCl - 3 4.03526063D+00, 4.46087658D+00, 4.66011540D+00, 4.86339912D+00, BrCl - 4 5.01412392D+00, 5.26168947D+00, 5.43992002D+00, 5.63958634D+00, BrCl - 5 6.18810544D+00, 6.44267705D+00, 6.69870876D+00, 6.94666619D+00, BrCl - 6 7.17181417D+00, 7.53957792D+00, 7.83189049D+00, 8.08885847D+00, BrCl - 7 8.32096118D+00, 8.53447145D+00, 9.18297690D+00, 9.38020190D+00, BrCl - 8 9.50104433D+00, 18*0.0D+00, 1.809 / BrCl - DATA TQ_RbCl/ 61023 - 1 1.000000000000, 1.267949951451, 1.538849933281, 1.667825021792, RbCl - 2 1.796850117739, 1.953974890014, 2.123250288024, 2.364699830950, RbCl - 3 2.602175008705, 2.818175010816, 3.045549995892, 3.270425390033, RbCl - 4 3.474600295349, 3.594125082798, 3.717224775300, 3.871325167073, RbCl - 5 4.032950207062, 4.125149961160, 4.214124980183, 4.383950003267, RbCl - 6 4.581575256953, 4.759675156339, 4.954724984426, 5.132624708442, RbCl - 7 5.620800063340, 5.851025201264, 6.000000000000, 20*0.0D+00/ RbCl - DATA Q_RbCl/ 61023 - 1 1.90229027D+00, 2.16943477D+00, 2.43997724D+00, 2.56922968D+00, RbCl - 2 2.70024423D+00, 2.86684945D+00, 3.06382661D+00, 3.38964973D+00, RbCl - 3 3.76242774D+00, 4.13819842D+00, 4.56270057D+00, 5.00800346D+00, RbCl - 4 5.44014702D+00, 5.71014524D+00, 5.99962823D+00, 6.36460269D+00, RbCl - 5 6.72469538D+00, 6.91040733D+00, 7.07352943D+00, 7.34252317D+00, RbCl - 6 7.60056221D+00, 7.80323165D+00, 8.01134229D+00, 8.19695692D+00, RbCl - 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00, RbCl - 8 2.095 / RbCl - DATA TQ_SrCl/ 61023 - 1 1.000000000000, 1.319075144396, 1.641874914696, 1.782774792079, SrCl - 2 1.910899863313, 2.087474615659, 2.238949953076, 2.359649706394, SrCl - 3 2.480424615994, 2.717624773356, 3.000224962371, 3.279149882129, SrCl - 4 3.422274707917, 3.551974871086, 3.702375306938, 3.801549926881, SrCl - 5 3.906625082645, 4.011749944730, 4.158200150919, 4.235149689510, SrCl - 6 4.314749615117, 4.414675022227, 4.509150051540, 4.689374697186, SrCl - 7 4.979999534541, 5.137324826301, 5.299925160964, 5.586224832753, SrCl - 8 5.843800006244, 5.938549820931, 6.000000000000, 16*0.0D+00/ SrCl - DATA Q_SrCl/ 61023 - 1 2.20039070D+00, 2.51851150D+00, 2.84087278D+00, 2.98198299D+00, SrCl - 2 3.11184191D+00, 3.29906065D+00, 3.47513540D+00, 3.62972484D+00, SrCl - 3 3.79826067D+00, 4.16702754D+00, 4.65800724D+00, 5.18001438D+00, SrCl - 4 5.45882808D+00, 5.71966074D+00, 6.04241739D+00, 6.27702304D+00, SrCl - 5 6.55101173D+00, 6.85004815D+00, 7.28920763D+00, 7.51911039D+00, SrCl - 6 7.74953584D+00, 8.02276059D+00, 8.26161182D+00, 8.66340390D+00, SrCl - 7 9.18548857D+00, 9.42093867D+00, 9.64067389D+00, 9.98883678D+00, SrCl - 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00, SrCl - 9 5.698 / SrCl - DATA TQ_YCl/ 61023 - 1 1.000000000000, 1.320550173493, 1.732400080064, 1.864899802120, YCl - 2 1.990249778736, 2.300225158625, 2.468124849162, 2.636350007276, YCl - 3 2.926075012272, 3.242500300715, 3.369699945838, 3.490049767926, YCl - 4 3.599950369991, 3.708150335458, 3.810200374846, 3.915824829585, YCl - 5 4.055525218191, 4.126249784869, 4.204649984341, 4.279174878032, YCl - 6 4.354949564449, 4.499050167561, 4.672349687001, 4.842774793849, YCl - 7 5.013600041947, 5.186250210015, 5.538450215997, 5.788150260993, YCl - 8 5.919199910598, 6.000000000000, 17*0.0D+00/ YCl - DATA Q_YCl/ 61023 - 1 1.78056824D+00, 2.09990211D+00, 2.51119766D+00, 2.64389939D+00, YCl - 2 2.77068025D+00, 3.10883279D+00, 3.32211653D+00, 3.56279018D+00, YCl - 3 4.03444773D+00, 4.61159348D+00, 4.85753067D+00, 5.09755379D+00, YCl - 4 5.32515700D+00, 5.56210657D+00, 5.80390860D+00, 6.07668238D+00, YCl - 5 6.45889022D+00, 6.65004395D+00, 6.85217931D+00, 7.03134224D+00, YCl - 6 7.19921826D+00, 7.48066460D+00, 7.76658621D+00, 8.01045208D+00, YCl - 7 8.23208063D+00, 8.44123834D+00, 8.83895293D+00, 9.10610766D+00, YCl - 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00, 5.266 / YCl - DATA TQ_AgCl/ 61023 - 1 1.000000000000, 1.300200139168, 1.649850093336, 1.794575060786, AgCl - 2 1.928974805755, 2.266400116301, 2.434800364419, 2.602849897044, AgCl - 3 2.880350048136, 3.176050011546, 3.451350081129, 3.698775024161, AgCl - 4 3.821525010654, 3.939024763862, 4.119549946623, 4.251674717179, AgCl - 5 4.404699777414, 4.546899777290, 4.883149819580, 5.205975132360, AgCl - 6 5.530074736071, 5.762924911129, 5.910249909837, 6.000000000000, AgCl - 7 23*0.0D+00/ AgCl - DATA Q_AgCl/ 61023 - 1 1.75579552D+00, 2.05474451D+00, 2.40375617D+00, 2.54852190D+00, AgCl - 2 2.68405379D+00, 3.05198815D+00, 3.26759355D+00, 3.50975640D+00, AgCl - 3 3.96262555D+00, 4.50022826D+00, 5.03915011D+00, 5.56016782D+00, AgCl - 4 5.83897941D+00, 6.12007207D+00, 6.56395020D+00, 6.87728624D+00, AgCl - 5 7.20923583D+00, 7.48323872D+00, 8.02378093D+00, 8.45515474D+00, AgCl - 6 8.84023857D+00, 9.09837116D+00, 9.25641951D+00, 9.35122644D+00, AgCl - 7 23*0.0D+00, 4.064 / AgCl - DATA TQ_CdCl/ 61023 - 1 1.000000000000, 1.301599917743, 1.641024890866, 1.784824832418, CdCl - 2 1.918325028011, 2.248050319542, 2.421549836825, 2.594525172448, CdCl - 3 2.890400284182, 3.222224896105, 3.397749981020, 3.551050023514, CdCl - 4 3.826825191528, 3.964775114316, 4.105424635780, 4.434750361068, CdCl - 5 4.551799893040, 4.676849883661, 4.876149807044, 5.117075207387, CdCl - 6 5.342024803787, 5.598825142881, 5.819274828495, 5.930575205845, CdCl - 7 6.000000000000, 22*0.0D+00/ CdCl - DATA Q_CdCl/ 61023 - 1 2.05569799D+00, 2.35601415D+00, 2.69475377D+00, 2.83856354D+00, CdCl - 2 2.97320581D+00, 3.33241294D+00, 3.55402620D+00, 3.80319754D+00, CdCl - 3 4.28673290D+00, 4.88997907D+00, 5.22660220D+00, 5.52876480D+00, CdCl - 4 6.09661103D+00, 6.39687477D+00, 6.71275419D+00, 7.44757772D+00, CdCl - 5 7.68897722D+00, 7.92827344D+00, 8.26890703D+00, 8.62370910D+00, CdCl - 6 8.91451242D+00, 9.21606845D+00, 9.45902865D+00, 9.57808713D+00, CdCl - 7 9.65144764D+00, 22*0.0D+00, 6.066 / CdCl - DATA TQ_InCl/ 61023 - 1 1.000000000000, 1.314800061372, 1.676924862147, 1.812324999740, InCl - 2 1.936925000816, 2.105349614183, 2.248750205615, 2.464750091975, InCl - 3 2.689024748006, 2.984024817836, 3.145675353805, 3.302374791377, InCl - 4 3.444949692847, 3.581900339729, 3.700549923320, 3.821600026672, InCl - 5 3.915399897832, 4.015200304954, 4.161200100380, 4.232550074580, InCl - 6 4.311200207368, 4.392724974690, 4.474425249209, 4.643575143187, InCl - 7 4.789700020197, 5.032150201043, 5.320924897945, 5.474850358516, InCl - 8 5.634250070606, 5.854299648611, 6.000000000000, 16*0.0D+00/ InCl - DATA Q_InCl/ 61023 - 1 1.80767694D+00, 2.12133560D+00, 2.48294098D+00, 2.61862986D+00, InCl - 2 2.74510104D+00, 2.92384220D+00, 3.08993002D+00, 3.37473674D+00, InCl - 3 3.71659204D+00, 4.22479696D+00, 4.52453272D+00, 4.82665817D+00, InCl - 4 5.11116012D+00, 5.39473819D+00, 5.65268950D+00, 5.93692804D+00, InCl - 5 6.18140458D+00, 6.47002970D+00, 6.92529586D+00, 7.14600435D+00, InCl - 6 7.37793945D+00, 7.60130282D+00, 7.80633176D+00, 8.17586008D+00, InCl - 7 8.44626539D+00, 8.81906307D+00, 9.17891017D+00, 9.35119199D+00, InCl - 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00, InCl - 9 3.244 / InCl - DATA TQ_SnCl/ 61023 - 1 1.000000000000, 1.131650153393, 1.360775150747, 1.735275143847, SnCl - 2 1.863050090066, 1.982625076761, 2.274999624521, 2.465200109290, SnCl - 3 2.670924922600, 2.798299834348, 2.941174835519, 3.087699663467, SnCl - 4 3.440699738546, 3.572725190251, 3.712724680983, 3.830725081811, SnCl - 5 3.946700040759, 4.121175122894, 4.267549948893, 4.416299753940, SnCl - 6 4.565524697729, 4.754349981705, 4.942325078715, 5.266350117791, SnCl - 7 5.572775173937, 5.814024748772, 5.928224925120, 6.000000000000, SnCl - 8 19*0.0D+00/ SnCl - DATA Q_SnCl/ 61023 - 1 2.40606679D+00, 2.53529570D+00, 2.76161442D+00, 3.13382073D+00, SnCl - 2 3.26156522D+00, 3.38273618D+00, 3.70375594D+00, 3.94854768D+00, SnCl - 3 4.25200551D+00, 4.45942582D+00, 4.71073248D+00, 4.99114774D+00, SnCl - 4 5.74841492D+00, 6.04853158D+00, 6.37349995D+00, 6.65598848D+00, SnCl - 5 6.94325719D+00, 7.38267746D+00, 7.73753659D+00, 8.07005027D+00, SnCl - 6 8.37080588D+00, 8.70694888D+00, 9.00005436D+00, 9.43510738D+00, SnCl - 7 9.79552031D+00, 1.00598752D+01, 1.01813489D+01, 1.02568227D+01, SnCl - 8 19*0.0D+00, 5.958 / SnCl - DATA TQ_SbCl/ 61023 - 1 1.000000000000, 1.351249944473, 1.766149895983, 1.907149842290, SbCl - 2 2.055175270716, 2.335549939619, 2.450899991304, 2.577525350702, SbCl - 3 2.679150124950, 2.774624684721, 2.998900187082, 3.163100273526, SbCl - 4 3.330124941302, 3.541374723189, 3.718975035925, 4.007374715534, SbCl - 5 4.113824978164, 4.214300018903, 4.369474965073, 4.480874742754, SbCl - 6 4.586699748921, 4.689224722402, 4.885725098872, 5.133474900457, SbCl - 7 5.353574770765, 5.603224848245, 5.820999908816, 5.931250096002, SbCl - 8 6.000000000000, 18*0.0D+00/ SbCl - DATA Q_SbCl/ 61023 - 1 2.27224697D+00, 2.62220215D+00, 3.03650613D+00, 3.17791160D+00, SbCl - 2 3.32914820D+00, 3.64543066D+00, 3.79786470D+00, 3.98666757D+00, SbCl - 3 4.15561378D+00, 4.32744546D+00, 4.76733258D+00, 5.10644930D+00, SbCl - 4 5.45573979D+00, 5.89812525D+00, 6.27142203D+00, 6.89649198D+00, SbCl - 5 7.13927335D+00, 7.37472412D+00, 7.74174506D+00, 7.99772620D+00, SbCl - 6 8.22812388D+00, 8.43644231D+00, 8.79324992D+00, 9.17496745D+00, SbCl - 7 9.46837649D+00, 9.76808407D+00, 1.00117187D+01, 1.01309427D+01, SbCl - 8 1.02042524D+01, 18*0.0D+00, 6.487 / SbCl - DATA TQ_ICl/ 61023 - 1 1.000000000000, 1.343849970920, 1.741899825171, 1.879350109877, ICl - 2 2.006649846116, 2.185500314797, 2.330525041179, 2.548099793920, ICl - 3 2.768550150742, 2.996425197356, 3.210100006501, 3.305775174760, ICl - 4 3.400049638309, 3.574574873126, 3.636324990720, 3.700599933830, ICl - 5 3.785449938024, 3.881449870618, 3.953675144895, 4.029374839711, ICl - 6 4.128024698737, 4.229649586272, 4.423074775181, 4.591699873283, ICl - 7 4.760500138883, 4.925975035636, 5.097649877096, 5.338424820606, ICl - 8 5.673449858834, 5.877849663249, 6.000000000000, 16*0.0D+00/ ICl - DATA Q_ICl/ 61023 - 1 1.78791242D+00, 2.13048656D+00, 2.52797449D+00, 2.66563800D+00, ICl - 2 2.79456501D+00, 2.98382479D+00, 3.15163140D+00, 3.43857043D+00, ICl - 3 3.77453672D+00, 4.16214608D+00, 4.55420083D+00, 4.73757508D+00, ICl - 4 4.92508190D+00, 5.32286856D+00, 5.49497092D+00, 5.69506879D+00, ICl - 5 5.98296378D+00, 6.31846571D+00, 6.56363327D+00, 6.80658659D+00, ICl - 6 7.09690221D+00, 7.36353370D+00, 7.78879670D+00, 8.09306773D+00, ICl - 7 8.35980627D+00, 8.59940304D+00, 8.83217251D+00, 9.13655000D+00, ICl - 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00, ICl - 9 6.269 / ICl - DATA TQ_CsCl/ 61023 - 1 1.000000000000, 1.553424793174, 1.772750055097, 1.962400101384, CsCl - 2 2.142975035535, 2.372700380032, 2.603849733985, 2.839224998484, CsCl - 3 3.110049667902, 3.321600039096, 3.503324749630, 3.618175180514, CsCl - 4 3.733799864748, 3.892174988361, 3.970225232416, 4.052449768074, CsCl - 5 4.149849650305, 4.241050016366, 4.412625360670, 4.609749705212, CsCl - 6 4.786300123036, 4.976425150563, 5.155224792661, 5.645750323601, CsCl - 7 5.857900006563, 6.000000000000, 21*0.0D+00/ CsCl - DATA Q_CsCl/ 61023 - 1 1.98668020D+00, 2.53920748D+00, 2.76087448D+00, 2.96386175D+00, CsCl - 2 3.18001616D+00, 3.49876052D+00, 3.86728925D+00, 4.28153616D+00, CsCl - 3 4.79445807D+00, 5.21924806D+00, 5.60726659D+00, 5.86829400D+00, CsCl - 4 6.14267133D+00, 6.52289007D+00, 6.70374568D+00, 6.88457292D+00, CsCl - 5 7.08257888D+00, 7.25077566D+00, 7.52474541D+00, 7.78599006D+00, CsCl - 6 7.99028908D+00, 8.19565234D+00, 8.38347304D+00, 8.89030950D+00, CsCl - 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00, 5.380 / CsCl - DATA TQ_BaCl/ 61023 - 1 1.000000000000, 1.312524989068, 1.620249894398, 1.756825156494, BaCl - 2 1.881250162034, 2.051824883098, 2.199424888336, 2.432349903116, BaCl - 3 2.665299913194, 2.927374798553, 3.177574774048, 3.309800366561, BaCl - 4 3.433775152820, 3.575224850198, 3.681350069134, 3.783350121675, BaCl - 5 3.885075227185, 4.036675208907, 4.116350054699, 4.197975153187, BaCl - 6 4.303775047399, 4.405899924854, 4.603199839147, 4.910725002800, BaCl - 7 5.083525289408, 5.256624850718, 5.567625102773, 5.863450028372, BaCl - 8 5.945424783754, 6.000000000000, 17*0.0D+00/ BaCl - DATA Q_BaCl/ 61023 - 1 2.28720737D+00, 2.59896256D+00, 2.90634689D+00, 3.04319522D+00, BaCl - 2 3.16944335D+00, 3.35041258D+00, 3.52160906D+00, 3.83123797D+00, BaCl - 3 4.19035897D+00, 4.64141160D+00, 5.10454846D+00, 5.35933755D+00, BaCl - 4 5.60653917D+00, 5.90824698D+00, 6.15887139D+00, 6.42521118D+00, BaCl - 5 6.71369492D+00, 7.16582820D+00, 7.40252518D+00, 7.63759335D+00, BaCl - 6 7.92537169D+00, 8.18151559D+00, 8.61438787D+00, 9.15284803D+00, BaCl - 7 9.40377425D+00, 9.63064622D+00, 9.99883121D+00, 1.03220145D+01, BaCl - 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00, 8.351 / BaCl - DATA TQ_YbCl/ 61023 - 1 1.000000000000, 1.314325046275, 1.646450006600, 1.777325144147, YbCl - 2 1.898800057398, 2.198300081034, 2.394450335718, 2.594675204426, YbCl - 3 2.876924674308, 3.041724694019, 3.205450019637, 3.341524904063, YbCl - 4 3.477000049662, 3.593775009128, 3.738849952558, 3.846400034120, YbCl - 5 3.958600285699, 4.103399814844, 4.180975140103, 4.267249978695, YbCl - 6 4.431475056351, 4.596549996837, 4.926299977793, 5.096075088545, YbCl - 7 5.265275293782, 5.572225160073, 5.864474849660, 6.000000000000, YbCl - 8 19*0.0D+00/ YbCl - DATA Q_YbCl/ 61023 - 1 2.28720737D+00, 2.60075959D+00, 2.93252975D+00, 3.06368113D+00, YbCl - 2 3.18689664D+00, 3.51587045D+00, 3.76922229D+00, 4.06507044D+00, YbCl - 3 4.53651981D+00, 4.83404254D+00, 5.14185272D+00, 5.40576140D+00, YbCl - 4 5.67632705D+00, 5.91840185D+00, 6.23812365D+00, 6.49463735D+00, YbCl - 5 6.78119555D+00, 7.16734599D+00, 7.37266360D+00, 7.59310804D+00, YbCl - 6 7.97800571D+00, 8.31394912D+00, 8.85807293D+00, 9.09208263D+00, YbCl - 7 9.30536535D+00, 9.65985241D+00, 9.97499077D+00, 1.01169331D+01, YbCl - 8 19*0.0D+00, 3.864 / YbCl - DATA TQ_AuCl/ 61023 - 1 1.000000000000, 1.359475128303, 1.729750016205, 1.865649800041, AuCl - 2 1.993499857730, 2.307374910537, 2.488649993679, 2.671324853715, AuCl - 3 2.962974728773, 3.293624785405, 3.419174913004, 3.549900175238, AuCl - 4 3.657450235961, 3.798449860624, 3.894750411459, 3.997825365274, AuCl - 5 4.138850095957, 4.303049895924, 4.472624873851, 4.644175269698, AuCl - 6 4.963349803202, 5.120149923029, 5.288600196137, 5.580575058926, AuCl - 7 5.845625170323, 5.939074734120, 6.000000000000, 20*0.0D+00/ AuCl - DATA Q_AuCl/ 61023 - 1 1.98617737D+00, 2.34480785D+00, 2.71472293D+00, 2.85078310D+00, AuCl - 2 2.98001661D+00, 3.32252604D+00, 3.55419439D+00, 3.81893462D+00, AuCl - 3 4.29835267D+00, 4.90157645D+00, 5.14225385D+00, 5.39900816D+00, AuCl - 4 5.61669416D+00, 5.91829059D+00, 6.14032728D+00, 6.39325332D+00, AuCl - 5 6.75358787D+00, 7.16445159D+00, 7.55121110D+00, 7.89397023D+00, AuCl - 6 8.41874064D+00, 8.63701911D+00, 8.85207127D+00, 9.19320698D+00, AuCl - 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00, AuCl - 8 3.286 / AuCl - DATA TQ_HgCl/ 61023 - 1 1.000000000000, 1.305674833448, 1.598424855988, 1.741599818105, HgCl - 2 1.873099942917, 2.200424886188, 2.395025446315, 2.582000339350, HgCl - 3 2.802924849412, 3.010875078002, 3.219425133654, 3.394300309090, HgCl - 4 3.508349881574, 3.611249916248, 3.720825115268, 3.830700076463, HgCl - 5 3.929525220910, 4.034799893099, 4.140750212865, 4.242400303696, HgCl - 6 4.401124860265, 4.528824929609, 4.627074658431, 4.724175214136, HgCl - 7 4.918174698298, 5.128274740027, 5.367750250868, 5.620324962502, HgCl - 8 5.812000083382, 5.928700025283, 6.000000000000, 16*0.0D+00/ HgCl - DATA Q_HgCl/ 61023 - 1 2.28720737D+00, 2.59212401D+00, 2.88452215D+00, 3.02780769D+00, HgCl - 2 3.16065495D+00, 3.51897514D+00, 3.77112858D+00, 4.04707205D+00, HgCl - 3 4.41054662D+00, 4.78163410D+00, 5.17561090D+00, 5.52183116D+00, HgCl - 4 5.75665042D+00, 5.97429950D+00, 6.20921707D+00, 6.44412215D+00, HgCl - 5 6.65363451D+00, 6.87773200D+00, 7.10934378D+00, 7.33975945D+00, HgCl - 6 7.70702872D+00, 7.99345584D+00, 8.20066621D+00, 8.39177227D+00, HgCl - 7 8.73312333D+00, 9.05150117D+00, 9.36823989D+00, 9.66843282D+00, HgCl - 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00, HgCl - 9 3.765 / HgCl - DATA TQ_TlCl/ 61023 - 1 1.000000000000, 1.269924980778, 1.647600023583, 1.768274940073, TlCl - 2 1.881900177957, 2.158925044099, 2.321650062396, 2.484124807544, TlCl - 3 2.816624939824, 3.146475215791, 3.412925305720, 3.651850027080, TlCl - 4 3.753974892290, 3.867975236223, 3.979999552305, 4.090350103601, TlCl - 5 4.193125001872, 4.328025250010, 4.468725006821, 4.819099848754, TlCl - 6 5.007799765847, 5.205675072093, 5.424550098141, 5.695174733110, TlCl - 7 5.875849852976, 6.000000000000, 21*0.0D+00/ TlCl - DATA Q_TlCl/ 61023 - 1 1.88395109D+00, 2.15301974D+00, 2.53021921D+00, 2.65121315D+00, TlCl - 2 2.76650480D+00, 3.06845067D+00, 3.27251493D+00, 3.50136854D+00, TlCl - 3 4.04069217D+00, 4.64481694D+00, 5.16892475D+00, 5.67017077D+00, TlCl - 4 5.89871696D+00, 6.16684169D+00, 6.44102479D+00, 6.71252877D+00, TlCl - 5 6.95597000D+00, 7.24827376D+00, 7.51303836D+00, 8.02439874D+00, TlCl - 6 8.24988343D+00, 8.47178710D+00, 8.70890692D+00, 8.99476609D+00, TlCl - 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00, 6.345 / TlCl - DATA TQ_PbCl/ 61023 - 1 1.000000000000, 1.093824989678, 1.242074798286, 1.596849822281, PbCl - 2 1.746674932072, 1.882400190206, 2.083225341988, 2.225825245153, PbCl - 3 2.429050095289, 2.626299787078, 2.854849557346, 3.105424626181, PbCl - 4 3.232099979232, 3.356824943256, 3.517674961032, 3.683525104128, PbCl - 5 3.854849578221, 4.019075276294, 4.162425360177, 4.450249855111, PbCl - 6 4.693150012909, 4.816599938559, 4.952400312858, 5.248450253895, PbCl - 7 5.550275129704, 5.808300065891, 5.925825048768, 6.000000000000, PbCl - 8 19*0.0D+00/ PbCl - DATA Q_PbCl/ 61023 - 1 2.49259818D+00, 2.58495419D+00, 2.73144120D+00, 3.08380290D+00, PbCl - 2 3.23324125D+00, 3.36987943D+00, 3.58105359D+00, 3.74541096D+00, PbCl - 3 4.01053152D+00, 4.30465990D+00, 4.68410434D+00, 5.13520845D+00, PbCl - 4 5.37377347D+00, 5.61542498D+00, 5.94043526D+00, 6.29780179D+00, PbCl - 5 6.69325841D+00, 7.08729747D+00, 7.42857178D+00, 8.07498622D+00, PbCl - 6 8.57027806D+00, 8.80008467D+00, 9.03389162D+00, 9.47977524D+00, PbCl - 7 9.86693732D+00, 1.01649734D+01, 1.02944141D+01, 1.03746479D+01, PbCl - 8 19*0.0D+00, 3.408 / PbCl - DATA TQ_AlSe/ 61023 - 1 1.000000000000, 1.363774977875, 1.759850235253, 1.907624782836, AlSe - 2 2.048699910702, 2.273649844337, 2.407775219798, 2.554375168962, AlSe - 3 2.699624872374, 2.982650048558, 3.272550037317, 3.534849884312, AlSe - 4 3.789450069458, 3.907400247703, 4.022300091297, 4.203525172148, AlSe - 5 4.349600288104, 4.510050221353, 4.655949930091, 4.843499947136, AlSe - 6 5.087499608233, 5.318774897510, 5.588574850450, 5.804925290923, AlSe - 7 5.925600085913, 6.000000000000, 21*0.0D+00/ AlSe - DATA Q_AlSe/ 61023 - 1 2.18589452D+00, 2.54859365D+00, 2.94418208D+00, 3.09197126D+00, AlSe - 2 3.23398913D+00, 3.47040796D+00, 3.62517353D+00, 3.81213380D+00, AlSe - 3 4.01750648D+00, 4.47015009D+00, 4.98831907D+00, 5.49047450D+00, AlSe - 4 6.00931760D+00, 6.26540315D+00, 6.52438425D+00, 6.94001990D+00, AlSe - 5 7.26587077D+00, 7.59954025D+00, 7.87477762D+00, 8.18925036D+00, AlSe - 6 8.54357744D+00, 8.83883207D+00, 9.15210240D+00, 9.38861679D+00, AlSe - 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00, 4.885 / AlSe - DATA TQ_SiSe/ 61023 - 1 1.000000000000, 1.138774844796, 1.363425033468, 1.850174909308, SiSe - 2 2.007149761994, 2.152025060983, 2.366875165709, 2.513374989950, SiSe - 3 2.724775317493, 2.930225256849, 3.198050138816, 3.455625066252, SiSe - 4 3.577775307746, 3.697025145878, 3.783075168948, 3.901249882483, SiSe - 5 3.983924826741, 4.069574778750, 4.210449966090, 4.281700107677, SiSe - 6 4.360049663211, 4.447150143620, 4.536400144282, 4.720250218813, SiSe - 7 4.860224707642, 5.011349999844, 5.164275077172, 5.309750351765, SiSe - 8 5.589925136227, 5.845600174469, 5.939299696915, 6.000000000000, SiSe - 9 15*0.0D+00/ SiSe - DATA Q_SiSe/ 61023 - 1 1.56356988D+00, 1.70125653D+00, 1.92474738D+00, 2.41040136D+00, SiSe - 2 2.56736930D+00, 2.71332935D+00, 2.93947675D+00, 3.10927406D+00, SiSe - 3 3.38801949D+00, 3.69902937D+00, 4.15403032D+00, 4.63070085D+00, SiSe - 4 4.86754653D+00, 5.10705096D+00, 5.28925656D+00, 5.56563188D+00, SiSe - 5 5.78641157D+00, 6.04093087D+00, 6.49306229D+00, 6.72162902D+00, SiSe - 6 6.96295639D+00, 7.21346059D+00, 7.44814102D+00, 7.86351457D+00, SiSe - 7 8.12777962D+00, 8.37532390D+00, 8.59699629D+00, 8.78902231D+00, SiSe - 8 9.12574386D+00, 9.41005036D+00, 9.51082269D+00, 9.57538273D+00, SiSe - 9 15*0.0D+00, 5.016 / SiSe - DATA TQ_GeSe/ 61023 - 1 1.000000000000, 1.357950101799, 1.749849985005, 1.889449848331, GeSe - 2 2.020350403626, 2.341774852862, 2.529674769193, 2.718825030050, GeSe - 3 3.027375135719, 3.192900043409, 3.358474916399, 3.498675213076, GeSe - 4 3.629049913210, 3.749525068565, 3.871800265339, 3.986224923009, GeSe - 5 4.095175222947, 4.270350393476, 4.406625086237, 4.551075017690, GeSe - 6 4.677624796891, 5.005949949463, 5.157100175967, 5.307524887316, GeSe - 7 5.589475040968, 5.821525015551, 5.931375075661, 6.000000000000, GeSe - 8 19*0.0D+00/ GeSe - DATA Q_GeSe/ 61023 - 1 1.86087160D+00, 2.21771453D+00, 2.60915344D+00, 2.74890551D+00, GeSe - 2 2.88120236D+00, 3.23270411D+00, 3.47480902D+00, 3.75226775D+00, GeSe - 3 4.26729390D+00, 4.56786813D+00, 4.88141580D+00, 5.15588511D+00, GeSe - 4 5.41896804D+00, 5.67130943D+00, 5.94241882D+00, 6.21688772D+00, GeSe - 5 6.49913134D+00, 6.97528962D+00, 7.33206269D+00, 7.67130257D+00, GeSe - 6 7.92975027D+00, 8.46321584D+00, 8.66605149D+00, 8.85305941D+00, GeSe - 7 9.17895957D+00, 9.43225516D+00, 9.54909661D+00, 9.62133078D+00, GeSe - 8 19*0.0D+00, 3.846 / GeSe - DATA TQ_KBr/ 61023 - 1 1.000000000000, 1.551624923532, 1.766199897142, 1.953999890711, KBr - 2 2.145175412922, 2.355649675614, 2.586624763890, 2.819549777406, KBr - 3 3.083075355218, 3.292549555730, 3.471300034264, 3.591799858071, KBr - 4 3.713724896721, 3.867775270126, 4.026925033363, 4.118450130943, KBr - 5 4.206125166142, 4.371950296160, 4.570249739636, 4.748975171696, KBr - 6 4.946425008513, 5.123850194295, 5.617075216032, 5.850950213048, KBr - 7 6.000000000000, 22*0.0D+00/ KBr - DATA Q_KBr/ 61023 - 1 1.93515252D+00, 2.48575372D+00, 2.70254150D+00, 2.90309439D+00, KBr - 2 3.13193932D+00, 3.42311965D+00, 3.78885701D+00, 4.19699561D+00, KBr - 3 4.69459426D+00, 5.11435010D+00, 5.49490249D+00, 5.76718374D+00, KBr - 4 6.05394020D+00, 6.41882430D+00, 6.77313857D+00, 6.95727268D+00, KBr - 5 7.11783250D+00, 7.38077078D+00, 7.64041666D+00, 7.84448148D+00, KBr - 6 8.05601019D+00, 8.24184906D+00, 8.75129895D+00, 8.98974886D+00, KBr - 7 9.14085175D+00, 22*0.0D+00, 5.805 / KBr - DATA TQ_SiTe/ 61023 - 1 1.000000000000, 1.384025204864, 1.798450151751, 1.942100113005, SiTe - 2 2.077475332903, 2.410699999641, 2.584775086453, 2.758074808775, SiTe - 3 3.078600174409, 3.422674707331, 3.570024691966, 3.704450017666, SiTe - 4 3.810900262604, 3.923249818911, 4.016975024902, 4.116900167296, SiTe - 5 4.254900114654, 4.327550328252, 4.405924930419, 4.557399888272, SiTe - 6 4.710000051927, 5.016075152887, 5.317775058762, 5.595350205404, SiTe - 7 5.845425203492, 5.939299696915, 6.000000000000, 20*0.0D+00/ SiTe - DATA Q_SiTe/ 61023 - 1 1.93521244D+00, 2.31824682D+00, 2.73225081D+00, 2.87598387D+00, SiTe - 2 3.01251080D+00, 3.37534408D+00, 3.59772904D+00, 3.84743879D+00, SiTe - 3 4.37390163D+00, 5.00357257D+00, 5.28675881D+00, 5.55125080D+00, SiTe - 4 5.76678689D+00, 6.00604958D+00, 6.22105509D+00, 6.46803886D+00, SiTe - 5 6.82670768D+00, 7.01422558D+00, 7.20946623D+00, 7.55648839D+00, SiTe - 6 7.86221555D+00, 8.36579564D+00, 8.76881104D+00, 9.09502836D+00, SiTe - 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00, SiTe - 8 5.284 / SiTe - DATA TQ_GeTe/ 61023 - 1 1.000000000000, 1.336825076729, 1.683574903833, 1.815225068531, GeTe - 2 1.938275023302, 2.237775135749, 2.429700223970, 2.622575402900, GeTe - 3 2.960799908302, 3.133849992715, 3.305550213614, 3.457325430935, GeTe - 4 3.595750140468, 3.715225131691, 3.841699858244, 3.940599730638, GeTe - 5 4.046899749523, 4.192975025751, 4.268525147980, 4.350075358487, GeTe - 6 4.491400066792, 4.625174953225, 4.815524698037, 4.967274783635, GeTe - 7 5.126799684843, 5.280499834596, 5.572825166022, 5.822075127369, GeTe - 8 5.931350079729, 6.000000000000, 17*0.0D+00/ GeTe - DATA Q_GeTe/ 61023 - 1 2.02879229D+00, 2.36490334D+00, 2.71138252D+00, 2.84331853D+00, GeTe - 2 2.96807200D+00, 3.29642669D+00, 3.54329376D+00, 3.82632493D+00, GeTe - 3 4.39398090D+00, 4.71028383D+00, 5.03669422D+00, 5.33421732D+00, GeTe - 4 5.61305901D+00, 5.86147688D+00, 6.13908972D+00, 6.37453410D+00, GeTe - 5 6.64982426D+00, 7.05103657D+00, 7.25649507D+00, 7.46851743D+00, GeTe - 6 7.80142606D+00, 8.07293166D+00, 8.39662576D+00, 8.61655310D+00, GeTe - 7 8.82452373D+00, 9.01060987D+00, 9.34182205D+00, 9.61016475D+00, GeTe - 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00, 3.478 / GeTe - DATA TQ_KI/ 61023 - 1 1.000000000000, 1.300275127306, 1.516874895381, 1.697200238145, KI - 2 1.897450029877, 2.072600203029, 2.314624636718, 2.577925281973, KI - 3 2.832250402570, 3.084875075349, 3.296324857211, 3.483349942564, KI - 4 3.603424810926, 3.723875138291, 3.884625157902, 3.966199947527, KI - 5 4.051774884333, 4.160349920113, 4.261399983751, 4.451350092669, KI - 6 4.618375152350, 4.785324914504, 4.960899897110, 5.137874875024, KI - 7 5.720050282265, 5.890200320329, 6.000000000000, 20*0.0D+00/ KI - DATA Q_KI/ 61023 - 1 2.05983597D+00, 2.35952236D+00, 2.57605811D+00, 2.75825750D+00, KI - 2 2.97163447D+00, 3.18008139D+00, 3.51474737D+00, 3.93787386D+00, KI - 3 4.39136132D+00, 4.87368406D+00, 5.29935675D+00, 5.69844525D+00, KI - 4 5.97065032D+00, 6.25563166D+00, 6.64044329D+00, 6.82914513D+00, KI - 5 7.01730829D+00, 7.23818835D+00, 7.42494028D+00, 7.73240837D+00, KI - 6 7.96783178D+00, 8.18285640D+00, 8.39557283D+00, 8.60060698D+00, KI - 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00, KI - 8 4.476 / KI -C -C Molecular equilibrium constants -C - DATA TK_H2/ 61023 - 1 1.000000000000, 1.003375065592, 1.008575200994, 1.021875007743, H2 - 2 1.055974848325, 1.142724927983, 1.258100169405, 1.379100084934, H2 - 3 1.491324805052, 1.576374840096, 1.657524775856, 1.750224994401, H2 - 4 1.845324815624, 1.968375067951, 2.110949871403, 2.243825077473, H2 - 5 2.475175337611, 2.774474710971, 2.940074606064, 3.098800127631, H2 - 6 3.466774839261, 3.633024808774, 3.715650055958, 3.789874998827, H2 - 7 3.931225103529, 4.070749869855, 4.141999997678, 4.214825135064, H2 - 8 4.293574757773, 4.382699744443, 4.439974574480, 4.502874665049, H2 - 9 4.556175101464, 4.609949670802, 4.680125284990, 4.756849810508, H2 - A 4.843925036993, 4.932074959236, 5.094300117140, 5.203175248972, H2 - B 5.325324881232, 5.447575229070, 5.570174732201, 5.743800098848, H2 - C 5.885075206169, 6.000000000000, 13*0.0D+00/ H2 - DATA K_H2/ 61023 - 1 -7.02433708D-05, 6.00191140D-02, 1.51813078D-01, 3.82350693D-01, H2 - 2 9.46674137D-01, 2.22548710D+00, 3.63419711D+00, 4.82934041D+00, H2 - 3 5.73200886D+00, 6.30256581D+00, 6.76422340D+00, 7.20445283D+00, H2 - 4 7.57889955D+00, 7.98413639D+00, 8.38727116D+00, 8.72478441D+00, H2 - 5 9.24776770D+00, 9.82595216D+00, 1.01136917D+01, 1.03726801D+01, H2 - 6 1.08809619D+01, 1.10462157D+01, 1.11103323D+01, 1.11590594D+01, H2 - 7 1.12375466D+01, 1.13110791D+01, 1.13514642D+01, 1.13982785D+01, H2 - 8 1.14635044D+01, 1.15793190D+01, 1.16944166D+01, 1.18634087D+01, H2 - 9 1.20332721D+01, 1.22169467D+01, 1.24586341D+01, 1.27113178D+01, H2 - A 1.29751770D+01, 1.32163105D+01, 1.36013651D+01, 1.38271236D+01, H2 - B 1.40587426D+01, 1.42746288D+01, 1.44804325D+01, 1.47603676D+01, H2 - C 1.49820289D+01, 1.51598432D+01, 13*0.0D+00/ H2 - DATA TK_Li2/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, Li2 - 2 1.050675063582, 1.130075123155, 1.223649860222, 1.329924932897, Li2 - 3 1.405425125404, 1.482950097052, 1.556924868524, 1.634875238792, Li2 - 4 1.790824991476, 1.946950221402, 2.093374925785, 2.239599852023, Li2 - 5 2.602374975111, 2.745800059763, 2.887649853384, 3.021225259179, Li2 - 6 3.134475122200, 3.245549995072, 3.335250003247, 3.430650188021, Li2 - 7 3.535700002247, 3.637049869842, 3.722674877533, 3.793349734009, Li2 - 8 3.865199827306, 3.903100047213, 3.942275088100, 3.979974556500, Li2 - 9 4.017174993347, 4.062749972650, 4.110349733774, 4.181025131745, Li2 - A 4.262724850645, 4.342624773587, 4.422324682289, 4.497600407756, Li2 - B 4.618025213359, 4.727924882505, 4.866325055494, 5.002449596458, Li2 - C 5.181525055940, 5.314849598260, 5.436900111861, 5.551249973258, Li2 - D 5.782450248461, 5.915974790863, 5.967174794729, 6.000000000000, Li2 - E 7*0.0D+00/ Li2 - DATA K_Li2/ 61023 - 1 1.55619155D-05, 5.25199596D-02, 1.28978979D-01, 3.24743590D-01, Li2 - 2 8.04097207D-01, 1.90611141D+00, 2.99618933D+00, 4.01298002D+00, Li2 - 3 4.61968605D+00, 5.16082594D+00, 5.61223511D+00, 6.03034581D+00, Li2 - 4 6.72620354D+00, 7.28173247D+00, 7.70827492D+00, 8.06161383D+00, Li2 - 5 8.69296894D+00, 8.86846813D+00, 9.01149068D+00, 9.12273414D+00, Li2 - 6 9.20044650D+00, 9.26006875D+00, 9.29340461D+00, 9.31363670D+00, Li2 - 7 9.32507269D+00, 9.34116988D+00, 9.37352680D+00, 9.42582867D+00, Li2 - 8 9.52211504D+00, 9.60014748D+00, 9.70694077D+00, 9.83785339D+00, Li2 - 9 9.99417703D+00, 1.02176777D+01, 1.04779065D+01, 1.08861238D+01, Li2 - A 1.13502725D+01, 1.17701857D+01, 1.21472329D+01, 1.24658522D+01, Li2 - B 1.29095593D+01, 1.32568939D+01, 1.36354253D+01, 1.39611362D+01, Li2 - C 1.43448899D+01, 1.46147291D+01, 1.48597746D+01, 1.50909072D+01, Li2 - D 1.55584395D+01, 1.58219620D+01, 1.59208327D+01, 1.59835107D+01, Li2 - E 7*0.0D+00/ Li2 - DATA TK_B2/ 61023 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, B2 - 2 1.054849813681, 1.140699889545, 1.241774791551, 1.358525111793, B2 - 3 1.437500014154, 1.516149878850, 1.658624800766, 1.747849955977, B2 - 4 1.836600069931, 1.998449966088, 2.116275028381, 2.244699930050, B2 - 5 2.357875014367, 2.467524720330, 2.842399748590, 3.047049735273, B2 - 6 3.297249702255, 3.520325403388, 3.644875417778, 3.756274906334, B2 - 7 3.843800007864, 3.930825175301, 4.010450163100, 4.086574779387, B2 - 8 4.131299908317, 4.176849887366, 4.221050081506, 4.264250177872, B2 - 9 4.345850130692, 4.416899654880, 4.496100120456, 4.576150039497, B2 - A 4.662950297845, 4.751649731905, 4.921574805711, 5.052324790662, B2 - B 5.192875050928, 5.339450030345, 5.488075096326, 5.712074695806, B2 - C 5.903225041075, 6.000000000000, 13*0.0D+00/ B2 - DATA K_B2/ 61023 - 1 -5.87280360D-05, 5.98579730D-02, 1.50566522D-01, 3.80222060D-01, B2 - 2 9.41005333D-01, 2.23021711D+00, 3.50412051D+00, 4.70738318D+00, B2 - 3 5.38784009D+00, 5.97682201D+00, 6.86056856D+00, 7.31756765D+00, B2 - 4 7.71382651D+00, 8.31945479D+00, 8.68792455D+00, 9.03837739D+00, B2 - 5 9.31306904D+00, 9.55457159D+00, 1.02237027D+01, 1.04939191D+01, B2 - 6 1.07493811D+01, 1.09232979D+01, 1.10016169D+01, 1.10603684D+01, B2 - 7 1.11002644D+01, 1.11394903D+01, 1.11862403D+01, 1.12619845D+01, B2 - 8 1.13338819D+01, 1.14376371D+01, 1.15731483D+01, 1.17394260D+01, B2 - 9 1.21266198D+01, 1.25043149D+01, 1.29256992D+01, 1.33246817D+01, B2 - A 1.37140888D+01, 1.40647780D+01, 1.46239067D+01, 1.49785481D+01, B2 - B 1.53096724D+01, 1.56168216D+01, 1.59011883D+01, 1.62971948D+01, B2 - C 1.66174384D+01, 1.67761998D+01, 13*0.0D+00/ B2 - DATA TK_C2/ 61023 - 1 1.000000000000, 1.003500068803, 1.008975204486, 1.022975034992, C2 - 2 1.058749924759, 1.150500109400, 1.260725101543, 1.387974810374, C2 - 3 1.477474949136, 1.566400075365, 1.751725042524, 1.932874893883, C2 - 4 2.013174947013, 2.089475028307, 2.185775268665, 2.286725215931, C2 - 5 2.393375111349, 2.481274795711, 2.580349997879, 2.669875055394, C2 - 6 2.786100083517, 2.907800204917, 3.093599979220, 3.261399992803, C2 - 7 3.383649945896, 3.499475078433, 3.720275205817, 3.818624913890, C2 - 8 3.928199935206, 3.998700218325, 4.071550037630, 4.137424820098, C2 - 9 4.199674860797, 4.248225320730, 4.293799806823, 4.337349648845, C2 - A 4.380475042522, 4.422374674151, 4.462374648659, 4.534499924529, C2 - B 4.614999774041, 4.696525012752, 4.773574846023, 4.849600293321, C2 - C 5.031675099912, 5.244574953335, 5.494974875247, 5.648224904051, C2 - D 5.814149728540, 5.925900036386, 5.971175065689, 6.000000000000, C2 - E 7*0.0D+00/ C2 - DATA K_C2/ 61023 - 1 5.11390067D-05, 6.56601668D-02, 1.67446344D-01, 4.23150476D-01, C2 - 2 1.04799307D+00, 2.48167303D+00, 3.93317085D+00, 5.31339009D+00, C2 - 3 6.12840356D+00, 6.83090594D+00, 8.01382817D+00, 8.88873118D+00, C2 - 4 9.20948080D+00, 9.48291470D+00, 9.78798526D+00, 1.00599683D+01, C2 - 5 1.02918398D+01, 1.04419257D+01, 1.05758963D+01, 1.06758810D+01, C2 - 6 1.07899846D+01, 1.09002923D+01, 1.10572574D+01, 1.11848079D+01, C2 - 7 1.12663016D+01, 1.13337380D+01, 1.14425561D+01, 1.14865775D+01, C2 - 8 1.15330235D+01, 1.15607741D+01, 1.15886350D+01, 1.16185401D+01, C2 - 9 1.16633676D+01, 1.17226670D+01, 1.18091436D+01, 1.19268504D+01, C2 - A 1.20789842D+01, 1.22569482D+01, 1.24477037D+01, 1.28188563D+01, C2 - B 1.32372446D+01, 1.36374696D+01, 1.39840995D+01, 1.42948704D+01, C2 - C 1.49277854D+01, 1.55166650D+01, 1.60750250D+01, 1.63718233D+01, C2 - D 1.66690432D+01, 1.68594352D+01, 1.69348870D+01, 1.69824948D+01, C2 - E 7*0.0D+00/ C2 - DATA TK_N2/ 61023 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, N2 - 2 1.055024817960, 1.141074896378, 1.244749872337, 1.360825151606, N2 - 3 1.437850018134, 1.515149856050, 1.662924928770, 1.828074862105, N2 - 4 1.993749864000, 2.103924723524, 2.216699864813, 2.331300209482, N2 - 5 2.452650301873, 2.565599713852, 2.677599790550, 2.795524977496, N2 - 6 2.893850216045, 3.121925295852, 3.264100149857, 3.401299907196, N2 - 7 3.503224727498, 3.610124682919, 3.707500440888, 3.828150230956, N2 - 8 3.901374908766, 3.985849839051, 4.054350165515, 4.133599939964, N2 - 9 4.200649944873, 4.239974796912, 4.277000054082, 4.366350058727, N2 - A 4.405899924854, 4.445549801487, 4.487875135593, 4.555525214586, N2 - B 4.614224908121, 4.655699877589, 4.697500215403, 4.782850196563, N2 - C 4.870450000558, 4.956175191381, 5.149824633289, 5.340375080092, N2 - D 5.539799986468, 5.829225056323, 5.932124953613, 6.000000000000, N2 - E 7*0.0D+00/ N2 - DATA K_N2/ 61023 - 1 -2.08194379D-04, 6.69156843D-02, 1.68943455D-01, 4.25985569D-01, N2 - 2 1.05168413D+00, 2.47048426D+00, 3.87581687D+00, 5.13707623D+00, N2 - 3 5.82924758D+00, 6.42968807D+00, 7.36862336D+00, 8.17611709D+00, N2 - 4 8.80831224D+00, 9.15866219D+00, 9.47439608D+00, 9.76092822D+00, N2 - 5 1.00354661D+01, 1.02705377D+01, 1.04884397D+01, 1.07042126D+01, N2 - 6 1.08739185D+01, 1.12277157D+01, 1.14166360D+01, 1.15756665D+01, N2 - 7 1.16803812D+01, 1.17807180D+01, 1.18686260D+01, 1.19854737D+01, N2 - 8 1.20680243D+01, 1.21779572D+01, 1.22758075D+01, 1.23866421D+01, N2 - 9 1.24641232D+01, 1.24995713D+01, 1.25285794D+01, 1.26193416D+01, N2 - A 1.26905547D+01, 1.27902145D+01, 1.29274000D+01, 1.31965037D+01, N2 - B 1.34555845D+01, 1.36415507D+01, 1.38260468D+01, 1.41831176D+01, N2 - C 1.45151056D+01, 1.48060763D+01, 1.53608607D+01, 1.58078681D+01, N2 - D 1.62105584D+01, 1.67272183D+01, 1.68992470D+01, 1.70104897D+01, N2 - E 7*0.0D+00/ N2 - DATA TK_O2/ 61023 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021650003757, O2 - 2 1.055324827549, 1.142074914599, 1.244849875204, 1.360225141294, O2 - 3 1.445750198491, 1.533549828117, 1.619724884734, 1.712000098204, O2 - 4 1.790424982363, 1.877500048586, 1.960425063588, 2.043849837703, O2 - 5 2.167099617620, 2.286000063462, 2.544424942151, 2.967049807646, O2 - 6 3.227324996033, 3.426150009054, 3.590650050801, 3.744100038241, O2 - 7 3.849350234049, 3.965500074298, 4.054400176489, 4.102524960360, O2 - 8 4.149449715174, 4.192600085451, 4.233449921264, 4.275899817823, O2 - 9 4.315799747843, 4.352150034536, 4.391625077471, 4.430425236180, O2 - A 4.467874824365, 4.541599689786, 4.607375064381, 4.680350246965, O2 - B 4.751524752387, 4.829000097420, 4.908775044739, 5.060825286040, O2 - C 5.169199895478, 5.286600193003, 5.402500151897, 5.521300231464, O2 - D 5.711799742126, 5.866700127811, 5.948800013936, 6.000000000000, O2 - E 7*0.0D+00/ O2 - DATA K_O2/ 61023 - 1 3.32626851D-05, 6.50438266D-02, 1.63602180D-01, 4.12105605D-01, O2 - 2 1.01670515D+00, 2.39119289D+00, 3.73137247D+00, 4.94079303D+00, O2 - 3 5.67797241D+00, 6.32214032D+00, 6.86423280D+00, 7.36558121D+00, O2 - 4 7.74074510D+00, 8.11463863D+00, 8.43820041D+00, 8.73864123D+00, O2 - 5 9.14598861D+00, 9.50463992D+00, 1.01859620D+01, 1.10435395D+01, O2 - 6 1.14164868D+01, 1.16299214D+01, 1.17628722D+01, 1.18547511D+01, O2 - 7 1.19028380D+01, 1.19406499D+01, 1.19552589D+01, 1.19577285D+01, O2 - 8 1.19578060D+01, 1.19582550D+01, 1.19626944D+01, 1.19773968D+01, O2 - 9 1.20083571D+01, 1.20588590D+01, 1.21460683D+01, 1.22703136D+01, O2 - A 1.24270139D+01, 1.28192387D+01, 1.32170674D+01, 1.36586682D+01, O2 - B 1.40605975D+01, 1.44532777D+01, 1.48081080D+01, 1.53658871D+01, O2 - C 1.56908546D+01, 1.59948955D+01, 1.62599181D+01, 1.65058957D+01, O2 - D 1.68640482D+01, 1.71338804D+01, 1.72716800D+01, 1.73562085D+01, O2 - E 7*0.0D+00/ O2 - DATA TK_F2/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, F2 - 2 1.054549806722, 1.139824872219, 1.242799816429, 1.358725115268, F2 - 3 1.435199938600, 1.511175039670, 1.654050177822, 1.815125065588, F2 - 4 1.987625154283, 2.126149794608, 2.275849808036, 2.408400116039, F2 - 5 2.530149747524, 2.692100031637, 2.842699773059, 2.989049923748, F2 - 6 3.163500205155, 3.277250097704, 3.396975112882, 3.506199921256, F2 - 7 3.620475001212, 3.724675312130, 3.914575035465, 4.045499987383, F2 - 8 4.148549861130, 4.223500053362, 4.295000068424, 4.331450243876, F2 - 9 4.365799936264, 4.433125014210, 4.470875129053, 4.511599960699, F2 - A 4.559700346251, 4.614849799992, 4.677749823692, 4.721125077554, F2 - B 4.763149938383, 4.844075068708, 5.121075123482, 5.313124889047, F2 - C 5.522600009040, 5.664575026039, 5.828950099192, 5.931725018705, F2 - D 5.973400030949, 6.000000000000, 9*0.0D+00/ F2 - DATA K_F2/ 61023 - 1 -2.75304697D-05, 6.54073915D-02, 1.64649641D-01, 4.15276188D-01, F2 - 2 1.02488344D+00, 2.40905136D+00, 3.78581795D+00, 5.02985421D+00, F2 - 3 5.70931178D+00, 6.29400119D+00, 7.19859229D+00, 7.98933325D+00, F2 - 4 8.64991113D+00, 9.08658117D+00, 9.49889136D+00, 9.83047595D+00, F2 - 5 1.01131089D+01, 1.04544632D+01, 1.07311842D+01, 1.09603600D+01, F2 - 6 1.11850510D+01, 1.13057205D+01, 1.14113191D+01, 1.14862642D+01, F2 - 7 1.15400894D+01, 1.15695307D+01, 1.16030578D+01, 1.16363340D+01, F2 - 8 1.16787211D+01, 1.17210230D+01, 1.17738741D+01, 1.18088362D+01, F2 - 9 1.18503887D+01, 1.19735186D+01, 1.20787615D+01, 1.22286307D+01, F2 - A 1.24522144D+01, 1.27524499D+01, 1.31164075D+01, 1.33638971D+01, F2 - B 1.35941328D+01, 1.40031723D+01, 1.50862624D+01, 1.56375292D+01, F2 - C 1.61306564D+01, 1.64234321D+01, 1.67346799D+01, 1.69183534D+01, F2 - D 1.69909615D+01, 1.70368122D+01, 9*0.0D+00/ F2 - DATA TK_Na2/ 61023 - 1 1.000000000000, 1.003025056599, 1.007350186554, 1.018699954505, Na2 - 2 1.047800127117, 1.122699960853, 1.210675040178, 1.311349974345, Na2 - 3 1.382475179314, 1.455524934326, 1.595249790377, 1.738200078821, Na2 - 4 1.884075220535, 2.036200109994, 2.204150066878, 2.364749823008, Na2 - 5 2.525124649400, 2.704000099932, 2.870299955024, 3.012524813623, Na2 - 6 3.126974669110, 3.223700111984, 3.320924895173, 3.415449899504, Na2 - 7 3.525924812621, 3.607974996896, 3.686250218902, 3.755100094903, Na2 - 8 3.826225061467, 3.853999711993, 3.884375102928, 3.913625199536, Na2 - 9 3.942375109441, 3.979649611031, 4.029249860577, 4.061725137081, Na2 - A 4.100050388313, 4.138600042474, 4.178199925926, 4.256274917651, Na2 - B 4.355999757441, 4.458375322050, 4.556824988342, 4.650824802513, Na2 - C 4.978449805628, 5.094075067429, 5.216449907103, 5.339124963843, Na2 - D 5.469575166404, 5.659549923970, 5.868400155430, 5.948825009832, Na2 - E 5.979924547658, 6.000000000000, 5*0.0D+00/ Na2 - DATA K_Na2/ 61023 - 1 -1.19536922D-05, 5.14091717D-02, 1.24358627D-01, 3.12680259D-01, Na2 - 2 7.75607449D-01, 1.84634217D+00, 2.91194387D+00, 3.92321902D+00, Na2 - 3 4.52799796D+00, 5.07081545D+00, 5.92996173D+00, 6.61962142D+00, Na2 - 4 7.17396707D+00, 7.62750009D+00, 8.01410093D+00, 8.29879088D+00, Na2 - 5 8.52138308D+00, 8.71599015D+00, 8.85850745D+00, 8.95530461D+00, Na2 - 6 9.01500287D+00, 9.05012683D+00, 9.07003977D+00, 9.07717292D+00, Na2 - 7 9.07958826D+00, 9.08546390D+00, 9.10232194D+00, 9.13942140D+00, Na2 - 8 9.23268334D+00, 9.29642583D+00, 9.39038138D+00, 9.50763201D+00, Na2 - 9 9.64877131D+00, 9.86574353D+00, 1.01969240D+01, 1.04276389D+01, Na2 - A 1.07030556D+01, 1.09758017D+01, 1.12460780D+01, 1.17395594D+01, Na2 - B 1.22890208D+01, 1.27681499D+01, 1.31624219D+01, 1.34904930D+01, Na2 - C 1.44018815D+01, 1.46854132D+01, 1.49870105D+01, 1.52950701D+01, Na2 - D 1.56239293D+01, 1.60868531D+01, 1.65553672D+01, 1.67234646D+01, Na2 - E 1.67867378D+01, 1.68270924D+01, 5*0.0D+00/ Na2 - DATA TK_Mg2/ 61023 - 1 1.000000000000, 1.006450156217, 1.016424906315, 1.042000006898, Mg2 - 2 1.107525061717, 1.181224858249, 1.275225088499, 1.381475146844, Mg2 - 3 1.494649884539, 1.604200001412, 1.721274821771, 1.866124809896, Mg2 - 4 2.054200128494, 2.265050337800, 2.441674932577, 2.542399563221, Mg2 - 5 2.640825205657, 2.792649574541, 2.942425096265, 3.091874848805, Mg2 - 6 3.267900007750, 3.418799831222, 3.559025203706, 3.621850295319, Mg2 - 7 3.681125107154, 3.752124639063, 3.822950142748, 3.861199920326, Mg2 - 8 3.898674834958, 3.969925254081, 4.010925083311, 4.052824830796, Mg2 - 9 4.081650277522, 4.108574887217, 4.166424728197, 4.200674950257, Mg2 - A 4.234749699808, 4.282700246409, 4.328875109998, 4.415649861256, Mg2 - B 4.513324987041, 4.630550032966, 4.758799973690, 4.905999937971, Mg2 - C 5.049525100676, 5.179450190378, 5.316749944067, 5.447975156494, Mg2 - D 5.579425033087, 5.831850316431, 5.934575320987, 6.000000000000, Mg2 - E 7*0.0D+00/ Mg2 - DATA K_Mg2/ 61023 - 1 -1.24230843D-06, 9.74402745D-02, 2.45576984D-01, 6.11672466D-01, Mg2 - 2 1.46601268D+00, 2.29950785D+00, 3.19700988D+00, 4.02684031D+00, Mg2 - 3 4.73653899D+00, 5.28592873D+00, 5.75304157D+00, 6.19444207D+00, Mg2 - 4 6.59344817D+00, 6.87981422D+00, 7.05426929D+00, 7.14699309D+00, Mg2 - 5 7.24081291D+00, 7.40067780D+00, 7.58168265D+00, 7.78445501D+00, Mg2 - 6 8.04358400D+00, 8.27447096D+00, 8.49180281D+00, 8.59121693D+00, Mg2 - 7 8.68869925D+00, 8.81538726D+00, 8.96220860D+00, 9.05568091D+00, Mg2 - 8 9.16200411D+00, 9.42673644D+00, 9.63267701D+00, 9.89314669D+00, Mg2 - 9 1.01014171D+01, 1.03143738D+01, 1.08125797D+01, 1.11194130D+01, Mg2 - A 1.14238375D+01, 1.18405737D+01, 1.22215008D+01, 1.28720384D+01, Mg2 - B 1.35024523D+01, 1.41354571D+01, 1.47053848D+01, 1.52416554D+01, Mg2 - C 1.56769405D+01, 1.60181040D+01, 1.63404762D+01, 1.66230546D+01, Mg2 - D 1.68883951D+01, 1.73628176D+01, 1.75456621D+01, 1.76595808D+01, Mg2 - E 7*0.0D+00/ Mg2 - DATA TK_Al2/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, Al2 - 2 1.051124988521, 1.130400129394, 1.231775065445, 1.346674831667, Al2 - 3 1.441000071757, 1.532524804454, 1.617424840008, 1.698425085937, Al2 - 4 1.808724926556, 1.916424987662, 2.149574691467, 2.314124725132, Al2 - 5 2.471550014585, 2.698025148278, 2.891525099871, 3.084925067575, Al2 - 6 3.171049904302, 3.253824859412, 3.351700104448, 3.449399895564, Al2 - 7 3.550650089429, 3.654999730582, 3.748275282728, 3.842224769828, Al2 - 8 3.912950316113, 3.991150025182, 4.022475062286, 4.054600220387, Al2 - 9 4.089350023862, 4.121750246054, 4.214400041029, 4.263399995483, Al2 - A 4.314924585617, 4.389775307907, 4.461624775435, 4.557024953535, Al2 - B 4.653375015871, 4.861349952757, 4.996650229328, 5.147525045055, Al2 - C 5.295924929865, 5.446900105643, 5.666274737077, 5.834850051023, Al2 - D 5.937125056680, 6.000000000000, 9*0.0D+00/ Al2 - DATA K_Al2/ 61023 - 1 1.70085395D-05, 5.17515379D-02, 1.28306147D-01, 3.22758136D-01, Al2 - 2 7.99037442D-01, 1.88265851D+00, 3.03770568D+00, 4.09782512D+00, Al2 - 3 4.81466431D+00, 5.40979150D+00, 5.89558983D+00, 6.31553622D+00, Al2 - 4 6.83815897D+00, 7.30585327D+00, 8.18283650D+00, 8.68233935D+00, Al2 - 5 9.06929431D+00, 9.49314725D+00, 9.75982447D+00, 9.96288111D+00, Al2 - 6 1.00368369D+01, 1.00985009D+01, 1.01573978D+01, 1.01974079D+01, Al2 - 7 1.02173884D+01, 1.02203413D+01, 1.02182204D+01, 1.02277569D+01, Al2 - 8 1.02616630D+01, 1.03606045D+01, 1.04284051D+01, 1.05186195D+01, Al2 - 9 1.06409337D+01, 1.07772395D+01, 1.12572699D+01, 1.15408494D+01, Al2 - A 1.18432767D+01, 1.22716956D+01, 1.26584182D+01, 1.31267601D+01, Al2 - B 1.35476854D+01, 1.43026127D+01, 1.47048653D+01, 1.50932964D+01, Al2 - C 1.54296589D+01, 1.57383834D+01, 1.61460064D+01, 1.64373230D+01, Al2 - D 1.66077426D+01, 1.67106857D+01, 9*0.0D+00/ Al2 - DATA TK_Si2/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, Si2 - 2 1.050950017712, 1.130750136114, 1.236625157798, 1.339125137049, Si2 - 3 1.436249973092, 1.534799856974, 1.637649824688, 1.744474882397, Si2 - 4 1.891949909948, 2.015875195219, 2.290249905838, 2.403524970503, Si2 - 5 2.521550192427, 2.762324828195, 2.904949745130, 3.109449751507, Si2 - 6 3.343875041914, 3.452175256843, 3.564674621600, 3.669674994007, Si2 - 7 3.786925265763, 3.861800048252, 3.903949908235, 3.948775013545, Si2 - 8 3.983599880554, 4.017025017013, 4.093724983579, 4.121600213925, Si2 - 9 4.150149656911, 4.181650027276, 4.210924886046, 4.293974844973, Si2 - A 4.338749879332, 4.385775091629, 4.461199847275, 4.534099996223, Si2 - B 4.612025103128, 4.687425025045, 4.904224861275, 5.041524718886, Si2 - C 5.177649784867, 5.313574813190, 5.452575340326, 5.668849823549, Si2 - D 5.842249758177, 5.939749622505, 6.000000000000, 8*0.0D+00/ Si2 - DATA K_Si2/ 61023 - 1 -1.84727289D-05, 4.80334299D-02, 1.18767277D-01, 2.99060737D-01, Si2 - 2 7.40050670D-01, 1.75510703D+00, 2.87708178D+00, 3.77351031D+00, Si2 - 3 4.49705342D+00, 5.14380381D+00, 5.75409681D+00, 6.33719642D+00, Si2 - 4 7.07599920D+00, 7.64617537D+00, 8.73923359D+00, 9.11264033D+00, Si2 - 5 9.45059459D+00, 9.99156318D+00, 1.02337527D+01, 1.05058017D+01, Si2 - 6 1.07459601D+01, 1.08441029D+01, 1.09427073D+01, 1.10312548D+01, Si2 - 7 1.11197403D+01, 1.11657569D+01, 1.11880329D+01, 1.12110841D+01, Si2 - 8 1.12314718D+01, 1.12568071D+01, 1.13629772D+01, 1.14282144D+01, Si2 - 9 1.15142468D+01, 1.16330640D+01, 1.17651361D+01, 1.22254781D+01, Si2 - A 1.25017013D+01, 1.27949555D+01, 1.32499423D+01, 1.36572441D+01, Si2 - B 1.40521666D+01, 1.43959050D+01, 1.52089215D+01, 1.56210676D+01, Si2 - C 1.59741000D+01, 1.62858452D+01, 1.65739243D+01, 1.69799817D+01, Si2 - D 1.72811507D+01, 1.74440951D+01, 1.75430295D+01, 8*0.0D+00/ Si2 - DATA TK_P2/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, P2 - 2 1.053974793384, 1.138449836308, 1.238974926691, 1.352149965314, P2 - 3 1.429624807780, 1.507875172505, 1.580249921682, 1.658799804729, P2 - 4 1.738650004221, 1.824249957372, 1.992074822467, 2.111499983441, P2 - 5 2.237900116316, 2.360049656362, 2.473024973450, 2.640325287280, P2 - 6 2.783175154106, 3.094850237404, 3.303625012611, 3.409124987719, P2 - 7 3.528075062004, 3.623500252762, 3.688274878783, 3.748025325561, P2 - 8 3.874450081254, 3.946575014898, 4.026775002229, 4.098825137837, P2 - 9 4.174550097804, 4.209575112953, 4.245750068769, 4.282575268305, P2 - A 4.316449889925, 4.399149752829, 4.470125258869, 4.549800160396, P2 - B 4.625049972619, 4.712924715917, 4.802974876056, 4.986024862313, P2 - C 5.103524780689, 5.230724695605, 5.354799566798, 5.481824921646, P2 - D 5.686875110848, 5.851850071635, 5.943349967529, 6.000000000000, P2 - E 7*0.0D+00/ P2 - DATA K_P2/ 61023 - 1 3.78754976D-07, 6.38417012D-02, 1.60449094D-01, 4.04076178D-01, P2 - 2 9.97609411D-01, 2.34870993D+00, 3.67777891D+00, 4.88538762D+00, P2 - 3 5.57119221D+00, 6.16944792D+00, 6.65189468D+00, 7.11084930D+00, P2 - 4 7.51960236D+00, 7.90410848D+00, 8.53260244D+00, 8.90366986D+00, P2 - 5 9.24581643D+00, 9.53748081D+00, 9.77827534D+00, 1.00883503D+01, P2 - 6 1.03122235D+01, 1.06904317D+01, 1.08804041D+01, 1.09649228D+01, P2 - 7 1.10603844D+01, 1.11450635D+01, 1.12088147D+01, 1.12708537D+01, P2 - 8 1.13936720D+01, 1.14424617D+01, 1.14716667D+01, 1.14889486D+01, P2 - 9 1.15357077D+01, 1.15820208D+01, 1.16534393D+01, 1.17535031D+01, P2 - A 1.18694887D+01, 1.22277013D+01, 1.25790236D+01, 1.29756923D+01, P2 - B 1.33297374D+01, 1.37071741D+01, 1.40529230D+01, 1.46459347D+01, P2 - C 1.49657799D+01, 1.52725768D+01, 1.55419137D+01, 1.57949198D+01, P2 - D 1.61696769D+01, 1.64511955D+01, 1.66021699D+01, 1.66942310D+01, P2 - E 7*0.0D+00/ P2 - DATA TK_S2/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, S2 - 2 1.052624762068, 1.134975233961, 1.233150094532, 1.344674830911, S2 - 3 1.419925078071, 1.495199897350, 1.638424837036, 1.795550082201, S2 - 4 1.959025020674, 2.070324752875, 2.177074844008, 2.272799982740, S2 - 5 2.363699989788, 2.516850040846, 2.681550046376, 2.891500103967, S2 - 6 3.118275160267, 3.312849963484, 3.465600040711, 3.601950063454, S2 - 7 3.746400179161, 3.871950296371, 3.959400149148, 4.042974630133, S2 - 8 4.122025304956, 4.199474895196, 4.239124933759, 4.280799912191, S2 - 9 4.321800070050, 4.361349938855, 4.442350069748, 4.514000132424, S2 - A 4.592974844105, 4.669875059075, 4.744524958365, 4.816374888217, S2 - B 5.011349999844, 5.113250064839, 5.218574969204, 5.339600061039, S2 - C 5.463399824901, 5.622525419958, 5.802149827819, 5.921499829717, S2 - D 5.969450151519, 6.000000000000, 9*0.0D+00/ S2 - DATA K_S2/ 61023 - 1 6.38358333D-05, 6.09142843D-02, 1.51639560D-01, 3.81670563D-01, S2 - 2 9.42933463D-01, 2.22484285D+00, 3.49463293D+00, 4.66419139D+00, S2 - 3 5.32167392D+00, 5.89268700D+00, 6.78750964D+00, 7.55162636D+00, S2 - 4 8.17799566D+00, 8.53615794D+00, 8.84433749D+00, 9.10042267D+00, S2 - 5 9.33094067D+00, 9.69614283D+00, 1.00528372D+01, 1.04404770D+01, S2 - 6 1.07710248D+01, 1.09925713D+01, 1.11383148D+01, 1.12575350D+01, S2 - 7 1.13795478D+01, 1.14798799D+01, 1.15407811D+01, 1.15887114D+01, S2 - 8 1.16315033D+01, 1.16970606D+01, 1.17548828D+01, 1.18438393D+01, S2 - 9 1.19650668D+01, 1.21144170D+01, 1.24991209D+01, 1.28841076D+01, S2 - A 1.33083926D+01, 1.36959395D+01, 1.40394770D+01, 1.43395001D+01, S2 - B 1.50257199D+01, 1.53265912D+01, 1.56065700D+01, 1.58972474D+01, S2 - C 1.61674485D+01, 1.64841825D+01, 1.68121902D+01, 1.70180523D+01, S2 - D 1.70987262D+01, 1.71496100D+01, 9*0.0D+00/ S2 - DATA TK_Cl2/ 61023 - 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021399999329, Cl2 - 2 1.054699810202, 1.140199880434, 1.242799816429, 1.358450110489, Cl2 - 3 1.433699904374, 1.509275208607, 1.651825126493, 1.808074918175, Cl2 - 4 1.970774815903, 2.097924940922, 2.215900001848, 2.524874644040, Cl2 - 5 2.644800424827, 2.770175445661, 3.023849823597, 3.224875367076, Cl2 - 6 3.355824715652, 3.421324868690, 3.483699882011, 3.619999899611, Cl2 - 7 3.678975073808, 3.737950099543, 3.866950199703, 3.929000107706, Cl2 - 8 3.993000230320, 4.057174935362, 4.123875174874, 4.182424897733, Cl2 - 9 4.238450042431, 4.274424722704, 4.310150379377, 4.343549967559, Cl2 - A 4.376649722414, 4.417099621860, 4.459275171441, 4.492075212998, Cl2 - B 4.525149664505, 4.565449682232, 4.603224834899, 4.676374966655, Cl2 - C 4.749775039458, 4.822025138116, 5.016100148617, 5.124825022412, Cl2 - D 5.240174793139, 5.357500067096, 5.485974871398, 5.630899954685, Cl2 - E 5.801824883034, 5.921624808286, 5.969475156777, 6.000000000000, Cl2 - F 3*0.0D+00/ Cl2 - DATA K_Cl2/ 61023 - 1 1.96536996D-05, 6.47783719D-02, 1.62255281D-01, 4.08897847D-01, Cl2 - 2 1.00943469D+00, 2.37233827D+00, 3.72017982D+00, 4.94109439D+00, Cl2 - 3 5.60009868D+00, 6.17452397D+00, 7.06704913D+00, 7.82926824D+00, Cl2 - 4 8.45409343D+00, 8.85684717D+00, 9.18001056D+00, 9.85630458D+00, Cl2 - 5 1.00706186D+01, 1.02750182D+01, 1.06367054D+01, 1.08739436D+01, Cl2 - 6 1.10043673D+01, 1.10614401D+01, 1.11081967D+01, 1.11580414D+01, Cl2 - 7 1.11427635D+01, 1.11017096D+01, 1.09541247D+01, 1.08773125D+01, Cl2 - 8 1.08060625D+01, 1.07478954D+01, 1.07068257D+01, 1.06961289D+01, Cl2 - 9 1.07256647D+01, 1.07778889D+01, 1.08653222D+01, 1.09844967D+01, Cl2 - A 1.11392369D+01, 1.13720369D+01, 1.16518086D+01, 1.18842055D+01, Cl2 - B 1.21234136D+01, 1.24133078D+01, 1.26777617D+01, 1.31585780D+01, Cl2 - C 1.35933739D+01, 1.39754918D+01, 1.48129291D+01, 1.51892478D+01, Cl2 - D 1.55358785D+01, 1.58460214D+01, 1.61487924D+01, 1.64563737D+01, Cl2 - E 1.67864654D+01, 1.70028762D+01, 1.70866890D+01, 1.71394860D+01, Cl2 - F 3*0.0D+00/ Cl2 - DATA TK_K2/ 61023 - 1 1.000000000000, 1.007225182340, 1.018374949500, 1.046975111519, K2 - 2 1.120399893329, 1.207299976812, 1.307199887467, 1.374750002673, K2 - 3 1.442650119376, 1.570975187451, 1.708450001326, 1.855225009984, K2 - 4 1.997349942305, 2.149999622226, 2.298174809793, 2.448450060587, K2 - 5 2.628949888291, 2.815274653507, 2.955850106140, 3.068424962595, K2 - 6 3.168374720147, 3.260075208238, 3.352075041649, 3.443175011201, K2 - 7 3.530599859569, 3.606524864730, 3.673749911717, 3.740899965530, K2 - 8 3.773324888234, 3.807699923861, 3.840225106648, 3.871875280855, K2 - 9 3.921849774924, 3.970750142750, 4.006424869375, 4.042199579856, K2 - A 4.087174677365, 4.129324981518, 4.209025204876, 4.293849817723, K2 - B 4.393475135073, 4.493325165349, 4.614649834593, 4.750024998170, K2 - C 4.871450214234, 4.996350165094, 5.107925001963, 5.360299712354, K2 - D 5.596275056924, 5.851375146270, 5.941874977045, 6.000000000000, K2 - E 7*0.0D+00/ K2 - DATA K_K2/ 61023 - 1 -7.03590803D-06, 1.20792384D-01, 3.03658579D-01, 7.53723560D-01, K2 - 2 1.79424230D+00, 2.84046521D+00, 3.83944374D+00, 4.41294546D+00, K2 - 3 4.91965989D+00, 5.71816942D+00, 6.38816964D+00, 6.94073578D+00, K2 - 4 7.35358381D+00, 7.69644725D+00, 7.95513251D+00, 8.16252123D+00, K2 - 5 8.35821173D+00, 8.51481626D+00, 8.60752124D+00, 8.66599917D+00, K2 - 6 8.70454779D+00, 8.72739320D+00, 8.73969174D+00, 8.74817654D+00, K2 - 7 8.76373608D+00, 8.79420590D+00, 8.84742934D+00, 8.94832686D+00, K2 - 8 9.02482017D+00, 9.13264438D+00, 9.26348000D+00, 9.41834426D+00, K2 - 9 9.71145571D+00, 1.00377981D+01, 1.02872791D+01, 1.05385036D+01, K2 - A 1.08474783D+01, 1.11245853D+01, 1.16068111D+01, 1.20581161D+01, K2 - B 1.25151104D+01, 1.29081040D+01, 1.33186440D+01, 1.37158681D+01, K2 - C 1.40380966D+01, 1.43506560D+01, 1.46198633D+01, 1.51979501D+01, K2 - D 1.56925871D+01, 1.61776450D+01, 1.63394561D+01, 1.64410598D+01, K2 - E 7*0.0D+00/ K2 - DATA TK_Cu2/ 61023 - 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019474966441, Cu2 - 2 1.049725170042, 1.127600053787, 1.219774836951, 1.324799857691, Cu2 - 3 1.398400053805, 1.473624868030, 1.545000098030, 1.620324895695, Cu2 - 4 1.766424902361, 1.912324914194, 2.071700047500, 2.245825054256, Cu2 - 5 2.433225031906, 2.622375388324, 2.759900211334, 2.902000053439, Cu2 - 6 3.132199761923, 3.285875039251, 3.359999634096, 3.427499778529, Cu2 - 7 3.615874959360, 3.713099761885, 3.803424961435, 3.863200081929, Cu2 - 8 3.928049902862, 3.990399863203, 4.045275025611, 4.088499839270, Cu2 - 9 4.135850091998, 4.181150110851, 4.223024951426, 4.275799796345, Cu2 - A 4.326325086212, 4.406024952679, 4.487100115295, 4.582950370679, Cu2 - B 4.679525204270, 4.885500135922, 5.109599718430, 5.247150339776, Cu2 - C 5.382949792959, 5.613799974005, 5.799450073163, 5.924550090163, Cu2 - D 5.970450190031, 6.000000000000, 9*0.0D+00/ Cu2 - DATA K_Cu2/ 61023 - 1 2.12731844D-05, 5.63360925D-02, 1.38320869D-01, 3.47745187D-01, Cu2 - 2 8.60387604D-01, 2.04052213D+00, 3.21413218D+00, 4.31227438D+00, Cu2 - 3 4.95864234D+00, 5.53303678D+00, 6.00996448D+00, 6.45262513D+00, Cu2 - 4 7.16844785D+00, 7.73844453D+00, 8.23655081D+00, 8.66451667D+00, Cu2 - 5 9.01901320D+00, 9.29259297D+00, 9.45184379D+00, 9.58986480D+00, Cu2 - 6 9.77033931D+00, 9.86777177D+00, 9.91008085D+00, 9.94784347D+00, Cu2 - 7 1.00740688D+01, 1.01686797D+01, 1.02797524D+01, 1.03656988D+01, Cu2 - 8 1.04734282D+01, 1.06002508D+01, 1.07432799D+01, 1.08854726D+01, Cu2 - 9 1.10772481D+01, 1.12968702D+01, 1.15273965D+01, 1.18447605D+01, Cu2 - A 1.21632051D+01, 1.26663072D+01, 1.31534924D+01, 1.36798537D+01, Cu2 - B 1.41522445D+01, 1.49866421D+01, 1.56881315D+01, 1.60434140D+01, Cu2 - C 1.63544085D+01, 1.68203248D+01, 1.71574480D+01, 1.73723976D+01, Cu2 - D 1.74494178D+01, 1.74985561D+01, 9*0.0D+00/ Cu2 - DATA TK_As2/ 61023 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021850007300, As2 - 2 1.055824843530, 1.143299942394, 1.247824942832, 1.365649795744, As2 - 3 1.449349921520, 1.534774856397, 1.614249909098, 1.696700225957, As2 - 4 1.856525042630, 2.019050260959, 2.157700255343, 2.292099603631, As2 - 5 2.641475099546, 2.914050110748, 3.207775399932, 3.296749786015, As2 - 6 3.384725164705, 3.559150229543, 3.623175311778, 3.687150063945, As2 - 7 3.815099607631, 3.893950241463, 3.973925153770, 4.052224806827, As2 - 8 4.119824900543, 4.178800051643, 4.233849853124, 4.288100268676, As2 - 9 4.339199971421, 4.391675068848, 4.458225347152, 4.516600072270, As2 - A 4.608949842855, 4.704899945184, 4.783025167947, 4.859849684144, As2 - B 5.034274979914, 5.242050214216, 5.484524740656, 5.809550336930, As2 - C 5.924300037494, 6.000000000000, 13*0.0D+00/ As2 - DATA K_As2/ 61023 - 1 2.48686085D-05, 6.65915672D-02, 1.67729175D-01, 4.22612703D-01, As2 - 2 1.04205382D+00, 2.44776573D+00, 3.82632216D+00, 5.06993617D+00, As2 - 3 5.79552858D+00, 6.42775325D+00, 6.93476576D+00, 7.39236752D+00, As2 - 4 8.12379399D+00, 8.71155367D+00, 9.12245499D+00, 9.45788306D+00, As2 - 5 1.01021166D+01, 1.04381740D+01, 1.07005682D+01, 1.07669823D+01, As2 - 6 1.08297443D+01, 1.09590717D+01, 1.10126311D+01, 1.10700876D+01, As2 - 7 1.11894238D+01, 1.12576424D+01, 1.13188694D+01, 1.13759889D+01, As2 - 8 1.14341499D+01, 1.15037640D+01, 1.15949360D+01, 1.17164176D+01, As2 - 9 1.18611953D+01, 1.20370643D+01, 1.22883082D+01, 1.25220325D+01, As2 - A 1.28929985D+01, 1.32586752D+01, 1.35340411D+01, 1.37841657D+01, As2 - B 1.42834295D+01, 1.47816736D+01, 1.52764258D+01, 1.58564424D+01, As2 - C 1.60478466D+01, 1.61715927D+01, 13*0.0D+00/ As2 - DATA TK_Se2/ 61023 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Se2 - 2 1.053249776566, 1.136699946892, 1.235950141826, 1.347849867090, Se2 - 3 1.426374951254, 1.506450146727, 1.581674949906, 1.661124872387, Se2 - 4 1.817975146318, 1.981825055474, 2.087124677147, 2.189824616805, Se2 - 5 2.309550331654, 2.445699826712, 2.615199801691, 2.815524706528, Se2 - 6 2.978249838697, 3.070899883301, 3.158225137189, 3.318949866398, Se2 - 7 3.468124849162, 3.660750013078, 3.857800028514, 3.931849991384, Se2 - 8 4.007974798538, 4.078225220718, 4.143525134424, 4.193324970032, Se2 - 9 4.240599920589, 4.286000054952, 4.330775095288, 4.373725205502, Se2 - A 4.414849993336, 4.489399868596, 4.572450206852, 4.657150182103, Se2 - B 4.736124891065, 4.814974584827, 4.998650222115, 5.108524900399, Se2 - C 5.224625294791, 5.360574773907, 5.483699873725, 5.640075340344, Se2 - D 5.805700190981, 5.922824726743, 5.969975261950, 6.000000000000, Se2 - E 7*0.0D+00/ Se2 - DATA K_Se2/ 61023 - 1 1.99707354D-05, 6.18708209D-02, 1.54782905D-01, 3.89490523D-01, Se2 - 2 9.61679113D-01, 2.26858189D+00, 3.55704354D+00, 4.73304128D+00, Se2 - 3 5.41821671D+00, 6.02037747D+00, 6.51185522D+00, 6.96574612D+00, Se2 - 4 7.70634846D+00, 8.31577301D+00, 8.64096356D+00, 8.91621276D+00, Se2 - 5 9.18909072D+00, 9.44076916D+00, 9.67863390D+00, 9.88608270D+00, Se2 - 6 1.00315450D+01, 1.01153572D+01, 1.01972751D+01, 1.03542411D+01, Se2 - 7 1.05025311D+01, 1.06929635D+01, 1.08737659D+01, 1.09308553D+01, Se2 - 8 1.09824879D+01, 1.10303830D+01, 1.10896408D+01, 1.11583568D+01, Se2 - 9 1.12540683D+01, 1.13811640D+01, 1.15420004D+01, 1.17256709D+01, Se2 - A 1.19218020D+01, 1.23039482D+01, 1.27331472D+01, 1.31462784D+01, Se2 - B 1.34991022D+01, 1.38189611D+01, 1.44526285D+01, 1.47711087D+01, Se2 - C 1.50701569D+01, 1.53826254D+01, 1.56392350D+01, 1.59390848D+01, Se2 - D 1.62344207D+01, 1.64336430D+01, 1.65121336D+01, 1.65616797D+01, Se2 - E 7*0.0D+00/ Se2 - DATA TK_Sb2/ 61023 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, Sb2 - 2 1.053349778886, 1.136949904581, 1.236425153066, 1.348574883423, Sb2 - 3 1.427924772493, 1.509175206029, 1.585025051584, 1.665599975062, Sb2 - 4 1.740574793963, 1.820775210564, 1.980025006800, 2.111124907051, Sb2 - 5 2.249575071345, 2.401574945322, 2.561675140955, 2.697425222133, Sb2 - 6 2.835599926151, 3.101950042887, 3.209775060494, 3.320349772572, Sb2 - 7 3.528000074948, 3.605449631102, 3.682749930742, 3.840874997182, Sb2 - 8 3.920525008579, 4.003474777579, 4.064074734886, 4.133649950634, Sb2 - 9 4.182974988020, 4.239524869360, 4.310975244227, 4.360774816936, Sb2 - A 4.416349745685, 4.495049892557, 4.585075004930, 4.670574988699, Sb2 - B 4.754975113149, 4.947650209447, 5.065024588909, 5.202750321741, Sb2 - C 5.330650059567, 5.464225000463, 5.676399951984, 5.846625004478, Sb2 - D 5.941449887313, 6.000000000000, 9*0.0D+00/ Sb2 - DATA K_Sb2/ 61023 - 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04690534D-01, Sb2 - 2 9.99769971D-01, 2.35735678D+00, 3.69486544D+00, 4.91372166D+00, Sb2 - 3 5.62819460D+00, 6.25688246D+00, 6.76540939D+00, 7.23648726D+00, Sb2 - 4 7.62111671D+00, 7.98433620D+00, 8.58579519D+00, 8.98476731D+00, Sb2 - 5 9.33048726D+00, 9.63719965D+00, 9.89507478D+00, 1.00732440D+01, Sb2 - 6 1.02254505D+01, 1.04599481D+01, 1.05395387D+01, 1.06167293D+01, Sb2 - 7 1.07764150D+01, 1.08517593D+01, 1.09382817D+01, 1.11382869D+01, Sb2 - 8 1.12404366D+01, 1.13467073D+01, 1.14321738D+01, 1.15553704D+01, Sb2 - 9 1.16704356D+01, 1.18388873D+01, 1.21067293D+01, 1.23208394D+01, Sb2 - A 1.25739369D+01, 1.29369693D+01, 1.33352846D+01, 1.36847255D+01, Sb2 - B 1.39993668D+01, 1.46148511D+01, 1.49321754D+01, 1.52625563D+01, Sb2 - C 1.55384003D+01, 1.58029451D+01, 1.61889397D+01, 1.64785202D+01, Sb2 - D 1.66346079D+01, 1.67295557D+01, 9*0.0D+00/ Sb2 - DATA TK_Te2/ 61023 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, Te2 - 2 1.052774765548, 1.135500149987, 1.233675101574, 1.344724822426, Te2 - 3 1.422450123611, 1.502225057925, 1.575999835006, 1.656474950577, Te2 - 4 1.733625107285, 1.813950037592, 1.972974870277, 2.209425148847, Te2 - 5 2.502699632982, 2.711949717622, 2.909274954342, 3.058275053410, Te2 - 6 3.192775063649, 3.347249909062, 3.493875085814, 3.640375267889, Te2 - 7 3.763800075280, 3.852299981776, 3.938549842429, 4.014675269200, Te2 - 8 4.084975051258, 4.145275408466, 4.197525230585, 4.249175159809, Te2 - 9 4.298424850387, 4.349025170097, 4.410950054713, 4.472224895384, Te2 - A 4.562924943370, 4.655149762083, 4.733799856628, 4.810525327923, Te2 - B 4.985999856890, 5.211124851613, 5.345500188722, 5.469600171425, Te2 - C 5.633624931787, 5.809225266460, 5.923799932155, 5.970375202893, Te2 - D 6.000000000000, 10*0.0D+00/ Te2 - DATA K_Te2/ 61023 - 1 -2.22806564D-05, 6.10403393D-02, 1.52548596D-01, 3.83822220D-01, Te2 - 2 9.48669676D-01, 2.23993185D+00, 3.51261412D+00, 4.68028482D+00, Te2 - 3 5.35989776D+00, 5.96162496D+00, 6.44575282D+00, 6.90752398D+00, Te2 - 4 7.29557532D+00, 7.65172072D+00, 8.23953410D+00, 8.89180550D+00, Te2 - 5 9.43957801D+00, 9.71078044D+00, 9.89897384D+00, 1.00031726D+01, Te2 - 6 1.00779732D+01, 1.01594035D+01, 1.02497000D+01, 1.03598891D+01, Te2 - 7 1.04620724D+01, 1.05342467D+01, 1.06018752D+01, 1.06639165D+01, Te2 - 8 1.07346182D+01, 1.08202399D+01, 1.09257955D+01, 1.10677361D+01, Te2 - 9 1.12406020D+01, 1.14523863D+01, 1.17450589D+01, 1.20524854D+01, Te2 - A 1.25069999D+01, 1.29423499D+01, 1.32834084D+01, 1.35883337D+01, Te2 - B 1.41924658D+01, 1.48182064D+01, 1.51343525D+01, 1.53991736D+01, Te2 - C 1.57198147D+01, 1.60369508D+01, 1.62336692D+01, 1.63118785D+01, Te2 - D 1.63611705D+01, 10*0.0D+00/ Te2 - DATA TK_I2/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, I2 - 2 1.051674896780, 1.132725175553, 1.228524972470, 1.337100080751, I2 - 3 1.414874947605, 1.495149896565, 1.569750166530, 1.649900094886, I2 - 4 1.727349969638, 1.807649912695, 1.968100114126, 2.168324721439, I2 - 5 2.387649838656, 2.582050349698, 2.785699997414, 2.958625269169, I2 - 6 3.135950066981, 3.204949934525, 3.273449885678, 3.339950153399, I2 - 7 3.396525192242, 3.490324829748, 3.575224850198, 3.712024709002, I2 - 8 3.799049987237, 3.914700013877, 3.989299897677, 4.059575314214, I2 - 9 4.095775125576, 4.130100111421, 4.167299583856, 4.206350214188, I2 - A 4.242525320812, 4.278425004946, 4.321199949398, 4.365224808233, I2 - B 4.400974826986, 4.437125074607, 4.481799940202, 4.523399877240, I2 - C 4.601225184485, 4.673824950565, 4.743625109965, 4.945974913711, I2 - D 5.078950096295, 5.209825084289, 5.333825232506, 5.459775090992, I2 - E 5.671174875638, 5.840475056204, 5.939249705183, 6.000000000000, I2 - F 3*0.0D+00/ I2 - DATA K_I2/ 61023 - 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87641818D-01, I2 - 2 9.58417280D-01, 2.26690829D+00, 3.55573647D+00, 4.74491538D+00, I2 - 3 5.45404043D+00, 6.08424943D+00, 6.59238469D+00, 7.06865082D+00, I2 - 4 7.47108720D+00, 7.83758205D+00, 8.44326139D+00, 9.01391673D+00, I2 - 5 9.46569490D+00, 9.75921252D+00, 9.99318223D+00, 1.01509444D+01, I2 - 6 1.02848859D+01, 1.03305464D+01, 1.03715905D+01, 1.04052023D+01, I2 - 7 1.04259690D+01, 1.04350420D+01, 1.04078514D+01, 1.03069149D+01, I2 - 8 1.02331327D+01, 1.01546168D+01, 1.01244259D+01, 1.01193225D+01, I2 - 9 1.01317256D+01, 1.01587972D+01, 1.02121152D+01, 1.03038953D+01, I2 - A 1.04281271D+01, 1.05902669D+01, 1.08280744D+01, 1.11090183D+01, I2 - B 1.13518653D+01, 1.16016398D+01, 1.19068940D+01, 1.21815648D+01, I2 - C 1.26601983D+01, 1.30613554D+01, 1.34074259D+01, 1.42288664D+01, I2 - D 1.46575349D+01, 1.50193640D+01, 1.53216227D+01, 1.55986942D+01, I2 - E 1.60162562D+01, 1.63216940D+01, 1.64917743D+01, 1.65940911D+01, I2 - F 3*0.0D+00/ I2 - DATA TK_Cs2/ 61023 - 1 1.000000000000, 1.006875170543, 1.017499936023, 1.044750072213, Cs2 - 2 1.114624838756, 1.192925118979, 1.293375057453, 1.410024850941, Cs2 - 3 1.535549866210, 1.663049930801, 1.800950024763, 1.944000145851, Cs2 - 4 2.092399757222, 2.239549859796, 2.387149864536, 2.570999914853, Cs2 - 5 2.732625048618, 2.876224796267, 2.998375276372, 3.084400149204, Cs2 - 6 3.176025015916, 3.268650169465, 3.367000179791, 3.453575156692, Cs2 - 7 3.533450114413, 3.600350323758, 3.664999939542, 3.702200270153, Cs2 - 8 3.740074781475, 3.775049630095, 3.809500301903, 3.862975119076, Cs2 - 9 3.914824992288, 3.952825281577, 3.990799949592, 4.038675188777, Cs2 - A 4.083425303097, 4.167624577773, 4.271050282104, 4.374000158301, Cs2 - B 4.488050104954, 4.602899890121, 4.783325118891, 4.960949888797, Cs2 - C 5.140700221178, 5.318324970073, 5.596550012781, 5.850950213048, Cs2 - D 5.941499897869, 6.000000000000, 9*0.0D+00/ Cs2 - DATA K_Cs2/ 61023 - 1 7.36910846D-06, 1.12463297D-01, 2.83085096D-01, 7.03688335D-01, Cs2 - 2 1.67889634D+00, 2.61622770D+00, 3.61742379D+00, 4.54948654D+00, Cs2 - 3 5.33456142D+00, 5.95350980D+00, 6.46938962D+00, 6.87867498D+00, Cs2 - 4 7.20400371D+00, 7.45401662D+00, 7.65199580D+00, 7.84527145D+00, Cs2 - 5 7.97872959D+00, 8.07238519D+00, 8.12993460D+00, 8.15433211D+00, Cs2 - 6 8.16425529D+00, 8.16176442D+00, 8.15758783D+00, 8.16693097D+00, Cs2 - 7 8.20065601D+00, 8.26160144D+00, 8.36896656D+00, 8.46369892D+00, Cs2 - 8 8.59320010D+00, 8.74691956D+00, 8.93146649D+00, 9.27548337D+00, Cs2 - 9 9.65505663D+00, 9.94658649D+00, 1.02392422D+01, 1.06004050D+01, Cs2 - A 1.09237005D+01, 1.14840664D+01, 1.20829219D+01, 1.25903389D+01, Cs2 - B 1.30672672D+01, 1.34761076D+01, 1.40120495D+01, 1.44514147D+01, Cs2 - C 1.48373068D+01, 1.51801417D+01, 1.56693140D+01, 1.60865415D+01, Cs2 - D 1.62308026D+01, 1.63231419D+01, 9*0.0D+00/ Cs2 - DATA TK_H2p/ 61023 - 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2+ - 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2+ - 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2+ - 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2+ - 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2+ - 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2+ - 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2+ - 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2+ - 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2+ - A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2+ - B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2+ - DATA K_H2p/ 61023 - 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2+ - 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2+ - 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2+ - 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2+ - 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2+ - 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2+ - 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2+ - 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2+ - 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2+ - A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2+ - B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2+ - DATA TK_He2p/ 61023 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2+ - 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2+ - 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2+ - 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2+ - 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2+ - 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2+ - 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2+ - 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2+ - 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2+ - A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2+ - B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2+ - C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2+ - D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2+ - E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2+ - F 5.940424670899, 5.976750092199, 6.000000000000/ He2+ - DATA K_He2p/ 61023 - 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2+ - 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2+ - 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2+ - 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2+ - 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2+ - 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2+ - 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2+ - 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2+ - 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2+ - A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2+ - B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2+ - C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2+ - D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2+ - E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2+ - F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2+ - DATA TK_C2p/ 61023 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2+ - 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2+ - 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2+ - 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2+ - 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2+ - 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2+ - 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2+ - 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2+ - 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2+ - A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2+ - B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2+ - C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2+ - DATA K_C2p/ 61023 - 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2+ - 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2+ - 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2+ - 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2+ - 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2+ - 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2+ - 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2+ - 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2+ - 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2+ - A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2+ - B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2+ - C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2+ - DATA TK_N2p/ 61023 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2+ - 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2+ - 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2+ - 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2+ - 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2+ - 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2+ - 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2+ - 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2+ - 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2+ - A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2+ - B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2+ - C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2+ - D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2+ - DATA K_N2p/ 61023 - 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2+ - 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2+ - 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2+ - 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2+ - 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2+ - 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2+ - 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2+ - 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2+ - 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2+ - A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2+ - B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2+ - C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2+ - D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2+ - DATA TK_O2p/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2+ - 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2+ - 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2+ - 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2+ - 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2+ - 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2+ - 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2+ - 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2+ - 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2+ - A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2+ - B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2+ - C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2+ - D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2+ - E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2+ - DATA K_O2p/ 61023 - 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2+ - 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2+ - 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2+ - 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2+ - 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2+ - 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2+ - 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2+ - 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2+ - 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2+ - A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2+ - B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2+ - C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2+ - D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2+ - E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2+ - DATA TK_Ne2p/ 61023 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2+ - 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2+ - 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2+ - 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2+ - 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2+ - 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2+ - 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2+ - 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2+ - 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2+ - A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2+ - B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2+ - C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2+ - D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2+ - E 6.000000000000, 6*0.0D+00/ Ne2+ - DATA K_Ne2p/ 61023 - 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2+ - 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2+ - 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2+ - 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2+ - 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2+ - 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2+ - 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2+ - 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2+ - 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2+ - A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2+ - B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2+ - C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2+ - D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2+ - E 1.81720196D+01, 6*0.0D+00/ Ne2+ - DATA TK_P2p/ 61023 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2+ - 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2+ - 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2+ - 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2+ - 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2+ - 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2+ - 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2+ - 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2+ - 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2+ - A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2+ - B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2+ - C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2+ - D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2+ - DATA K_P2p/ 61023 - 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2+ - 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2+ - 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2+ - 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2+ - 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2+ - 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2+ - 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2+ - 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2+ - 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2+ - A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2+ - B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2+ - C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2+ - D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2+ - DATA TK_S2p/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2+ - 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2+ - 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2+ - 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2+ - 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2+ - 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2+ - 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2+ - 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2+ - 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2+ - A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2+ - B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2+ - C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2+ - D 6.000000000000, 10*0.0D+00/ S2+ - DATA K_S2p/ 61023 - 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2+ - 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2+ - 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2+ - 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2+ - 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2+ - 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2+ - 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2+ - 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2+ - 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2+ - A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2+ - B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2+ - C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2+ - D 1.71056381D+01, 10*0.0D+00/ S2+ - DATA TK_H2m/ 61023 - 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021074993571, H2- - 2 1.053824789904, 1.138174829125, 1.238724969371, 1.351899959525, H2- - 3 1.432199871251, 1.514024843056, 1.593700004363, 1.678399789220, H2- - 4 1.759050214469, 1.844324914811, 2.002824652334, 2.087699653499, H2- - 5 2.178625014614, 2.302024861945, 2.421474849216, 2.572000128893, H2- - 6 2.731699906387, 2.953225228148, 3.157275214167, 3.490674908430, H2- - 7 3.595575169986, 3.700299870770, 3.935950280300, 4.030849921716, H2- - 8 4.119474959190, 4.192450091032, 4.230824709485, 4.264825301253, H2- - 9 4.356399838030, 4.397849970249, 4.439874592264, 4.480699705399, H2- - A 4.519675403324, 4.554525204633, 4.589475034078, 4.630225091474, H2- - B 4.668699801910, 4.746450189904, 4.819699739564, 4.891375106916, H2- - C 5.066049810375, 5.166149767775, 5.267749981485, 5.387549814901, H2- - D 5.496850268441, 5.646200246961, 5.815099612507, 5.926399953840, H2- - E 5.971375031388, 6.000000000000, 5*0.0D+00/ H2- - DATA K_H2m/ 61023 - 1 2.50515200D-06, 7.06060368D-02, 1.77073377D-01, 4.47270068D-01, H2- - 2 1.11045358D+00, 2.65780420D+00, 4.24575756D+00, 5.76704942D+00, H2- - 3 6.70985104D+00, 7.57560238D+00, 8.34112786D+00, 9.08411627D+00, H2- - 4 9.73389539D+00, 1.03687431D+01, 1.14299700D+01, 1.19436804D+01, H2- - 5 1.24573560D+01, 1.31035659D+01, 1.36870956D+01, 1.43833878D+01, H2- - 6 1.50906720D+01, 1.60358170D+01, 1.68758064D+01, 1.81556025D+01, H2- - 7 1.85237778D+01, 1.88718547D+01, 1.96024213D+01, 1.98896902D+01, H2- - 8 2.01610978D+01, 2.03934817D+01, 2.05241649D+01, 2.06493856D+01, H2- - 9 2.10703242D+01, 2.13216219D+01, 2.16220546D+01, 2.19534400D+01, H2- - A 2.22966826D+01, 2.26169241D+01, 2.29433673D+01, 2.33232751D+01, H2- - B 2.36760054D+01, 2.43592410D+01, 2.49600177D+01, 2.55073609D+01, H2- - C 2.66952136D+01, 2.73006800D+01, 2.78724008D+01, 2.85028810D+01, H2- - D 2.90460240D+01, 2.97510816D+01, 3.05111228D+01, 3.09964559D+01, H2- - E 3.11898671D+01, 3.13122643D+01, 5*0.0D+00/ H2- - DATA TK_C2m/ 61023 - 1 1.000000000000, 1.003500068803, 1.009000204704, 1.022975034992, C2- - 2 1.058774925313, 1.150325105141, 1.263074832865, 1.389674848320, C2- - 3 1.540199979339, 1.709450032471, 1.878575084201, 2.050050189685, C2- - 4 2.181475058991, 2.323850014339, 2.456975353901, 2.590999992144, C2- - 5 2.781149974519, 2.909499916119, 3.057199929956, 3.255525016533, C2- - 6 3.461799741736, 3.535900042987, 3.615899964360, 3.761250010938, C2- - 7 3.821124925229, 3.884925223871, 3.973425045031, 4.059350267093, C2- - 8 4.137574823195, 4.214174991246, 4.255575038314, 4.298499867527, C2- - 9 4.340300088603, 4.380725000610, 4.462924718965, 4.533375126168, C2- - A 4.612225146677, 4.691499911446, 4.770850302766, 4.848350017797, C2- - B 5.052924854015, 5.238050090581, 5.472624864128, 5.634775187213, C2- - C 5.816900000324, 5.926624916694, 5.971500009949, 6.000000000000, C2- - D 11*0.0D+00/ C2- - DATA K_C2m/ 61023 - 1 4.01674433D-05, 8.24628496D-02, 2.11001977D-01, 5.32342062D-01, C2- - 2 1.32252325D+00, 3.14900528D+00, 5.07567769D+00, 6.89956299D+00, C2- - 3 8.70008660D+00, 1.03557978D+01, 1.17191253D+01, 1.28871984D+01, C2- - 4 1.36768332D+01, 1.44569634D+01, 1.51336475D+01, 1.57763445D+01, C2- - 5 1.66362807D+01, 1.71855317D+01, 1.77864734D+01, 1.85427051D+01, C2- - 6 1.92775742D+01, 1.95322286D+01, 1.98025143D+01, 2.02751716D+01, C2- - 7 2.04586260D+01, 2.06447685D+01, 2.08884913D+01, 2.11171849D+01, C2- - 8 2.13336077D+01, 2.15788848D+01, 2.17389407D+01, 2.19347740D+01, C2- - 9 2.21597754D+01, 2.24101936D+01, 2.29994512D+01, 2.35502059D+01, C2- - A 2.41708943D+01, 2.47729456D+01, 2.53431434D+01, 2.58675389D+01, C2- - B 2.71170791D+01, 2.81178327D+01, 2.92651720D+01, 3.00047465D+01, C2- - C 3.08012638D+01, 3.12688990D+01, 3.14581371D+01, 3.15777988D+01, C2- - D 11*0.0D+00/ C2- - DATA TK_LiH/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, LiH - 2 1.052274796699, 1.134025209300, 1.232050073171, 1.342500200025, LiH - 3 1.418475034436, 1.494499880394, 1.640474875446, 1.797775140210, LiH - 4 1.959175026025, 2.111650013997, 2.282975189986, 2.432974979127, LiH - 5 2.576275093550, 2.886624960980, 3.029999745273, 3.192325070075, LiH - 6 3.410024835226, 3.488924935977, 3.574024967406, 3.735949853045, LiH - 7 3.816724941811, 3.896450210142, 3.939799635673, 3.985449749496, LiH - 8 4.034000028867, 4.095550162090, 4.138600042474, 4.186425189198, LiH - 9 4.255600034005, 4.335424973714, 4.399174748648, 4.439074734538, LiH - A 4.474250212716, 4.570024691852, 4.633975000248, 4.698250098173, LiH - B 4.772849968722, 4.848174979224, 5.005325048590, 5.210075043878, LiH - C 5.324849837394, 5.437624986214, 5.595900117118, 5.786675197661, LiH - D 5.914500038703, 5.966674876855, 6.000000000000, 8*0.0D+00/ LiH - DATA K_LiH/ 61023 - 1 -2.13028129D-05, 5.23044099D-02, 1.30533337D-01, 3.28371351D-01, LiH - 2 8.12282282D-01, 1.91866762D+00, 3.02474228D+00, 4.04049716D+00, LiH - 3 4.62543374D+00, 5.13501614D+00, 5.94403907D+00, 6.62860644D+00, LiH - 4 7.18955165D+00, 7.62779082D+00, 8.04681672D+00, 8.36895368D+00, LiH - 5 8.64759302D+00, 9.16184321D+00, 9.35427847D+00, 9.53628339D+00, LiH - 6 9.72093911D+00, 9.77045980D+00, 9.81465742D+00, 9.88976129D+00, LiH - 7 9.93675694D+00, 1.00027476D+01, 1.00517362D+01, 1.01156055D+01, LiH - 8 1.01969332D+01, 1.03148755D+01, 1.04029451D+01, 1.05033456D+01, LiH - 9 1.06541170D+01, 1.08523907D+01, 1.10508838D+01, 1.11987013D+01, LiH - A 1.13428460D+01, 1.17739534D+01, 1.20669523D+01, 1.23495912D+01, LiH - B 1.26555461D+01, 1.29386895D+01, 1.34538588D+01, 1.40090936D+01, LiH - C 1.42825914D+01, 1.45347991D+01, 1.48698696D+01, 1.52512095D+01, LiH - D 1.54942841D+01, 1.55907892D+01, 1.56516440D+01, 8*0.0D+00/ LiH - DATA TK_BeH/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, BeH - 2 1.051424938481, 1.131825156753, 1.228024957857, 1.336225067952, BeH - 3 1.411074872914, 1.486775183269, 1.631175139395, 1.784224820612, BeH - 4 1.943300137072, 2.099050184748, 2.264075141106, 2.422124741820, BeH - 5 2.584350153029, 2.696374988669, 2.798324839792, 3.060100422519, BeH - 6 3.324724842027, 3.462574643011, 3.582950393832, 3.666099771449, BeH - 7 3.754124924289, 3.852100015492, 3.951000030563, 4.033275151906, BeH - 8 4.115399860213, 4.163050285263, 4.211549780725, 4.269875423639, BeH - 9 4.332875410576, 4.384725163738, 4.427374791151, 4.464375030922, BeH - A 4.516300123933, 4.563249887905, 4.634600135135, 4.709025206866, BeH - B 4.776499926409, 4.842699777992, 4.988075089020, 5.095575173777, BeH - C 5.210699929434, 5.328850117787, 5.453850124950, 5.574374920653, BeH - D 5.694299811920, 5.894750392552, 5.958175352778, 6.000000000000, BeH - E 7*0.0D+00/ BeH - DATA K_BeH/ 61023 - 1 -1.84414896D-05, 5.09403000D-02, 1.26145531D-01, 3.17302528D-01, BeH - 2 7.85054655D-01, 1.85636698D+00, 2.92804645D+00, 3.91404274D+00, BeH - 3 4.48687440D+00, 4.99193512D+00, 5.78986012D+00, 6.45695152D+00, BeH - 4 7.01300609D+00, 7.46273893D+00, 7.86845163D+00, 8.20963454D+00, BeH - 5 8.52626514D+00, 8.72973067D+00, 8.90499696D+00, 9.30518698D+00, BeH - 6 9.62153460D+00, 9.74887479D+00, 9.83786798D+00, 9.88609869D+00, BeH - 7 9.92617077D+00, 9.96393333D+00, 1.00082604D+01, 1.00637295D+01, BeH - 8 1.01539717D+01, 1.02310498D+01, 1.03328436D+01, 1.04892569D+01, BeH - 9 1.07025615D+01, 1.09153806D+01, 1.11156996D+01, 1.13052037D+01, BeH - A 1.15871273D+01, 1.18475949D+01, 1.22337266D+01, 1.26073139D+01, BeH - B 1.29139801D+01, 1.31851504D+01, 1.36898312D+01, 1.39989375D+01, BeH - C 1.42861277D+01, 1.45470192D+01, 1.47974599D+01, 1.50226165D+01, BeH - D 1.52367209D+01, 1.55819925D+01, 1.56890651D+01, 1.57592045D+01, BeH - E 7*0.0D+00/ BeH - DATA TK_BH/ 61023 - 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020749987814, BH - 2 1.053024771347, 1.135950073826, 1.234675114988, 1.346574828329, BH - 3 1.422400122727, 1.499274975139, 1.646725010236, 1.802899784139, BH - 4 1.964525129881, 2.123050321270, 2.289749989900, 2.450049813463, BH - 5 2.619324988393, 2.739499856060, 2.848325015294, 3.146650185601, BH - 6 3.389650279024, 3.526775000763, 3.653824936868, 3.735199698212, BH - 7 3.817175034353, 3.910850031089, 3.998250293899, 4.082925384336, BH - 8 4.169975083655, 4.224100182124, 4.282550272684, 4.341649879213, BH - 9 4.395875309846, 4.459250175625, 4.506624846106, 4.556774997043, BH - A 4.626324774797, 4.704375031906, 4.778449986678, 4.851150187591, BH - B 5.023124925895, 5.135950073891, 5.259750188966, 5.376499759289, BH - C 5.496350160984, 5.696625042388, 5.853749746661, 5.944274813571, BH - D 6.000000000000, 10*0.0D+00/ BH - DATA K_BH/ 61023 - 1 3.42198070D-05, 5.69696291D-02, 1.41673016D-01, 3.57218037D-01, BH - 2 8.84102556D-01, 2.09226234D+00, 3.29568836D+00, 4.40996650D+00, BH - 3 5.04279857D+00, 5.60145256D+00, 6.48502259D+00, 7.21674512D+00, BH - 4 7.81767170D+00, 8.29914107D+00, 8.72564622D+00, 9.08237527D+00, BH - 5 9.41986325D+00, 9.64125339D+00, 9.83017439D+00, 1.02831696D+01, BH - 6 1.05668932D+01, 1.06903828D+01, 1.07784451D+01, 1.08194512D+01, BH - 7 1.08485199D+01, 1.08708011D+01, 1.08904655D+01, 1.09246727D+01, BH - 8 1.10027823D+01, 1.10883102D+01, 1.12219873D+01, 1.14065167D+01, BH - 9 1.16223464D+01, 1.19265727D+01, 1.21798467D+01, 1.24583927D+01, BH - A 1.28414516D+01, 1.32462141D+01, 1.35968015D+01, 1.39083302D+01, BH - B 1.45331384D+01, 1.48748680D+01, 1.52039410D+01, 1.54808238D+01, BH - C 1.57396693D+01, 1.61316193D+01, 1.64152095D+01, 1.65721939D+01, BH - D 1.66670530D+01, 10*0.0D+00/ BH - DATA TK_CH/ 61023 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022050010844, CH - 2 1.056374861110, 1.144124963072, 1.252475065149, 1.373349973423, CH - 3 1.533899836197, 1.695725202191, 1.865574798485, 2.026174870434, CH - 4 2.178950083624, 2.342199778313, 2.504224945134, 2.681800004125, CH - 5 2.812949938790, 2.946700058740, 3.236975084621, 3.344925274195, CH - 6 3.459075195645, 3.608824854221, 3.762324827551, 3.831050151331, CH - 7 3.904024895972, 4.002499571355, 4.091474906182, 4.170250045607, CH - 8 4.247800392721, 4.291099757399, 4.335899893551, 4.378699843505, CH - 9 4.420899914204, 4.461474800790, 4.501549747839, 4.567275059337, CH - A 4.640925181994, 4.715175132430, 4.795724961504, 4.878624826950, CH - B 5.029299855701, 5.153949909993, 5.280074745284, 5.418999858689, CH - C 5.543249705087, 5.736124893218, 5.899449723981, 5.960774913304, CH - D 6.000000000000, 10*0.0D+00/ CH - DATA K_CH/ 61023 - 1 -2.79597612D-05, 5.09390858D-02, 1.28673922D-01, 3.25207266D-01, CH - 2 8.07611176D-01, 1.92176339D+00, 3.09569894D+00, 4.18938606D+00, CH - 3 5.35803389D+00, 6.27791750D+00, 7.03474826D+00, 7.60721562D+00, CH - 4 8.05916501D+00, 8.47103644D+00, 8.82856197D+00, 9.17977281D+00, CH - 5 9.41914085D+00, 9.64780023D+00, 1.00775413D+01, 1.02063788D+01, CH - 6 1.03207989D+01, 1.04373416D+01, 1.05200884D+01, 1.05453563D+01, CH - 7 1.05648691D+01, 1.05830369D+01, 1.05996962D+01, 1.06283417D+01, CH - 8 1.06946592D+01, 1.07632011D+01, 1.08691252D+01, 1.10099062D+01, CH - 9 1.11878263D+01, 1.13911562D+01, 1.16148565D+01, 1.20062176D+01, CH - A 1.24440241D+01, 1.28567605D+01, 1.32589057D+01, 1.36215039D+01, CH - B 1.41629216D+01, 1.45207854D+01, 1.48245984D+01, 1.51137418D+01, CH - C 1.53462357D+01, 1.56782716D+01, 1.59436999D+01, 1.60410966D+01, CH - D 1.61029153D+01, 10*0.0D+00/ CH - DATA TK_NH/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, NH - 2 1.050775046902, 1.130350128435, 1.222474825403, 1.330724949353, NH - 3 1.401025114942, 1.473374863333, 1.615524801426, 1.762599822545, NH - 4 1.918275026588, 2.085999874786, 2.259850202146, 2.450950001765, NH - 5 2.648899797160, 2.834125173178, 3.001824694785, 3.206300196672, NH - 6 3.453775125182, 3.710349978976, 3.812749964153, 3.915174933963, NH - 7 4.023624867192, 4.111249930410, 4.188724801591, 4.229924538497, NH - 8 4.265750218768, 4.317625098873, 4.357450049574, 4.399999610669, NH - 9 4.442775055690, 4.483474923645, 4.522075092957, 4.592199793842, NH - A 4.632324713419, 4.670849941957, 4.750124981784, 4.824599862353, NH - B 4.898699823437, 5.065499691539, 5.172924756935, 5.293649786707, NH - C 5.404049886921, 5.518575160445, 5.708150344193, 5.857350041574, NH - D 5.945724847885, 6.000000000000, 9*0.0D+00/ NH - DATA K_NH/ 61023 - 1 -5.04150184D-05, 5.28752412D-02, 1.30379345D-01, 3.28240101D-01, NH - 2 8.12961769D-01, 1.92962503D+00, 3.01652912D+00, 4.06301272D+00, NH - 3 4.63407886D+00, 5.14857439D+00, 5.98596085D+00, 6.66900267D+00, NH - 4 7.24783741D+00, 7.75583496D+00, 8.19586985D+00, 8.61189511D+00, NH - 5 8.99408797D+00, 9.32204607D+00, 9.59885599D+00, 9.90420050D+00, NH - 6 1.02084951D+01, 1.04327096D+01, 1.04944143D+01, 1.05422370D+01, NH - 7 1.05842240D+01, 1.06195763D+01, 1.06615071D+01, 1.06940392D+01, NH - 8 1.07331283D+01, 1.08182143D+01, 1.09163005D+01, 1.10609762D+01, NH - 9 1.12505497D+01, 1.14676289D+01, 1.16981003D+01, 1.21475486D+01, NH - A 1.24076041D+01, 1.26521409D+01, 1.31271613D+01, 1.35312488D+01, NH - B 1.38917849D+01, 1.45694937D+01, 1.49267636D+01, 1.52731937D+01, NH - C 1.55513153D+01, 1.58107619D+01, 1.61945753D+01, 1.64695568D+01, NH - D 1.66247003D+01, 1.67177641D+01, 9*0.0D+00/ NH - DATA TK_OH/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021324998000, OH - 2 1.054499805562, 1.139499863731, 1.241174778081, 1.358200106144, OH - 3 1.507375160917, 1.684649921842, 1.841900185933, 2.001149807673, OH - 4 2.149224748488, 2.297199716511, 2.491525104348, 2.693075017012, OH - 5 2.843099856908, 2.983699872370, 3.261125037516, 3.479549612553, OH - 6 3.702650308940, 3.838599856359, 3.951275086163, 4.047974750653, OH - 7 4.140200307548, 4.180375240394, 4.219025050153, 4.259100031684, OH - 8 4.296974729176, 4.334550122761, 4.375324934610, 4.414175104774, OH - 9 4.452300297833, 4.491125007226, 4.528824929609, 4.594200096655, OH - A 4.666574694160, 4.737600179368, 4.808200030712, 4.877274612947, OH - B 5.057049952040, 5.170325009855, 5.287575376390, 5.398774822319, OH - C 5.513074920717, 5.703950107763, 5.855349600932, 5.944949701223, OH - D 6.000000000000, 10*0.0D+00/ OH - DATA K_OH/ 61023 - 1 -5.55171928D-05, 5.21032867D-02, 1.31273591D-01, 3.31176110D-01, OH - 2 8.20214080D-01, 1.94190607D+00, 3.07290240D+00, 4.14662834D+00, OH - 3 5.23984063D+00, 6.23859404D+00, 6.93074607D+00, 7.50680842D+00, OH - 4 7.96515564D+00, 8.36897547D+00, 8.83631645D+00, 9.26346764D+00, OH - 5 9.55281446D+00, 9.80591530D+00, 1.02499802D+01, 1.05335558D+01, OH - 6 1.07567045D+01, 1.08599428D+01, 1.09249285D+01, 1.09668595D+01, OH - 7 1.10011648D+01, 1.10178364D+01, 1.10379740D+01, 1.10672118D+01, OH - 8 1.11082699D+01, 1.11688405D+01, 1.12653386D+01, 1.13932525D+01, OH - 9 1.15541910D+01, 1.17497053D+01, 1.19618537D+01, 1.23545901D+01, OH - A 1.27869359D+01, 1.31823847D+01, 1.35383497D+01, 1.38509792D+01, OH - B 1.45254007D+01, 1.48711404D+01, 1.51830116D+01, 1.54463500D+01, OH - C 1.56924457D+01, 1.60642814D+01, 1.63355902D+01, 1.64893907D+01, OH - D 1.65819522D+01, 10*0.0D+00/ OH - DATA TK_HF/ 61023 - 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020724987371, HF - 2 1.052899768447, 1.135950073826, 1.231000043672, 1.345549794115, HF - 3 1.417300000685, 1.492149819144, 1.636275028123, 1.789824967484, HF - 4 1.952074841093, 2.119674934425, 2.293649787097, 2.460799898639, HF - 5 2.639775292338, 2.824074959462, 2.989749807487, 3.278849930884, HF - 6 3.387874879999, 3.500274943540, 3.720125230512, 3.855499659323, HF - 7 3.968274885307, 4.062649990594, 4.154424823767, 4.234424755172, HF - 8 4.312075064027, 4.357074974023, 4.403724949330, 4.448899984751, HF - 9 4.493000220384, 4.536400144282, 4.590125123522, 4.639225175607, HF - A 4.675025202534, 4.712149684099, 4.787975302072, 4.856424851296, HF - B 4.923374845812, 5.081550260168, 5.195899894716, 5.313999741546, HF - C 5.426224977355, 5.542174597948, 5.724900380576, 5.876924683025, HF - D 5.952575321834, 6.000000000000, 9*0.0D+00/ HF - DATA K_HF/ 61023 - 1 4.64717759D-05, 5.86043066D-02, 1.45717442D-01, 3.66940351D-01, HF - 2 9.07037336D-01, 2.15018409D+00, 3.34132539D+00, 4.50785891D+00, HF - 3 5.11629902D+00, 5.66888958D+00, 6.54440838D+00, 7.27259172D+00, HF - 4 7.88173666D+00, 8.39351219D+00, 8.84369058D+00, 9.22834596D+00, HF - 5 9.60640319D+00, 9.96788841D+00, 1.02717763D+01, 1.07467368D+01, HF - 6 1.09014892D+01, 1.10443449D+01, 1.12725359D+01, 1.13776604D+01, HF - 7 1.14421558D+01, 1.14804954D+01, 1.15096051D+01, 1.15390832D+01, HF - 8 1.15937296D+01, 1.16530658D+01, 1.17495873D+01, 1.18857995D+01, HF - 9 1.20621847D+01, 1.22734220D+01, 1.25713715D+01, 1.28600320D+01, HF - A 1.30708254D+01, 1.32844308D+01, 1.36938241D+01, 1.40263881D+01, HF - B 1.43177063D+01, 1.48911861D+01, 1.52274360D+01, 1.55256293D+01, HF - C 1.57756934D+01, 1.60099424D+01, 1.63461728D+01, 1.66064342D+01, HF - D 1.67316217D+01, 1.68089873D+01, 9*0.0D+00/ HF - DATA TK_NaH/ 61023 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, NaH - 2 1.049950175059, 1.128050066523, 1.221324813639, 1.327424866396, NaH - 3 1.399425079883, 1.471974832890, 1.611575168525, 1.761325017317, NaH - 4 1.912974928963, 2.035875040072, 2.170474979714, 2.295674967903, NaH - 5 2.420150068141, 2.603199839973, 2.781800115724, 2.975900232273, NaH - 6 3.149099760241, 3.286700208224, 3.430300244661, 3.535049869843, NaH - 7 3.618575118946, 3.711499793621, 3.776975053595, 3.836574783648, NaH - 8 3.890650246512, 3.927299816646, 3.961074856087, 4.016750060402, NaH - 9 4.060150380078, 4.104199681800, 4.150649760018, 4.195049714002, NaH - A 4.239774829111, 4.339400012349, 4.376724710403, 4.416924650752, NaH - B 4.476450135451, 4.550575103656, 4.606099779276, 4.669900064546, NaH - C 4.737050096420, 4.805825170321, 4.939274693245, 5.037250335973, NaH - D 5.138449998051, 5.249850016841, 5.352025032519, 5.548099773554, NaH - E 5.729224689182, 5.896300238340, 5.959475134775, 6.000000000000, NaH - F 3*0.0D+00/ NaH - DATA K_NaH/ 61023 - 1 -1.54399171D-05, 4.97272203D-02, 1.22546182D-01, 3.08342052D-01, NaH - 2 7.63603738D-01, 1.81053080D+00, 2.86239536D+00, 3.84645972D+00, NaH - 3 4.40980479D+00, 4.90707983D+00, 5.70372194D+00, 6.37999942D+00, NaH - 4 6.93067579D+00, 7.30552383D+00, 7.66247000D+00, 7.95684632D+00, NaH - 5 8.22207518D+00, 8.57135561D+00, 8.86685260D+00, 9.13447216D+00, NaH - 6 9.32673015D+00, 9.44985445D+00, 9.54999887D+00, 9.60326551D+00, NaH - 7 9.63494800D+00, 9.66645103D+00, 9.69775880D+00, 9.74896428D+00, NaH - 8 9.83013543D+00, 9.90925670D+00, 9.99909136D+00, 1.01739064D+01, NaH - 9 1.03224461D+01, 1.04750132D+01, 1.06321349D+01, 1.07766927D+01, NaH - A 1.09178838D+01, 1.12400139D+01, 1.13750884D+01, 1.15351037D+01, NaH - B 1.17996323D+01, 1.21580220D+01, 1.24297792D+01, 1.27314494D+01, NaH - C 1.30292774D+01, 1.33110468D+01, 1.37961188D+01, 1.41108758D+01, NaH - D 1.44099627D+01, 1.47175745D+01, 1.49845866D+01, 1.54617959D+01, NaH - E 1.58630778D+01, 1.62026611D+01, 1.63244581D+01, 1.64009067D+01, NaH - F 3*0.0D+00/ NaH - DATA TK_MgH/ 61023 - 1 1.000000000000, 1.007550192046, 1.019224962591, 1.049125156662, MgH - 2 1.126000026113, 1.217475208972, 1.321350189320, 1.464250134954, MgH - 3 1.602399951602, 1.748674967951, 1.900375089365, 2.044599999295, MgH - 4 2.199549866925, 2.340900006345, 2.484199796136, 2.683775151494, MgH - 5 2.929875266480, 3.242000195489, 3.369574965250, 3.489299873433, MgH - 6 3.565874755039, 3.643150060723, 3.740224814940, 3.832175391975, MgH - 7 3.875324934620, 3.913475225442, 3.998100319090, 4.040374905009, MgH - 8 4.082650429017, 4.157875205994, 4.191499894577, 4.227999872920, MgH - 9 4.288600182508, 4.357199999206, 4.421374836899, 4.474850337835, MgH - A 4.543949857574, 4.596350030998, 4.656875124350, 4.727200007648, MgH - B 4.799074990011, 4.950574929978, 5.055025311221, 5.180125293109, MgH - C 5.299575089331, 5.424125007352, 5.538275245751, 5.652225080682, MgH - D 5.856374826761, 5.944099842698, 6.000000000000, 8*0.0D+00/ MgH - DATA K_MgH/ 61023 - 1 1.41780420D-05, 1.11565459D-01, 2.80655914D-01, 6.95581785D-01, MgH - 2 1.65301422D+00, 2.61590698D+00, 3.52068353D+00, 4.51201775D+00, MgH - 3 5.26246699D+00, 5.89655516D+00, 6.42928242D+00, 6.85177800D+00, MgH - 4 7.24110696D+00, 7.55457292D+00, 7.84290891D+00, 8.20542960D+00, MgH - 5 8.58820987D+00, 8.95545838D+00, 9.06608318D+00, 9.14625103D+00, MgH - 6 9.18344111D+00, 9.20972396D+00, 9.23199756D+00, 9.25544898D+00, MgH - 7 9.27378187D+00, 9.29812662D+00, 9.40056290D+00, 9.48812009D+00, MgH - 8 9.60344413D+00, 9.86478736D+00, 9.99644651D+00, 1.01449467D+01, MgH - 9 1.04009859D+01, 1.07109874D+01, 1.10327344D+01, 1.13255252D+01, MgH - A 1.17212589D+01, 1.20192508D+01, 1.23484424D+01, 1.27022203D+01, MgH - B 1.30290112D+01, 1.36117477D+01, 1.39448061D+01, 1.42891332D+01, MgH - C 1.45773236D+01, 1.48481606D+01, 1.50775694D+01, 1.52936192D+01, MgH - D 1.56579441D+01, 1.58078821D+01, 1.59018050D+01, 8*0.0D+00/ MgH - DATA TK_AlH/ 61023 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, AlH - 2 1.052774765548, 1.135375171143, 1.231525058422, 1.340575172450, AlH - 3 1.431199845939, 1.521124999707, 1.619024871142, 1.712200103064, AlH - 4 1.786049862150, 1.860975151768, 2.007049778818, 2.332475464652, AlH - 5 2.449999803002, 2.574524900183, 2.756224905490, 2.960474962179, AlH - 6 3.111149901033, 3.249600070874, 3.454525007016, 3.580950132587, AlH - 7 3.693100030078, 3.772724984642, 3.853374810355, 3.915499881774, AlH - 8 3.972374865215, 4.013249974075, 4.055850162482, 4.120650010444, AlH - 9 4.178149915450, 4.231624887927, 4.288175255751, 4.352025054051, AlH - A 4.401925037756, 4.437949934609, 4.474025165796, 4.517649950800, AlH - B 4.568075009394, 4.633099811406, 4.698800012203, 4.772924956029, AlH - C 4.847949929630, 4.998825193322, 5.108774858081, 5.223450042632, AlH - D 5.358549889901, 5.481649883888, 5.646650170321, 5.800675078408, AlH - E 5.921249872578, 5.969475156777, 6.000000000000, 4*0.0D+00/ AlH - DATA K_AlH/ 61023 - 1 -2.00540594D-05, 5.26352421D-02, 1.31551220D-01, 3.31038050D-01, AlH - 2 8.18507676D-01, 1.93307517D+00, 3.01616688D+00, 4.02118564D+00, AlH - 3 4.71354335D+00, 5.30001848D+00, 5.84996656D+00, 6.30800154D+00, AlH - 4 6.63595123D+00, 6.94287992D+00, 7.47927780D+00, 8.44128572D+00, AlH - 5 8.72743562D+00, 9.00390704D+00, 9.36466635D+00, 9.71092962D+00, AlH - 6 9.92449841D+00, 1.00899343D+01, 1.02841302D+01, 1.03742188D+01, AlH - 7 1.04337653D+01, 1.04658322D+01, 1.04963100D+01, 1.05274661D+01, AlH - 8 1.05721996D+01, 1.06200066D+01, 1.06879580D+01, 1.08302995D+01, AlH - 9 1.09926085D+01, 1.11674700D+01, 1.13738306D+01, 1.16372276D+01, AlH - A 1.18715176D+01, 1.20571843D+01, 1.22549600D+01, 1.25046763D+01, AlH - B 1.27983189D+01, 1.31696822D+01, 1.35244010D+01, 1.38930027D+01, AlH - C 1.42310920D+01, 1.48155357D+01, 1.51753999D+01, 1.55049476D+01, AlH - D 1.58470941D+01, 1.61260684D+01, 1.64644652D+01, 1.67541565D+01, AlH - E 1.69683914D+01, 1.70516847D+01, 1.71038021D+01, 4*0.0D+00/ AlH - DATA TK_SiH/ 61023 - 1 1.000000000000, 1.008100196847, 1.020674986485, 1.052849767287, SiH - 2 1.135175204992, 1.236000143010, 1.357625096151, 1.438775028652, SiH - 3 1.519324951094, 1.612875126041, 1.699149960907, 1.823575070548, SiH - 4 1.935074951633, 2.045400015034, 2.156350040316, 2.334950035914, SiH - 5 2.625449925796, 2.812999930409, 3.056100114398, 3.210050014404, SiH - 6 3.344525185707, 3.461624770288, 3.566974992497, 3.717224775300, SiH - 7 3.799024981961, 3.877724623182, 3.958750260095, 4.016975024902, SiH - 8 4.084550120311, 4.139550245709, 4.201350095614, 4.244125054043, SiH - 9 4.286425144804, 4.390425284413, 4.425850041807, 4.460649940244, SiH - A 4.505425038828, 4.554875279290, 4.606024762505, 4.656325008845, SiH - B 4.733899838685, 4.804300161566, 4.963824899372, 5.071575030337, SiH - C 5.191249851063, 5.310225367091, 5.430400220286, 5.646075268250, SiH - D 5.881949792864, 5.952775289824, 6.000000000000, 8*0.0D+00/ SiH - DATA K_SiH/ 61023 - 1 -4.55551640D-05, 1.13772080D-01, 2.86922753D-01, 7.11075403D-01, SiH - 2 1.68334245D+00, 2.68454391D+00, 3.67284104D+00, 4.22971927D+00, SiH - 3 4.72067562D+00, 5.23045929D+00, 5.65494371D+00, 6.20597117D+00, SiH - 4 6.65021499D+00, 7.05172899D+00, 7.42185515D+00, 7.95337747D+00, SiH - 5 8.67393354D+00, 9.06324984D+00, 9.48648445D+00, 9.70601369D+00, SiH - 6 9.86978557D+00, 9.99448581D+00, 1.00940158D+01, 1.02129625D+01, SiH - 7 1.02630571D+01, 1.03004762D+01, 1.03327039D+01, 1.03604304D+01, SiH - 8 1.04143622D+01, 1.04911728D+01, 1.06252369D+01, 1.07482165D+01, SiH - 9 1.08916653D+01, 1.13286280D+01, 1.15038535D+01, 1.16867010D+01, SiH - A 1.19321027D+01, 1.22068438D+01, 1.24845940D+01, 1.27439892D+01, SiH - B 1.31093452D+01, 1.34027315D+01, 1.39495495D+01, 1.42475107D+01, SiH - C 1.45322824D+01, 1.47822215D+01, 1.50121855D+01, 1.53902666D+01, SiH - D 1.57756594D+01, 1.58880820D+01, 1.59624518D+01, 8*0.0D+00/ SiH - DATA TK_PH/ 61023 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, PH - 2 1.050250134473, 1.128850089166, 1.222349824124, 1.328949906651, PH - 3 1.401450123414, 1.474749889169, 1.614174920931, 1.760550147069, PH - 4 1.915449972354, 2.073625040171, 2.237200118171, 2.393875215706, PH - 5 2.571374995118, 2.709250173069, 2.841574892601, 3.089975133994, PH - 6 3.227424978907, 3.360599767968, 3.497875347719, 3.627174625516, PH - 7 3.728549788561, 3.848174989185, 3.931375076614, 4.020750348251, PH - 8 4.103924727534, 4.182399901912, 4.234474746655, 4.287575359152, PH - 9 4.340075123501, 4.393225081612, 4.453200224465, 4.502724633847, PH - A 4.553299943333, 4.627674630254, 4.709725095628, 4.784574914490, PH - B 4.857450073218, 5.021000293921, 5.144500357345, 5.273999789807, PH - C 5.397749993762, 5.524424723245, 5.711899725282, 5.856899942430, PH - D 5.945649831852, 6.000000000000, 9*0.0D+00/ PH - DATA K_PH/ 61023 - 1 1.81876671D-05, 5.07762209D-02, 1.24882258D-01, 3.14082084D-01, PH - 2 7.77176032D-01, 1.84133921D+00, 2.90452909D+00, 3.90004161D+00, PH - 3 4.47039004D+00, 4.97482466D+00, 5.77299117D+00, 6.43761930D+00, PH - 4 7.00300059D+00, 7.47737734D+00, 7.89198735D+00, 8.23891066D+00, PH - 5 8.59126304D+00, 8.84354772D+00, 9.07086525D+00, 9.45275049D+00, PH - 6 9.63275302D+00, 9.78284121D+00, 9.91309195D+00, 1.00184157D+01, PH - 7 1.00940014D+01, 1.01766481D+01, 1.02288704D+01, 1.02824732D+01, PH - 8 1.03409051D+01, 1.04267469D+01, 1.05172350D+01, 1.06500798D+01, PH - 9 1.08296970D+01, 1.10632446D+01, 1.13827971D+01, 1.16778857D+01, PH - A 1.19920222D+01, 1.24494070D+01, 1.29204260D+01, 1.33083804D+01, PH - B 1.36469824D+01, 1.42832748D+01, 1.46738292D+01, 1.50233590D+01, PH - C 1.53157131D+01, 1.55847998D+01, 1.59448626D+01, 1.62024548D+01, PH - D 1.63539266D+01, 1.64448799D+01, 9*0.0D+00/ PH - DATA TK_HS/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, HS - 2 1.051299959331, 1.131525150993, 1.226374923741, 1.336150066855, HS - 3 1.478074964571, 1.615249795842, 1.766774910478, 1.921875120607, HS - 4 2.079425026880, 2.234724721912, 2.389325197072, 2.535399938332, HS - 5 2.670774948433, 2.804025084284, 3.031024961884, 3.227449974625, HS - 6 3.422299703687, 3.522150103803, 3.629700056093, 3.781525062846, HS - 7 3.887549812205, 3.979049711705, 4.071475021901, 4.154874749489, HS - 8 4.235199700273, 4.278574979563, 4.324024962647, 4.368975053608, HS - 9 4.411025070516, 4.456225191170, 4.512274847188, 4.561900110743, HS - A 4.635050213320, 4.711824739701, 4.787800330668, 4.862600185883, HS - B 5.041799673275, 5.144825424814, 5.252524573503, 5.380250079540, HS - C 5.496025091137, 5.656274998473, 5.806725020971, 5.923549879485, HS - D 5.970375202893, 6.000000000000, 9*0.0D+00/ HS - DATA K_HS/ 61023 - 1 2.22602280D-05, 5.23896579D-02, 1.29301322D-01, 3.25630721D-01, HS - 2 8.07098660D-01, 1.91705866D+00, 3.02512326D+00, 4.08124893D+00, HS - 3 5.16486367D+00, 5.98422613D+00, 6.69991201D+00, 7.28502812D+00, HS - 4 7.77344705D+00, 8.18608453D+00, 8.55536340D+00, 8.88065989D+00, HS - 5 9.16663557D+00, 9.43401250D+00, 9.85028678D+00, 1.01578957D+01, HS - 6 1.04080421D+01, 1.05164687D+01, 1.06198301D+01, 1.07403498D+01, HS - 7 1.08020287D+01, 1.08392527D+01, 1.08690854D+01, 1.09063843D+01, HS - 8 1.09829777D+01, 1.10575062D+01, 1.11720343D+01, 1.13284532D+01, HS - 9 1.15147170D+01, 1.17527489D+01, 1.20857510D+01, 1.23968703D+01, HS - A 1.28526869D+01, 1.33023384D+01, 1.37069298D+01, 1.40648571D+01, HS - B 1.47798961D+01, 1.51183338D+01, 1.54296982D+01, 1.57557560D+01, HS - C 1.60206611D+01, 1.63524415D+01, 1.66376301D+01, 1.68465994D+01, HS - D 1.69279789D+01, 1.69788626D+01, 9*0.0D+00/ HS - DATA TK_HCl/ 61023 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, HCl - 2 1.055274825951, 1.141699907766, 1.245849897074, 1.362650156567, HCl - 3 1.442750121947, 1.522800047355, 1.674575188370, 1.834725053712, HCl - 4 1.998774973198, 2.144025246181, 2.308575121567, 2.476775082049, HCl - 5 2.647100098299, 2.771950148637, 2.889950339154, 3.161725207173, HCl - 6 3.318025014797, 3.465475062142, 3.693549952930, 3.928449989112, HCl - 7 4.019725414227, 4.109874677473, 4.186200226647, 4.224875348441, HCl - 8 4.261774921915, 4.297399656174, 4.336099859799, 4.374075145428, HCl - 9 4.410825028375, 4.484999664040, 4.549825165661, 4.620750035634, HCl - A 4.691224852902, 4.763925106124, 4.835924884822, 5.002099654107, HCl - B 5.130774989423, 5.263600043589, 5.396175264771, 5.539400054477, HCl - C 5.729824587740, 5.906600078107, 6.000000000000, 12*0.0D+00/ HCl - DATA K_HCl/ 61023 - 1 -3.01349842D-05, 5.88396944D-02, 1.48092240D-01, 3.72729933D-01, HCl - 2 9.20027876D-01, 2.16145601D+00, 3.39267148D+00, 4.50202488D+00, HCl - 3 5.13168304D+00, 5.67504962D+00, 6.51930072D+00, 7.21392589D+00, HCl - 4 7.78044505D+00, 8.19672353D+00, 8.60136293D+00, 8.96593911D+00, HCl - 5 9.30542065D+00, 9.54351861D+00, 9.76192866D+00, 1.02266594D+01, HCl - 6 1.04558844D+01, 1.06408061D+01, 1.08664109D+01, 1.10187407D+01, HCl - 7 1.10533740D+01, 1.10771614D+01, 1.10979549D+01, 1.11152749D+01, HCl - 8 1.11421915D+01, 1.11837474D+01, 1.12530744D+01, 1.13504812D+01, HCl - 9 1.14731273D+01, 1.17878099D+01, 1.20990619D+01, 1.24372741D+01, HCl - A 1.27489944D+01, 1.30374198D+01, 1.32902962D+01, 1.37703669D+01, HCl - B 1.40696292D+01, 1.43362099D+01, 1.45752941D+01, 1.48155331D+01, HCl - C 1.51192752D+01, 1.53932528D+01, 1.55363659D+01, 12*0.0D+00/ HCl - DATA TK_KH/ 61023 - 1 1.000000000000, 1.007350186554, 1.018699954505, 1.047775126559, KH - 2 1.122474955865, 1.211300064291, 1.312399987062, 1.448600051489, KH - 3 1.580649929605, 1.722699857125, 1.866924826495, 1.987150168771, KH - 4 2.117950216535, 2.236024881871, 2.363450029497, 2.523249908412, KH - 5 2.722724904880, 2.895750327551, 3.092274786862, 3.232099979232, KH - 6 3.372650383173, 3.475075370809, 3.558950188203, 3.644300298759, KH - 7 3.706050143799, 3.772325051956, 3.826650153593, 3.869250020096, KH - 8 3.905149768503, 3.962974710047, 4.009825200652, 4.065274627529, KH - 9 4.118475126754, 4.180600202785, 4.239074941809, 4.333175359027, KH - A 4.369999872111, 4.411200107390, 4.446349972554, 4.479274674956, KH - B 4.555775171077, 4.611049890829, 4.668674796438, 4.735724802262, KH - C 4.803825059213, 4.943524949288, 5.035374938626, 5.140025325812, KH - D 5.260575143458, 5.385025230359, 5.586549779258, 5.776499929846, KH - E 5.911500170076, 5.965550061639, 6.000000000000, 4*0.0D+00/ KH - DATA K_KH/ 61023 - 1 2.48850181D-05, 1.09909844D-01, 2.76337737D-01, 6.85326010D-01, KH - 2 1.63120324D+00, 2.58614351D+00, 3.48968388D+00, 4.46610990D+00, KH - 3 5.21368239D+00, 5.85808684D+00, 6.38934848D+00, 6.76293795D+00, KH - 4 7.11657158D+00, 7.40003930D+00, 7.67663202D+00, 7.98781526D+00, KH - 5 8.32311299D+00, 8.56490296D+00, 8.78627985D+00, 8.91209091D+00, KH - 6 9.01289651D+00, 9.06954060D+00, 9.10684260D+00, 9.14417041D+00, KH - 7 9.18210951D+00, 9.25189103D+00, 9.34756090D+00, 9.45289053D+00, KH - 8 9.56171467D+00, 9.76671128D+00, 9.94871154D+00, 1.01698990D+01, KH - 9 1.03800442D+01, 1.06182699D+01, 1.08367874D+01, 1.11983620D+01, KH - A 1.13535642D+01, 1.15418960D+01, 1.17153619D+01, 1.18869710D+01, KH - B 1.23042215D+01, 1.26058211D+01, 1.29087221D+01, 1.32398080D+01, KH - C 1.35505382D+01, 1.41134837D+01, 1.44376978D+01, 1.47716225D+01, KH - D 1.51179798D+01, 1.54404720D+01, 1.59036301D+01, 1.62903492D+01, KH - E 1.65439992D+01, 1.66417205D+01, 1.67030251D+01, 4*0.0D+00/ KH - DATA TK_CaH/ 61023 - 1 1.000000000000, 1.007500191610, 1.019074960281, 1.048750148300, CaH - 2 1.124925007962, 1.216025166112, 1.319550153750, 1.458124989593, CaH - 3 1.591375189283, 1.735300144420, 1.886874906185, 2.048749921764, CaH - 4 2.228624764677, 2.388750074033, 2.543024654622, 2.812425026243, CaH - 5 2.957750414416, 3.102025029916, 3.323999968769, 3.413600198698, CaH - 6 3.503749843691, 3.595650157335, 3.696475025955, 3.769300311951, CaH - 7 3.851625095567, 3.907450258352, 3.967099784536, 4.048424848297, CaH - 8 4.095050243233, 4.146025281369, 4.188724801591, 4.233524908488, CaH - 9 4.281925156548, 4.344325130075, 4.383424894561, 4.426649910315, CaH - A 4.478549793934, 4.550350142341, 4.607975010607, 4.670974920711, CaH - B 4.737200129720, 4.805175282263, 4.935175401180, 5.049075001678, CaH - C 5.175975008074, 5.298199807917, 5.426050008343, 5.656249993073, CaH - D 5.855799700076, 5.943999859342, 6.000000000000, 8*0.0D+00/ CaH - DATA K_CaH/ 61023 - 1 -2.29999598D-05, 1.08645963D-01, 2.73084005D-01, 6.77219533D-01, CaH - 2 1.60950281D+00, 2.55341358D+00, 3.44221315D+00, 4.39440287D+00, CaH - 3 5.11746866D+00, 5.74431502D+00, 6.27980925D+00, 6.75216270D+00, CaH - 4 7.19429258D+00, 7.53778124D+00, 7.83642968D+00, 8.28997055D+00, CaH - 5 8.49555650D+00, 8.67159826D+00, 8.89202702D+00, 8.96571303D+00, CaH - 6 9.03312028D+00, 9.09986126D+00, 9.18448779D+00, 9.26700072D+00, CaH - 7 9.40209601D+00, 9.53104803D+00, 9.70652465D+00, 9.99236898D+00, CaH - 8 1.01665447D+01, 1.03562087D+01, 1.05116331D+01, 1.06714265D+01, CaH - 9 1.08436860D+01, 1.10764205D+01, 1.12355812D+01, 1.14275444D+01, CaH - A 1.16789265D+01, 1.20480118D+01, 1.23441528D+01, 1.26538779D+01, CaH - B 1.29564698D+01, 1.32404119D+01, 1.37133842D+01, 1.40648223D+01, CaH - C 1.44040765D+01, 1.46923737D+01, 1.49647800D+01, 1.54050206D+01, CaH - D 1.57536022D+01, 1.59013306D+01, 1.59936034D+01, 8*0.0D+00/ CaH - DATA TK_TiH/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TiH - 2 1.051924855080, 1.132800177500, 1.228349967356, 1.342250196444, TiH - 3 1.467500200522, 1.606550045345, 1.768724947493, 1.932524884699, TiH - 4 2.050100181049, 2.165324889853, 2.285750010887, 2.397000114829, TiH - 5 2.562100072046, 2.741725145956, 2.895750327551, 3.076100049975, TiH - 6 3.246200140563, 3.452625306369, 3.529424829019, 3.602799921094, TiH - 7 3.751724704591, 3.860274723106, 3.961174838352, 4.085150021690, TiH - 8 4.172049732911, 4.216724864932, 4.260200181627, 4.324099950443, TiH - 9 4.384275070562, 4.424450065421, 4.464400036300, 4.519700408910, TiH - A 4.579200057719, 4.643625153729, 4.705850105649, 4.779674787970, TiH - B 4.855249596898, 5.013174952526, 5.119549963617, 5.231074768095, TiH - C 5.364999772776, 5.490574889350, 5.654599789666, 5.804950296310, TiH - D 5.922949753078, 5.970125245770, 6.000000000000, 8*0.0D+00/ TiH - DATA K_TiH/ 61023 - 1 -3.79176136D-05, 5.01841066D-02, 1.24539233D-01, 3.13672974D-01, TiH - 2 7.77503445D-01, 1.84421953D+00, 2.91198300D+00, 3.96210091D+00, TiH - 3 4.89348932D+00, 5.71325212D+00, 6.45446261D+00, 7.03683874D+00, TiH - 4 7.38532747D+00, 7.68937152D+00, 7.97974225D+00, 8.22890666D+00, TiH - 5 8.56651168D+00, 8.88047078D+00, 9.09280732D+00, 9.26881828D+00, TiH - 6 9.37209887D+00, 9.44867544D+00, 9.47381338D+00, 9.50133471D+00, TiH - 7 9.58679734D+00, 9.69315314D+00, 9.83582605D+00, 1.00687716D+01, TiH - 8 1.02637568D+01, 1.03734678D+01, 1.04882036D+01, 1.06786646D+01, TiH - 9 1.08940779D+01, 1.10619714D+01, 1.12471089D+01, 1.15250824D+01, TiH - A 1.18362962D+01, 1.21691806D+01, 1.24754611D+01, 1.28129715D+01, TiH - B 1.31280457D+01, 1.36962577D+01, 1.40220270D+01, 1.43253503D+01, TiH - C 1.46495339D+01, 1.49234559D+01, 1.52495476D+01, 1.55259737D+01, TiH - D 1.57321844D+01, 1.58125677D+01, 1.58629506D+01, 8*0.0D+00/ TiH - DATA TK_CrH/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, CrH - 2 1.050525088603, 1.129550108978, 1.224199876752, 1.331199958811, CrH - 3 1.402900152656, 1.475749910615, 1.614199916987, 1.762724824981, CrH - 4 1.916699991979, 2.066049816660, 2.226675091575, 2.377499580731, CrH - 5 2.526574947480, 2.714700096839, 2.922924750180, 3.035274898097, CrH - 6 3.151549950933, 3.251299785651, 3.394100265634, 3.488924935977, CrH - 7 3.607400054893, 3.707875380063, 3.845475190194, 3.895875311041, CrH - 8 3.953100237356, 4.020700356540, 4.089950154162, 4.180725181891, CrH - 9 4.223975155299, 4.265325286788, 4.324949812123, 4.384025018797, CrH - A 4.424124996819, 4.464074966379, 4.519000252482, 4.578500168578, CrH - B 4.641325114572, 4.701675171019, 4.773774812174, 4.847399847795, CrH - C 5.002374608811, 5.110799823425, 5.224175198219, 5.361600003334, CrH - D 5.485024669357, 5.649799640091, 5.800600091150, 5.921349855433, CrH - E 5.969525167295, 6.000000000000, 5*0.0D+00/ CrH - DATA K_CrH/ 61023 - 1 -4.89633055D-06, 4.93368659D-02, 1.21768331D-01, 3.06847952D-01, CrH - 2 7.59620625D-01, 1.79991215D+00, 2.84601242D+00, 3.81705940D+00, CrH - 3 4.36605159D+00, 4.85504892D+00, 5.63019051D+00, 6.29064108D+00, CrH - 4 6.84191275D+00, 7.28487056D+00, 7.69056945D+00, 8.02458917D+00, CrH - 5 8.32290653D+00, 8.66413289D+00, 8.99551580D+00, 9.15126514D+00, CrH - 6 9.29476059D+00, 9.40508415D+00, 9.55015675D+00, 9.64354189D+00, CrH - 7 9.75716520D+00, 9.84862879D+00, 9.98853659D+00, 1.00557101D+01, CrH - 8 1.01477486D+01, 1.02786975D+01, 1.04341036D+01, 1.06607813D+01, CrH - 9 1.07763708D+01, 1.08929334D+01, 1.10778976D+01, 1.12920687D+01, CrH - A 1.14594799D+01, 1.16432361D+01, 1.19157723D+01, 1.22215778D+01, CrH - B 1.25395033D+01, 1.28300617D+01, 1.31524613D+01, 1.34529123D+01, CrH - C 1.39999620D+01, 1.43262349D+01, 1.46292162D+01, 1.49563300D+01, CrH - D 1.52218861D+01, 1.55463039D+01, 1.58216301D+01, 1.60314848D+01, CrH - E 1.61131604D+01, 1.61643101D+01, 5*0.0D+00/ CrH - DATA TK_MnH/ 61023 - 1 1.000000000000, 1.007525191828, 1.019124961051, 1.048900151645, MnH - 2 1.125325014933, 1.216800189020, 1.320575173988, 1.459525016941, MnH - 3 1.592425205344, 1.735350145567, 1.888024810048, 2.058300067163, MnH - 4 2.243225178564, 2.409324962477, 2.569999700812, 2.709900071663, MnH - 5 2.898424879102, 3.035775004467, 3.177674795286, 3.413200262118, MnH - 6 3.541474706158, 3.613575007300, 3.686750132815, 3.821474999976, MnH - 7 3.877299607276, 3.938799801078, 4.032400261509, 4.106024758636, MnH - 8 4.174600108610, 4.222974940696, 4.264050134957, 4.329450015284, MnH - 9 4.373400261286, 4.415799836491, 4.457425452164, 4.520525379049, MnH - A 4.587324650456, 4.636849920206, 4.685775303385, 4.760525134618, MnH - B 4.825974998483, 4.985899835197, 5.081500249260, 5.185725293905, MnH - C 5.311425170509, 5.432149942606, 5.644525349720, 5.807599914110, MnH - D 5.928024882946, 5.971799958498, 6.000000000000, 8*0.0D+00/ MnH - DATA K_MnH/ 61023 - 1 -3.10235780D-05, 1.15247555D-01, 2.89447253D-01, 7.17892456D-01, MnH - 2 1.70496563D+00, 2.70310766D+00, 3.63906294D+00, 4.63886676D+00, MnH - 3 5.39141812D+00, 6.03904869D+00, 6.59747857D+00, 7.10639307D+00, MnH - 4 7.56668545D+00, 7.92497149D+00, 8.23683804D+00, 8.48513824D+00, MnH - 5 8.78352580D+00, 8.97152528D+00, 9.13849931D+00, 9.35599342D+00, MnH - 6 9.44376695D+00, 9.48509121D+00, 9.52559438D+00, 9.62830536D+00, MnH - 7 9.69714206D+00, 9.79924363D+00, 1.00106579D+01, 1.02181327D+01, MnH - 8 1.04347334D+01, 1.05979393D+01, 1.07437029D+01, 1.09957323D+01, MnH - 9 1.11853426D+01, 1.13875465D+01, 1.16040231D+01, 1.19561145D+01, MnH - A 1.23385067D+01, 1.26155503D+01, 1.28778141D+01, 1.32513571D+01, MnH - B 1.35502201D+01, 1.41790923D+01, 1.44973598D+01, 1.48057262D+01, MnH - C 1.51352600D+01, 1.54181975D+01, 1.58594362D+01, 1.61647835D+01, MnH - D 1.63776431D+01, 1.64529663D+01, 1.65009916D+01, 8*0.0D+00/ MnH - DATA TK_FeH/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, FeH - 2 1.051674896780, 1.132550171010, 1.228649976124, 1.338750125407, FeH - 3 1.411824888608, 1.487075190441, 1.629925109863, 1.784824832418, FeH - 4 1.939150031430, 2.103899727734, 2.248000327680, 2.376199802857, FeH - 5 2.511499983746, 2.669574991784, 2.853249823364, 3.003774851544, FeH - 6 3.153325020336, 3.282025174845, 3.455099953629, 3.613874960359, FeH - 7 3.688549834463, 3.764900310159, 3.885375174473, 4.000299948563, FeH - 8 4.072850174682, 4.200749966408, 4.276724995018, 4.327375309863, FeH - 9 4.375424918595, 4.419624984948, 4.459775087769, 4.525574753201, FeH - A 4.580224977585, 4.641550076647, 4.701875212378, 4.775774770991, FeH - B 4.850250339337, 5.021725164390, 5.210374988945, 5.463899931302, FeH - C 5.629049903060, 5.814449679983, 5.925625081786, 5.971075082839, FeH - D 6.000000000000, 10*0.0D+00/ FeH - DATA K_FeH/ 61023 - 1 -1.29298594D-05, 5.27088731D-02, 1.30962943D-01, 3.30218462D-01, FeH - 2 8.18309212D-01, 1.94426977D+00, 3.07347305D+00, 4.13947684D+00, FeH - 3 4.73679384D+00, 5.27545975D+00, 6.12410595D+00, 6.84475778D+00, FeH - 4 7.40815319D+00, 7.88212276D+00, 8.21905560D+00, 8.47790518D+00, FeH - 5 8.72285701D+00, 8.97903175D+00, 9.22978628D+00, 9.38689363D+00, FeH - 6 9.49413575D+00, 9.55152087D+00, 9.59836148D+00, 9.63684551D+00, FeH - 7 9.66097200D+00, 9.69479248D+00, 9.78096904D+00, 9.92140359D+00, FeH - 8 1.00474008D+01, 1.03407519D+01, 1.05575255D+01, 1.07256946D+01, FeH - 9 1.09095293D+01, 1.11029793D+01, 1.12980570D+01, 1.16458577D+01, FeH - A 1.19453443D+01, 1.22766113D+01, 1.25880106D+01, 1.29439532D+01, FeH - B 1.32730431D+01, 1.39284627D+01, 1.45172629D+01, 1.51548597D+01, FeH - C 1.55057692D+01, 1.58604509D+01, 1.60592187D+01, 1.61382053D+01, FeH - D 1.61878834D+01, 10*0.0D+00/ FeH - DATA TK_CoH/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, CoH - 2 1.051749884270, 1.132650173606, 1.229700006811, 1.339675154123, CoH - 3 1.413699925405, 1.488275070964, 1.629175096849, 1.776350122242, CoH - 4 1.930874845691, 2.096350041815, 2.279824773410, 2.446149924649, CoH - 5 2.602175008705, 2.778374996299, 2.990174804142, 3.292599566413, CoH - 6 3.483399933914, 3.652300125670, 3.738100075045, 3.815624715596, CoH - 7 4.006199905811, 4.117950214725, 4.201800192520, 4.272275087202, CoH - 8 4.328375192358, 4.378424784559, 4.421499816555, 4.459825079402, CoH - 9 4.523024934437, 4.573799997594, 4.628474802891, 4.684475318515, CoH - A 4.758299869320, 4.832500480206, 4.999200131624, 5.097849919046, CoH - B 5.212124668503, 5.325324881232, 5.443749886673, 5.668349715560, CoH - C 5.871125123373, 5.949499899033, 6.000000000000, 12*0.0D+00/ CoH - DATA K_CoH/ 61023 - 1 4.80295762D-06, 5.79095420D-02, 1.43134019D-01, 3.59874781D-01, CoH - 2 8.89963836D-01, 2.10168799D+00, 3.31309583D+00, 4.42989366D+00, CoH - 3 5.05842254D+00, 5.60958686D+00, 6.47052100D+00, 7.17836161D+00, CoH - 4 7.77156654D+00, 8.28765590D+00, 8.76238989D+00, 9.13642870D+00, CoH - 5 9.46076192D+00, 9.81141148D+00, 1.02110995D+01, 1.07232638D+01, CoH - 6 1.10106252D+01, 1.12427047D+01, 1.13550388D+01, 1.14565589D+01, CoH - 7 1.17328914D+01, 1.19341037D+01, 1.21114862D+01, 1.22839349D+01, CoH - 8 1.24454562D+01, 1.26162604D+01, 1.27871006D+01, 1.29567085D+01, CoH - 9 1.32618308D+01, 1.35162798D+01, 1.37865545D+01, 1.40510139D+01, CoH - A 1.43737113D+01, 1.46664911D+01, 1.52212678D+01, 1.54960340D+01, CoH - B 1.57779722D+01, 1.60284833D+01, 1.62682305D+01, 1.66812889D+01, CoH - C 1.70253593D+01, 1.71537191D+01, 1.72354091D+01, 12*0.0D+00/ CoH - DATA TK_NiH/ 61023 - 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, NiH - 2 1.053724787585, 1.137699816719, 1.232650087825, 1.352274968208, NiH - 3 1.497024925989, 1.654575191636, 1.812099994248, 1.976649931440, NiH - 4 2.122400391438, 2.265300296782, 2.411950266111, 2.605299610872, NiH - 5 2.787500384878, 2.949549884997, 3.317750058916, 3.461199839628, NiH - 6 3.578900114448, 3.661400149993, 3.746225141560, 3.865524896465, NiH - 7 4.005824966537, 4.110249711926, 4.177599800210, 4.239924804962, NiH - 8 4.369899889818, 4.414275088265, 4.456275202045, 4.521500199088, NiH - 9 4.573899980680, 4.630774992460, 4.688499844283, 4.765050330485, NiH - A 4.842374757680, 5.015825195590, 5.113200073212, 5.227275015462, NiH - B 5.337999733641, 5.455350002667, 5.672774713502, 5.860999867154, NiH - C 5.946149938738, 6.000000000000, 13*0.0D+00/ NiH - DATA K_NiH/ 61023 - 1 -2.82655699D-05, 5.21540500D-02, 1.30388764D-01, 3.29225342D-01, NiH - 2 8.15335132D-01, 1.93260555D+00, 3.00034641D+00, 4.10562653D+00, NiH - 3 5.16345937D+00, 6.05552795D+00, 6.75506949D+00, 7.34713001D+00, NiH - 4 7.79353378D+00, 8.18213641D+00, 8.54157218D+00, 8.96305536D+00, NiH - 5 9.31198502D+00, 9.58807005D+00, 1.01039412D+01, 1.02614385D+01, NiH - 6 1.03706689D+01, 1.04353710D+01, 1.04916693D+01, 1.05603574D+01, NiH - 7 1.06612247D+01, 1.07887394D+01, 1.09068168D+01, 1.10446421D+01, NiH - 8 1.14464578D+01, 1.16302450D+01, 1.18265011D+01, 1.21617565D+01, NiH - 9 1.24421416D+01, 1.27425511D+01, 1.30337592D+01, 1.33909532D+01, NiH - A 1.37160599D+01, 1.43281870D+01, 1.46145181D+01, 1.49109952D+01, NiH - B 1.51680751D+01, 1.54160386D+01, 1.58300898D+01, 1.61582146D+01, NiH - C 1.63006674D+01, 1.63893080D+01, 13*0.0D+00/ NiH - DATA TK_CuH/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, CuH - 2 1.051624905120, 1.132375167312, 1.228949984891, 1.337825096691, CuH - 3 1.412749907456, 1.488675004055, 1.633325194699, 1.786774880301, CuH - 4 1.943200135818, 2.083450305035, 2.230074563766, 2.369999887941, CuH - 5 2.522525026363, 2.643175076788, 2.755075107121, 3.058200036595, CuH - 6 3.177799821833, 3.292974646532, 3.413550206626, 3.576000022163, CuH - 7 3.686425188772, 3.791349747976, 3.865174821986, 3.936475190814, CuH - 8 3.993850083398, 4.060900264365, 4.111349952258, 4.170649976119, CuH - 9 4.260650107423, 4.335599944180, 4.391775051603, 4.430700189082, CuH - A 4.469250119514, 4.517749973147, 4.571825074120, 4.642549927063, CuH - B 4.715949994343, 4.783025167947, 4.849550282300, 4.995925074096, CuH - C 5.105224583897, 5.219850245256, 5.330550038816, 5.446750071385, CuH - D 5.669549974734, 5.879950090012, 5.952600317832, 6.000000000000, CuH - E 7*0.0D+00/ CuH - DATA K_CuH/ 61023 - 1 -2.70655421D-05, 5.26462183D-02, 1.30788133D-01, 3.29142680D-01, CuH - 2 8.14305175D-01, 1.92519102D+00, 3.03503694D+00, 4.05707765D+00, CuH - 3 4.64689014D+00, 5.16737491D+00, 5.98713120D+00, 6.67112265D+00, CuH - 4 7.22951935D+00, 7.64586390D+00, 8.02049414D+00, 8.33630681D+00, CuH - 5 8.64722547D+00, 8.87449727D+00, 9.07247836D+00, 9.54020033D+00, CuH - 6 9.69255809D+00, 9.82125902D+00, 9.93914839D+00, 1.00817867D+01, CuH - 7 1.01762595D+01, 1.02615114D+01, 1.03134879D+01, 1.03569394D+01, CuH - 8 1.03924019D+01, 1.04470024D+01, 1.05072769D+01, 1.06075392D+01, CuH - 9 1.08262136D+01, 1.10715618D+01, 1.12984761D+01, 1.14783120D+01, CuH - A 1.16720356D+01, 1.19304248D+01, 1.22250742D+01, 1.26006289D+01, CuH - B 1.29627578D+01, 1.32634859D+01, 1.35332590D+01, 1.40390952D+01, CuH - C 1.43540221D+01, 1.46422184D+01, 1.48905306D+01, 1.51282640D+01, CuH - D 1.55408524D+01, 1.58988354D+01, 1.60179892D+01, 1.60948151D+01, CuH - E 7*0.0D+00/ CuH - DATA TK_ZnH/ 61023 - 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048175135479, ZnH - 2 1.123499977791, 1.212950115128, 1.315175070924, 1.454824918373, ZnH - 3 1.589000136500, 1.730600035685, 1.879150103251, 2.033525097038, ZnH - 4 2.196024919386, 2.349900367050, 2.503349766030, 2.693799891194, ZnH - 5 2.949199942913, 3.140825205101, 3.281149988673, 3.397924953528, ZnH - 6 3.504725059478, 3.611074879953, 3.719600167124, 3.834075199345, ZnH - 7 3.919925084943, 3.997675390465, 4.079100080430, 4.114524859111, ZnH - 8 4.150974827037, 4.189549661047, 4.238350058531, 4.274374731241, ZnH - 9 4.319774745116, 4.381574858108, 4.419725005142, 4.458850242562, ZnH - A 4.516600072270, 4.562974934837, 4.612850146004, 4.662200311498, ZnH - B 4.743125194186, 4.819324807807, 4.993425137373, 5.095225233440, ZnH - C 5.204275060629, 5.338824902456, 5.465350107183, 5.625799859516, ZnH - D 5.800475112386, 5.920824945441, 5.969175093674, 6.000000000000, ZnH - E 7*0.0D+00/ ZnH - DATA K_ZnH/ 61023 - 1 9.98303506D-07, 1.10659016D-01, 2.78553283D-01, 6.90849177D-01, ZnH - 2 1.64303705D+00, 2.60160636D+00, 3.51063574D+00, 4.50285151D+00, ZnH - 3 5.25248129D+00, 5.88624590D+00, 6.42562181D+00, 6.88925511D+00, ZnH - 4 7.30253606D+00, 7.64454544D+00, 7.95176436D+00, 8.29644003D+00, ZnH - 5 8.69258713D+00, 8.93083746D+00, 9.07019567D+00, 9.16157586D+00, ZnH - 6 9.22381581D+00, 9.26655399D+00, 9.29751861D+00, 9.33032054D+00, ZnH - 7 9.36551001D+00, 9.41708126D+00, 9.51864210D+00, 9.58949438D+00, ZnH - 8 9.68417639D+00, 9.80883298D+00, 9.99790370D+00, 1.01552733D+01, ZnH - 9 1.03710883D+01, 1.06951445D+01, 1.09131855D+01, 1.11495964D+01, ZnH - A 1.15138554D+01, 1.18096692D+01, 1.21216800D+01, 1.24181303D+01, ZnH - B 1.28701513D+01, 1.32547788D+01, 1.39982396D+01, 1.43607735D+01, ZnH - C 1.47030364D+01, 1.50734656D+01, 1.53815940D+01, 1.57310478D+01, ZnH - D 1.60740791D+01, 1.62943355D+01, 1.63799878D+01, 1.64338667D+01, ZnH - E 7*0.0D+00/ ZnH - DATA TK_GaH/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GaH - 2 1.050875030222, 1.130450130354, 1.225799914146, 1.333750017366, GaH - 3 1.407774787089, 1.482150077212, 1.624975006354, 1.776475125050, GaH - 4 1.926699907002, 2.084150190068, 2.274349730358, 2.425875059480, GaH - 5 2.560050404430, 2.651499937405, 2.741975199806, 2.856599886396, GaH - 6 2.986599991482, 3.163600188062, 3.337874704633, 3.501349761636, GaH - 7 3.627574588977, 3.727874895820, 3.795225048904, 3.862575185117, GaH - 8 3.922374682344, 3.992050219557, 4.038400233806, 4.086249834649, GaH - 9 4.131749832153, 4.184100231550, 4.234899674256, 4.290349882744, GaH - A 4.347474861266, 4.409224986748, 4.469950269772, 4.516025171291, GaH - B 4.563299879372, 4.624250113535, 4.691774969989, 4.769300298422, GaH - C 4.847774891057, 5.004374972157, 5.119499971739, 5.246475195177, GaH - D 5.369025036239, 5.494949879644, 5.694699745556, 5.851200173767, GaH - E 5.943324971690, 6.000000000000, 5*0.0D+00/ GaH - DATA K_GaH/ 61023 - 1 1.88582549D-05, 5.14223301D-02, 1.26680122D-01, 3.19110127D-01, GaH - 2 7.90153851D-01, 1.87076322D+00, 2.95573729D+00, 3.96178665D+00, GaH - 3 4.54152925D+00, 5.05001235D+00, 5.85968697D+00, 6.53716454D+00, GaH - 4 7.07780772D+00, 7.54592309D+00, 8.02071331D+00, 8.35679024D+00, GaH - 5 8.64266859D+00, 8.83649450D+00, 9.02715075D+00, 9.26243391D+00, GaH - 6 9.51172094D+00, 9.80698768D+00, 1.00415706D+01, 1.02105685D+01, GaH - 7 1.03015169D+01, 1.03403805D+01, 1.03483896D+01, 1.03464952D+01, GaH - 8 1.03453471D+01, 1.03621648D+01, 1.03952503D+01, 1.04544191D+01, GaH - 9 1.05355249D+01, 1.06555618D+01, 1.07942169D+01, 1.09673806D+01, GaH - A 1.11726883D+01, 1.14331548D+01, 1.17290005D+01, 1.19718018D+01, GaH - B 1.22272211D+01, 1.25525175D+01, 1.28948908D+01, 1.32561610D+01, GaH - C 1.35856728D+01, 1.41462753D+01, 1.44919356D+01, 1.48244789D+01, GaH - D 1.51091229D+01, 1.53742848D+01, 1.57555503D+01, 1.60316418D+01, GaH - E 1.61878082D+01, 1.62820695D+01, 5*0.0D+00/ GaH - DATA TK_GeH/ 61023 - 1 1.000000000000, 1.007150179812, 1.018149946034, 1.046375101339, GeH - 2 1.118949861877, 1.203324891263, 1.301949862387, 1.438125021261, GeH - 3 1.574474902887, 1.718999954890, 1.860275140796, 2.080299997184, GeH - 4 2.268475137689, 2.405674867523, 2.549800140791, 2.715525074427, GeH - 5 2.871850275683, 3.016375103756, 3.107250030154, 3.196925112637, GeH - 6 3.376624735807, 3.524874629800, 3.684900411748, 3.760900070646, GeH - 7 3.838774892381, 3.907400247703, 3.970825129941, 4.067575090204, GeH - 8 4.109424750077, 4.145975289842, 4.182274922806, 4.229749568899, GeH - 9 4.279074894953, 4.393775199227, 4.430350249025, 4.463549853429, GeH - A 4.552074845759, 4.603774741447, 4.655249783084, 4.735849830013, GeH - B 4.809750360321, 4.979624600127, 5.082525463076, 5.200749976539, GeH - C 5.316399869849, 5.437075081698, 5.664300074886, 5.872000300801, GeH - D 5.949774853892, 6.000000000000, 9*0.0D+00/ GeH - DATA K_GeH/ 61023 - 1 7.80944470D-06, 1.00428359D-01, 2.52170620D-01, 6.26811674D-01, GeH - 2 1.50018304D+00, 2.37275115D+00, 3.23070239D+00, 4.18770840D+00, GeH - 3 4.94483592D+00, 5.58670429D+00, 6.09803660D+00, 6.73954692D+00, GeH - 4 7.20231441D+00, 7.52662724D+00, 7.87534578D+00, 8.28811641D+00, GeH - 5 8.67277906D+00, 9.00324181D+00, 9.19144411D+00, 9.36012803D+00, GeH - 6 9.64777291D+00, 9.83868395D+00, 9.99605861D+00, 1.00501411D+01, GeH - 7 1.00923541D+01, 1.01227546D+01, 1.01528783D+01, 1.02339996D+01, GeH - 8 1.02974359D+01, 1.03729022D+01, 1.04676981D+01, 1.06198712D+01, GeH - 9 1.08071272D+01, 1.13423805D+01, 1.15418713D+01, 1.17329332D+01, GeH - A 1.22649835D+01, 1.25722406D+01, 1.28646046D+01, 1.32857060D+01, GeH - B 1.36297531D+01, 1.42841205D+01, 1.46068792D+01, 1.49280876D+01, GeH - C 1.52043431D+01, 1.54637580D+01, 1.58995786D+01, 1.62611907D+01, GeH - D 1.63909250D+01, 1.64734839D+01, 9*0.0D+00/ GeH - DATA TK_AsH/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AsH - 2 1.051199976011, 1.131275146193, 1.226774930416, 1.335550058079, AsH - 3 1.409249829071, 1.482950097052, 1.623499962830, 1.771950032859, AsH - 4 1.928649799640, 2.085275002153, 2.250499920378, 2.411850244793, AsH - 5 2.579250054311, 2.689549659986, 2.792549553804, 3.072425203186, AsH - 6 3.284624922417, 3.444574760105, 3.636624940701, 3.714650096277, AsH - 7 3.789400077767, 3.933049999598, 4.041524700118, 4.142399928819, AsH - 8 4.223350021172, 4.305125282277, 4.344225109106, 4.384150044679, AsH - 9 4.427849845976, 4.466149971488, 4.517074990470, 4.563149904971, AsH - A 4.631949780929, 4.701600155509, 4.780424823404, 4.860499767559, AsH - B 5.020525378786, 5.134950233659, 5.263975122664, 5.392449934645, AsH - C 5.520125433920, 5.712924713693, 5.869300009079, 5.949974821062, AsH - D 6.000000000000, 10*0.0D+00/ AsH - DATA K_AsH/ 61023 - 1 2.62754709D-05, 5.07446711D-02, 1.25793591D-01, 3.16797751D-01, AsH - 2 7.84326074D-01, 1.85591499D+00, 2.92622471D+00, 3.92414458D+00, AsH - 3 4.49233310D+00, 4.98902938D+00, 5.77698645D+00, 6.43682306D+00, AsH - 4 6.99672049D+00, 7.45793208D+00, 7.87053423D+00, 8.22283433D+00, AsH - 5 8.55194326D+00, 8.75376337D+00, 8.93283947D+00, 9.36838761D+00, AsH - 6 9.63954344D+00, 9.81306916D+00, 1.00091676D+01, 1.00929659D+01, AsH - 7 1.01773991D+01, 1.03477992D+01, 1.04793909D+01, 1.06112635D+01, AsH - 8 1.07426422D+01, 1.09284770D+01, 1.10467568D+01, 1.11919116D+01, AsH - 9 1.13798546D+01, 1.15667015D+01, 1.18375901D+01, 1.20932921D+01, AsH - A 1.24727238D+01, 1.28359464D+01, 1.32101749D+01, 1.35479495D+01, AsH - B 1.41092037D+01, 1.44372235D+01, 1.47551441D+01, 1.50332108D+01, AsH - C 1.52835489D+01, 1.56299821D+01, 1.58934314D+01, 1.60253206D+01, AsH - D 1.61060561D+01, 10*0.0D+00/ AsH - DATA TK_SeH/ 61023 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, SeH - 2 1.052099825889, 1.133650199565, 1.230000015578, 1.340500171375, SeH - 3 1.413324918320, 1.488075104419, 1.631825155012, 1.785074837739, SeH - 4 1.941675098094, 2.083750255763, 2.234974679934, 2.386774926654, SeH - 5 2.543799813790, 2.653974896354, 2.758449891493, 2.979899558202, SeH - 6 3.164749991495, 3.349025185369, 3.590525071749, 3.711374813768, SeH - 7 3.845525181757, 3.931325085586, 4.019200302820, 4.096574995747, SeH - 8 4.172499654738, 4.290124920348, 4.341274937377, 4.395125439566, SeH - 9 4.454375028811, 4.508249862835, 4.561675146309, 4.639950327435, SeH - A 4.723975171323, 4.792099607566, 4.857400062393, 5.002499588222, SeH - B 5.111775033908, 5.226925070817, 5.338274789913, 5.453100251642, SeH - C 5.567575111344, 5.680400244470, 5.820024710593, 5.908675077956, SeH - D 6.000000000000, 10*0.0D+00/ SeH - DATA K_SeH/ 61023 - 1 -2.10568621D-05, 5.04641707D-02, 1.25585940D-01, 3.16360206D-01, SeH - 2 7.83260062D-01, 1.85853780D+00, 2.92735836D+00, 3.93421681D+00, SeH - 3 4.49348056D+00, 4.99634772D+00, 5.79979876D+00, 6.47631488D+00, SeH - 4 7.03134103D+00, 7.45042750D+00, 7.83389157D+00, 8.17257124D+00, SeH - 5 8.48843741D+00, 8.69428018D+00, 8.87903488D+00, 9.23548685D+00, SeH - 6 9.49241706D+00, 9.71286457D+00, 9.96164269D+00, 1.00763322D+01, SeH - 7 1.01993039D+01, 1.02759357D+01, 1.03541107D+01, 1.04275801D+01, SeH - 8 1.05164983D+01, 1.07456721D+01, 1.09049338D+01, 1.11215121D+01, SeH - 9 1.14137241D+01, 1.17133222D+01, 1.20229771D+01, 1.24670325D+01, SeH - A 1.29035942D+01, 1.32193108D+01, 1.34901607D+01, 1.39955994D+01, SeH - B 1.43074318D+01, 1.45906928D+01, 1.48332426D+01, 1.50609117D+01, SeH - C 1.52721231D+01, 1.54695556D+01, 1.57037257D+01, 1.58482509D+01, SeH - D 1.59946598D+01, 10*0.0D+00/ SeH - DATA TK_HBr/ 61023 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, HBr - 2 1.055649837937, 1.142699927356, 1.247449930147, 1.365074784735, HBr - 3 1.445325187898, 1.525675114384, 1.677899774105, 1.840025148866, HBr - 4 2.008874992692, 2.163750167007, 2.327350304269, 2.484324777123, HBr - 5 2.644525365928, 2.843174872630, 3.090300092707, 3.274974628733, HBr - 6 3.458475299581, 3.668774813389, 3.799074992512, 3.904824765169, HBr - 7 3.993825087720, 4.081575262004, 4.158050176338, 4.232825027733, HBr - 8 4.271950138910, 4.313149884833, 4.355899737294, 4.395875309846, HBr - 9 4.537150310017, 4.604249660738, 4.676075019073, 4.748125312198, HBr - A 4.819574762312, 4.990199817938, 5.095000271794, 5.208925221486, HBr - B 5.323450074283, 5.442975019955, 5.567150046720, 5.697475223689, HBr - C 5.893350104119, 6.000000000000, 13*0.0D+00/ HBr - DATA K_HBr/ 61023 - 1 -2.58102559D-05, 5.81105002D-02, 1.47105264D-01, 3.70578919D-01, HBr - 2 9.14373840D-01, 2.14787713D+00, 3.36903779D+00, 4.47039495D+00, HBr - 3 5.09223817D+00, 5.63000602D+00, 6.46522114D+00, 7.15868019D+00, HBr - 4 7.73237563D+00, 8.16686026D+00, 8.56024622D+00, 8.89367916D+00, HBr - 5 9.20307663D+00, 9.55548137D+00, 9.94923013D+00, 1.02072469D+01, HBr - 6 1.04314871D+01, 1.06452512D+01, 1.07492953D+01, 1.08132408D+01, HBr - 7 1.08517268D+01, 1.08794991D+01, 1.09049204D+01, 1.09523143D+01, HBr - 8 1.09981275D+01, 1.10703268D+01, 1.11758185D+01, 1.13030112D+01, HBr - 9 1.18998139D+01, 1.22020986D+01, 1.25049250D+01, 1.27787750D+01, HBr - A 1.30203320D+01, 1.34959433D+01, 1.37356755D+01, 1.39665269D+01, HBr - B 1.41775537D+01, 1.43832462D+01, 1.45870062D+01, 1.47941346D+01, HBr - C 1.50980519D+01, 1.52613492D+01, 13*0.0D+00/ HBr - DATA TK_RbH/ 61023 - 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048250137151, RbH - 2 1.123699982026, 1.213500120679, 1.316225090097, 1.454974922236, RbH - 3 1.589375148407, 1.734000115537, 1.880325139374, 1.997649948584, RbH - 4 2.124775034528, 2.239474871456, 2.358424918939, 2.510400177373, RbH - 5 2.705550046576, 2.873500249970, 3.074549884057, 3.207900378717, RbH - 6 3.338349807362, 3.450699942687, 3.536125088820, 3.624100143808, RbH - 7 3.686325205989, 3.755100094903, 3.805025288360, 3.847799911036, RbH - 8 3.886175033907, 3.947600191153, 3.997450409150, 4.052074832662, RbH - 9 4.105949743279, 4.167199600353, 4.226250167525, 4.282450270582, RbH - A 4.332050375954, 4.371100111318, 4.411400149531, 4.446224945824, RbH - B 4.479349662648, 4.550575103656, 4.607100002888, 4.665999790441, RbH - C 4.732550080920, 4.800225150447, 4.933275054454, 5.037725351410, RbH - D 5.149349718328, 5.282000149813, 5.407500261095, 5.590575052757, RbH - E 5.786950254647, 5.914275076904, 5.966574893280, 6.000000000000, RbH - F 3*0.0D+00/ RbH - DATA K_RbH/ 61023 - 1 7.23887831D-06, 1.15354866D-01, 2.89769897D-01, 7.18776046D-01, RbH - 2 1.70916444D+00, 2.70743705D+00, 3.65337892D+00, 4.67295687D+00, RbH - 3 5.44827102D+00, 6.11315723D+00, 6.65679586D+00, 7.02422987D+00, RbH - 4 7.37140631D+00, 7.64992120D+00, 7.91149474D+00, 8.21163244D+00, RbH - 5 8.54384234D+00, 8.78154401D+00, 9.01039301D+00, 9.13167951D+00, RbH - 6 9.22798103D+00, 9.29299693D+00, 9.33308775D+00, 9.37427343D+00, RbH - 7 9.41489518D+00, 9.49090034D+00, 9.58064200D+00, 9.68647337D+00, RbH - 8 9.80362038D+00, 1.00246881D+01, 1.02214149D+01, 1.04418876D+01, RbH - 9 1.06563903D+01, 1.08921628D+01, 1.11120812D+01, 1.13207274D+01, RbH - A 1.15130855D+01, 1.16761251D+01, 1.18589266D+01, 1.20293160D+01, RbH - B 1.22005110D+01, 1.25854691D+01, 1.28916440D+01, 1.31988826D+01, RbH - C 1.35242834D+01, 1.38289685D+01, 1.43547650D+01, 1.47092586D+01, RbH - D 1.50429644D+01, 1.53921826D+01, 1.56864971D+01, 1.60704562D+01, RbH - E 1.64411813D+01, 1.66661063D+01, 1.67558707D+01, 1.68125607D+01, RbH - F 3*0.0D+00/ RbH - DATA TK_SrH/ 61023 - 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048150134921, SrH - 2 1.123424976203, 1.213075116390, 1.315550077771, 1.451724843123, SrH - 3 1.582549967944, 1.724149884737, 1.873474950864, 2.031650083597, SrH - 4 2.206025141259, 2.358149966653, 2.505799971076, 2.786450158857, SrH - 5 2.928925071089, 3.082850390201, 3.298374845418, 3.385800084686, SrH - 6 3.474500273356, 3.553474990215, 3.629625039606, 3.731299834657, SrH - 7 3.836024875048, 3.900524730040, 3.963724878493, 4.045599970393, SrH - 8 4.091874835989, 4.139200170833, 4.195574825620, 4.250449938691, SrH - 9 4.329400023520, 4.363649987396, 4.403699953738, 4.440749729517, SrH - A 4.474925353475, 4.564524670311, 4.619075030330, 4.675000206902, SrH - B 4.744025042587, 4.814049742254, 4.957325436200, 5.059825393533, SrH - C 5.169174890325, 5.299325038165, 5.423274825776, 5.601025218445, SrH - D 5.791624691145, 5.916199753259, 5.967349765985, 6.000000000000, SrH - E 7*0.0D+00/ SrH - DATA K_SrH/ 61023 - 1 2.72188114D-05, 1.06278932D-01, 2.67514080D-01, 6.63266181D-01, SrH - 2 1.57825837D+00, 2.50311943D+00, 3.38133043D+00, 4.31827832D+00, SrH - 3 5.03191464D+00, 5.65376539D+00, 6.18672394D+00, 6.65372161D+00, SrH - 4 7.08799892D+00, 7.41900716D+00, 7.70898039D+00, 8.18467620D+00, SrH - 5 8.38548243D+00, 8.57062162D+00, 8.77793172D+00, 8.84630198D+00, SrH - 6 8.90827915D+00, 8.96108450D+00, 9.01746036D+00, 9.12164266D+00, SrH - 7 9.29527701D+00, 9.44824840D+00, 9.63277799D+00, 9.90810911D+00, SrH - 8 1.00720854D+01, 1.02404069D+01, 1.04387902D+01, 1.06308555D+01, SrH - 9 1.09196492D+01, 1.10568477D+01, 1.12310807D+01, 1.14064248D+01, SrH - A 1.15788169D+01, 1.20567746D+01, 1.23475036D+01, 1.26338710D+01, SrH - B 1.29645896D+01, 1.32722644D+01, 1.38200614D+01, 1.41549150D+01, SrH - C 1.44707569D+01, 1.48032265D+01, 1.50864739D+01, 1.54517757D+01, SrH - D 1.58067521D+01, 1.60248044D+01, 1.61119489D+01, 1.61669588D+01, SrH - E 7*0.0D+00/ SrH - DATA TK_AgH/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, AgH - 2 1.050825038562, 1.130325127955, 1.225149903300, 1.332549986005, AgH - 3 1.405975033655, 1.480100017299, 1.621849922077, 1.772850056733, AgH - 4 1.929499815632, 2.081450239665, 2.243450140655, 2.392199978257, AgH - 5 2.541974633016, 2.646125269789, 2.743750100392, 2.996800276832, AgH - 6 3.301199988129, 3.438049914173, 3.586399808315, 3.654149879810, AgH - 7 3.723149980750, 3.803650008726, 3.890275309992, 3.965550065243, AgH - 8 4.026399924394, 4.079575004273, 4.120174908703, 4.155099750483, AgH - 9 4.250524925129, 4.293424725072, 4.347949949474, 4.395900305522, AgH - A 4.432574896812, 4.469250119514, 4.516175145459, 4.568249980044, AgH - B 4.631549852939, 4.694699747209, 4.769225282788, 4.844225100422, AgH - C 5.001949678813, 5.111725023114, 5.225425308050, 5.361800048100, AgH - D 5.482775022925, 5.647050102196, 5.800425120881, 5.921199881150, AgH - E 5.969450151519, 6.000000000000, 5*0.0D+00/ AgH - DATA K_AgH/ 61023 - 1 -4.26898307D-05, 5.15462178D-02, 1.27074959D-01, 3.20194857D-01, AgH - 2 7.92170719D-01, 1.87568472D+00, 2.95909262D+00, 3.96497923D+00, AgH - 3 4.54338592D+00, 5.05340817D+00, 5.86271388D+00, 6.54314077D+00, AgH - 4 7.10860167D+00, 7.56105985D+00, 7.97079202D+00, 8.30065254D+00, AgH - 5 8.60089044D+00, 8.79479996D+00, 8.96630343D+00, 9.35973134D+00, AgH - 6 9.72054051D+00, 9.84177074D+00, 9.94276633D+00, 9.97694234D+00, AgH - 7 1.00038429D+01, 1.00274167D+01, 1.00512381D+01, 1.00833876D+01, AgH - 8 1.01300751D+01, 1.01962745D+01, 1.02671202D+01, 1.03430226D+01, AgH - 9 1.06138037D+01, 1.07614958D+01, 1.09728397D+01, 1.11837852D+01, AgH - A 1.13616711D+01, 1.15520225D+01, 1.18078472D+01, 1.20974777D+01, AgH - B 1.24428375D+01, 1.27691941D+01, 1.31245668D+01, 1.34489082D+01, AgH - C 1.40342685D+01, 1.43786944D+01, 1.46937383D+01, 1.50286533D+01, AgH - D 1.52960930D+01, 1.56268278D+01, 1.59114638D+01, 1.61239042D+01, AgH - E 1.62065374D+01, 1.62582917D+01, 5*0.0D+00/ AgH - DATA TK_CdH/ 61023 - 1 1.000000000000, 1.007600192483, 1.019374964901, 1.049525165582, CdH - 2 1.127000042675, 1.219074951646, 1.323725023325, 1.466825186681, CdH - 3 1.605300027865, 1.753625085943, 1.905250178854, 2.036750228323, CdH - 4 2.179600221643, 2.316774950255, 2.455299988351, 2.659249981761, CdH - 5 2.885075207699, 3.083625269702, 3.291099785186, 3.508199850516, CdH - 6 3.645175413716, 3.748350269878, 3.834350153573, 3.920949933633, CdH - 7 3.964400030093, 4.002899655960, 4.089300013003, 4.128849878194, CdH - 8 4.168399744606, 4.223249999712, 4.278774945719, 4.386974891809, CdH - 9 4.425800050026, 4.462499627529, 4.516625067964, 4.561950102839, CdH - A 4.615674917366, 4.670799950456, 4.747075324193, 4.824549871450, CdH - B 4.986524970775, 5.102224997198, 5.230549659360, 5.355824709585, CdH - C 5.484324772915, 5.688449843104, 5.849725306993, 5.942700075716, CdH - D 6.000000000000, 10*0.0D+00/ CdH - DATA K_CdH/ 61023 - 1 -1.02238634D-05, 1.12048037D-01, 2.82211463D-01, 6.99551673D-01, CdH - 2 1.66129200D+00, 2.62630985D+00, 3.53288956D+00, 4.51965093D+00, CdH - 3 5.26738258D+00, 5.90580647D+00, 6.43423879D+00, 6.81958234D+00, CdH - 4 7.18280794D+00, 7.49192642D+00, 7.77501242D+00, 8.14992354D+00, CdH - 5 8.50747444D+00, 8.76731174D+00, 8.98709261D+00, 9.16924821D+00, CdH - 6 9.26135758D+00, 9.31811589D+00, 9.35733638D+00, 9.39396530D+00, CdH - 7 9.41552913D+00, 9.44027709D+00, 9.53715745D+00, 9.61134986D+00, CdH - 8 9.70830672D+00, 9.87837781D+00, 1.00852911D+01, 1.05739182D+01, CdH - 9 1.07776183D+01, 1.09822922D+01, 1.12979071D+01, 1.15656550D+01, CdH - A 1.18764953D+01, 1.21802963D+01, 1.25682251D+01, 1.29220893D+01, CdH - B 1.35455466D+01, 1.39137363D+01, 1.42666917D+01, 1.45694294D+01, CdH - C 1.48485935D+01, 1.52470763D+01, 1.55358512D+01, 1.56952006D+01, CdH - D 1.57913993D+01, 10*0.0D+00/ CdH - DATA TK_InH/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, InH - 2 1.052274796699, 1.134075210598, 1.231125047184, 1.341375183910, InH - 3 1.417550006600, 1.494174871412, 1.639949861333, 1.791049996602, InH - 4 1.958475001054, 2.158025199299, 2.364849807125, 2.523274904345, InH - 5 2.674700119531, 2.930925146904, 3.034749882993, 3.151049838845, InH - 6 3.305800170442, 3.436225210766, 3.535649992063, 3.633649936261, InH - 7 3.692200069081, 3.751174794693, 3.810425338768, 3.864049941593, InH - 8 3.970675155560, 4.039400070066, 4.102674935415, 4.171424841486, InH - 9 4.235474759471, 4.290124920348, 4.343800019983, 4.379500014982, InH - A 4.416574708538, 4.472124912693, 4.562300047515, 4.624050149043, InH - B 4.691799975311, 4.769350308844, 4.848375023308, 5.011399991612, InH - C 5.123475260404, 5.249100143834, 5.371625234839, 5.495775037409, InH - D 5.695274754440, 5.850350307324, 5.943050017462, 6.000000000000, InH - E 7*0.0D+00/ InH - DATA K_InH/ 61023 - 1 1.13887613D-05, 5.15761481D-02, 1.28670916D-01, 3.23659366D-01, InH - 2 8.00715047D-01, 1.89265278D+00, 2.97453695D+00, 3.97810247D+00, InH - 3 4.55891700D+00, 5.06742962D+00, 5.86761103D+00, 6.52259122D+00, InH - 4 7.10291083D+00, 7.65987151D+00, 8.13710015D+00, 8.45727878D+00, InH - 5 8.73578485D+00, 9.16017853D+00, 9.32229108D+00, 9.49928201D+00, InH - 6 9.72112765D+00, 9.88594356D+00, 9.98939292D+00, 1.00604071D+01, InH - 7 1.00816120D+01, 1.00841244D+01, 1.00693809D+01, 1.00469178D+01, InH - 8 1.00144671D+01, 1.00351365D+01, 1.00992154D+01, 1.02161420D+01, InH - 9 1.03601391D+01, 1.05063148D+01, 1.06744285D+01, 1.08030051D+01, InH - A 1.09522770D+01, 1.12036607D+01, 1.16530960D+01, 1.19630084D+01, InH - B 1.22869990D+01, 1.26285923D+01, 1.29428010D+01, 1.34951197D+01, InH - C 1.38149036D+01, 1.41305204D+01, 1.44057401D+01, 1.46604762D+01, InH - D 1.50345131D+01, 1.53049665D+01, 1.54608030D+01, 1.55548580D+01, InH - E 7*0.0D+00/ InH - DATA TK_SnH/ 61023 - 1 1.000000000000, 1.007550192046, 1.019199962206, 1.049050154990, SnH - 2 1.125750021972, 1.216350175719, 1.320825178934, 1.457649980314, SnH - 3 1.588175110305, 1.722274847522, 1.866999828051, 2.022575014219, SnH - 4 2.183950183744, 2.364374882572, 2.572225177052, 2.860099663845, SnH - 5 2.956725291627, 3.054750246782, 3.253049699364, 3.344625207829, SnH - 6 3.437150062859, 3.657475241118, 3.813274876166, 3.879675048325, SnH - 7 3.946950092481, 4.014275186358, 4.090100147472, 4.164700012804, SnH - 8 4.269775403220, 4.333825247338, 4.387149862668, 4.428099899812, SnH - 9 4.466399929337, 4.516300123933, 4.571900090048, 4.643075037761, SnH - A 4.715575061159, 4.781850118974, 4.846749960593, 4.992250239450, SnH - B 5.103449793160, 5.218649985442, 5.328600159765, 5.443399946865, SnH - C 5.665374887763, 5.868250179822, 5.948400079595, 6.000000000000, SnH - D 11*0.0D+00/ SnH - DATA K_SnH/ 61023 - 1 -5.87876411D-05, 1.04990513D-01, 2.63996292D-01, 6.54937235D-01, SnH - 2 1.55960925D+00, 2.46771848D+00, 3.33822626D+00, 4.25452086D+00, SnH - 3 4.94969492D+00, 5.52972237D+00, 6.04387390D+00, 6.50348922D+00, SnH - 4 6.90853003D+00, 7.30212789D+00, 7.70481919D+00, 8.22797358D+00, SnH - 5 8.41045841D+00, 8.60270282D+00, 8.99911827D+00, 9.17527227D+00, SnH - 6 9.34369034D+00, 9.69802412D+00, 9.90675333D+00, 9.98630563D+00, SnH - 7 1.00648400D+01, 1.01487342D+01, 1.02650877D+01, 1.04202039D+01, SnH - 8 1.07235292D+01, 1.09596261D+01, 1.11901846D+01, 1.13892233D+01, SnH - 9 1.15903137D+01, 1.18664067D+01, 1.21794573D+01, 1.25679741D+01, SnH - A 1.29346537D+01, 1.32393823D+01, 1.35099611D+01, 1.40291799D+01, SnH - B 1.43608666D+01, 1.46606192D+01, 1.49156797D+01, 1.51581349D+01, SnH - C 1.55802214D+01, 1.59322839D+01, 1.60657265D+01, 1.61503739D+01, SnH - D 11*0.0D+00/ SnH - DATA TK_SbH/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, SbH - 2 1.052574760908, 1.134875231365, 1.232875090843, 1.343575017589, SbH - 3 1.419400062272, 1.495549902843, 1.642599934427, 1.802399790487, SbH - 4 1.966175173133, 2.091524896472, 2.216374920483, 2.336699756801, SbH - 5 2.460699914587, 2.616175011744, 2.860624775807, 3.062624978548, SbH - 6 3.227949887879, 3.365399835145, 3.578425196063, 3.711749753326, SbH - 7 3.864474871424, 3.928850075362, 3.995099906032, 4.065174606210, SbH - 8 4.130350069108, 4.246825298984, 4.311575145936, 4.367000203457, SbH - 9 4.411600191672, 4.452100254641, 4.511749935474, 4.559875384066, SbH - A 4.622825366534, 4.685825294950, 4.761000053586, 4.837149672186, SbH - B 5.000074987647, 5.118175186960, 5.245524991668, 5.372100340868, SbH - C 5.500274972607, 5.697800177245, 5.855924727616, 5.944849717867, SbH - D 6.000000000000, 10*0.0D+00/ SbH - DATA K_SbH/ 61023 - 1 5.37903386D-05, 5.11960742D-02, 1.27455932D-01, 3.20479114D-01, SbH - 2 7.92370158D-01, 1.87257025D+00, 2.94557073D+00, 3.93449312D+00, SbH - 3 4.50221444D+00, 4.99914663D+00, 5.79320363D+00, 6.47092328D+00, SbH - 4 7.02586681D+00, 7.38290922D+00, 7.69524737D+00, 7.96313777D+00, SbH - 5 8.20933654D+00, 8.47884962D+00, 8.82532250D+00, 9.05272373D+00, SbH - 6 9.20784565D+00, 9.32242229D+00, 9.49888103D+00, 9.62444309D+00, SbH - 7 9.78074441D+00, 9.84596300D+00, 9.91164427D+00, 9.98299442D+00, SbH - 8 1.00590184D+01, 1.02545068D+01, 1.04172860D+01, 1.05981128D+01, SbH - 9 1.07741903D+01, 1.09558496D+01, 1.12499721D+01, 1.14972366D+01, SbH - A 1.18163184D+01, 1.21180318D+01, 1.24468691D+01, 1.27443819D+01, SbH - B 1.32776090D+01, 1.35971733D+01, 1.38982170D+01, 1.41658923D+01, SbH - C 1.44145993D+01, 1.47686554D+01, 1.50354538D+01, 1.51811122D+01, SbH - D 1.52702270D+01, 10*0.0D+00/ SbH - DATA TK_TeH/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TeH - 2 1.051924855080, 1.133175187234, 1.229675006080, 1.339300142482, TeH - 3 1.412724906984, 1.487875137874, 1.632375168227, 1.787574900679, TeH - 4 1.945125162431, 2.079175067294, 2.225750258704, 2.368950058141, TeH - 5 2.510100230180, 2.704000099932, 2.930300245069, 3.105124559774, TeH - 6 3.285599982926, 3.447400197078, 3.575149833557, 3.692525128655, TeH - 7 3.820199727682, 3.905849917587, 3.996375179000, 4.076350086603, TeH - 8 4.154149869159, 4.254625052016, 4.306924978983, 4.357899994522, TeH - 9 4.404124878800, 4.446474999283, 4.510275183516, 4.559875384066, TeH - A 4.617025204016, 4.676549936078, 4.753574818713, 4.830450041787, TeH - B 5.009975216927, 5.110424742470, 5.221225062636, 5.332325407141, TeH - C 5.448450070311, 5.667749585972, 5.855299589916, 5.944099842698, TeH - D 6.000000000000, 10*0.0D+00/ TeH - DATA K_TeH/ 61023 - 1 -5.09308052D-05, 4.99012346D-02, 1.23833002D-01, 3.11759098D-01, TeH - 2 7.71773487D-01, 1.82886273D+00, 2.88234525D+00, 3.86384231D+00, TeH - 3 4.41744718D+00, 4.91317600D+00, 5.70449551D+00, 6.37521302D+00, TeH - 4 6.92200690D+00, 7.31173620D+00, 7.68110279D+00, 8.00049112D+00, TeH - 5 8.28600089D+00, 8.64061383D+00, 8.99895427D+00, 9.22866259D+00, TeH - 6 9.42119256D+00, 9.56364697D+00, 9.66594481D+00, 9.75838624D+00, TeH - 7 9.86034967D+00, 9.92994965D+00, 1.00059313D+01, 1.00803367D+01, TeH - 8 1.01713432D+01, 1.03495643D+01, 1.04858420D+01, 1.06561679D+01, TeH - 9 1.08452941D+01, 1.10454771D+01, 1.13815974D+01, 1.16555350D+01, TeH - A 1.19679780D+01, 1.22779232D+01, 1.26461199D+01, 1.29745286D+01, TeH - B 1.36093863D+01, 1.39020932D+01, 1.41876993D+01, 1.44445555D+01, TeH - C 1.46896084D+01, 1.51077918D+01, 1.54355980D+01, 1.55845238D+01, TeH - D 1.56767058D+01, 10*0.0D+00/ TeH - DATA TK_HI/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, HI - 2 1.054324801503, 1.139399861119, 1.241174778081, 1.355475037191, HI - 3 1.435374944349, 1.515574865740, 1.590075169398, 1.669950066675, HI - 4 1.835275062441, 2.002849657752, 2.141875035396, 2.287575365947, HI - 5 2.434225243025, 2.592424753327, 2.709725098965, 2.820224746907, HI - 6 3.059600350478, 3.225125372806, 3.383449905187, 3.493175204374, HI - 7 3.599800337866, 3.851950040779, 3.938524846564, 4.026249893260, HI - 8 4.106449845660, 4.184000209902, 4.226925055344, 4.271625190619, HI - 9 4.321625034860, 4.379725063210, 4.418249707276, 4.454874945553, HI - A 4.534399942452, 4.600925237756, 4.669024873040, 4.744849903621, HI - B 4.822075149304, 4.977225017514, 5.082425451056, 5.199049971612, HI - C 5.316274843342, 5.438449839507, 5.561400183484, 5.693100011011, HI - D 5.892199980042, 6.000000000000, 9*0.0D+00/ HI - DATA K_HI/ 61023 - 1 1.53011463D-05, 5.63342370D-02, 1.41337477D-01, 3.55892001D-01, HI - 2 8.79196571D-01, 2.07135484D+00, 3.25133910D+00, 4.32271485D+00, HI - 3 4.94477078D+00, 5.48426131D+00, 5.92178633D+00, 6.33402879D+00, HI - 4 7.04047106D+00, 7.60855727D+00, 8.00128575D+00, 8.35888914D+00, HI - 5 8.67870475D+00, 8.99157886D+00, 9.20738434D+00, 9.39969544D+00, HI - 6 9.77577807D+00, 9.99690704D+00, 1.01772738D+01, 1.02863885D+01, HI - 7 1.03814109D+01, 1.05562324D+01, 1.05951390D+01, 1.06257555D+01, HI - 8 1.06565420D+01, 1.07127628D+01, 1.07682676D+01, 1.08518458D+01, HI - 9 1.09790145D+01, 1.11694723D+01, 1.13181506D+01, 1.14727425D+01, HI - A 1.18331513D+01, 1.21354469D+01, 1.24265315D+01, 1.27199203D+01, HI - B 1.29845330D+01, 1.34270377D+01, 1.36757609D+01, 1.39185578D+01, HI - C 1.41388941D+01, 1.43520973D+01, 1.45558752D+01, 1.47666812D+01, HI - D 1.50769192D+01, 1.52424050D+01, 9*0.0D+00/ HI - DATA TK_CsH/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CsH - 2 1.054549806722, 1.139824872219, 1.242349804460, 1.357200085566, CsH - 3 1.432449877579, 1.508075177662, 1.653125153483, 1.819575182800, CsH - 4 1.987825122154, 2.108374922652, 2.236950067894, 2.358299940627, CsH - 5 2.471350045188, 2.759400101044, 3.168549758330, 3.276549950491, CsH - 6 3.384800179971, 3.479449629806, 3.629424995642, 3.704974932711, CsH - 7 3.821725053367, 3.972024924992, 4.054050099668, 4.130150102959, CsH - 8 4.184725366844, 4.240249846096, 4.328875109998, 4.364199893993, CsH - 9 4.404824755373, 4.441874968742, 4.479249679059, 4.528025065660, CsH - A 4.581400220739, 4.653624971980, 4.727949878216, 4.806175110045, CsH - B 4.883699938105, 5.079100071399, 5.269200282877, 5.496200128747, CsH - C 5.645900298055, 5.815824768711, 5.926724900185, 6.000000000000, CsH - D 11*0.0D+00/ CsH - DATA K_CsH/ 61023 - 1 3.29660452D-06, 5.11591522D-02, 1.28760701D-01, 3.24821943D-01, CsH - 2 8.02261393D-01, 1.88980283D+00, 2.97362938D+00, 3.95752963D+00, CsH - 3 4.49692982D+00, 4.97067025D+00, 5.72606902D+00, 6.40754701D+00, CsH - 4 6.95685349D+00, 7.28975837D+00, 7.60415469D+00, 7.87080684D+00, CsH - 5 8.09688765D+00, 8.58100117D+00, 9.05565214D+00, 9.14646229D+00, CsH - 6 9.22642483D+00, 9.29081122D+00, 9.39950102D+00, 9.46547403D+00, CsH - 7 9.58018427D+00, 9.73590730D+00, 9.82707603D+00, 9.91698707D+00, CsH - 8 9.98597789D+00, 1.00634949D+01, 1.02213348D+01, 1.03045058D+01, CsH - 9 1.04193747D+01, 1.05427185D+01, 1.06830654D+01, 1.08835007D+01, CsH - A 1.11138976D+01, 1.14252102D+01, 1.17302695D+01, 1.20275533D+01, CsH - B 1.22973169D+01, 1.28818721D+01, 1.33518696D+01, 1.38304262D+01, CsH - C 1.41138320D+01, 1.44151111D+01, 1.46033206D+01, 1.47249056D+01, CsH - D 11*0.0D+00/ CsH - DATA TK_BaH/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BaH - 2 1.050475096943, 1.129450106148, 1.223824865482, 1.330574946366, BaH - 3 1.402500144343, 1.475224898891, 1.614374889376, 1.763374837647, BaH - 4 1.915824978241, 2.054550203021, 2.206400223068, 2.339074966415, BaH - 5 2.470300205858, 2.602324983509, 2.778724937799, 2.908000170940, BaH - 6 3.056250089247, 3.153949911575, 3.246575224500, 3.412400351371, BaH - 7 3.470950092822, 3.528300023173, 3.650399709400, 3.738674981138, BaH - 8 3.831675285022, 3.910649987121, 3.987375180480, 4.084475132496, BaH - 9 4.166199765313, 4.217774784595, 4.268100061198, 4.327300293888, BaH - A 4.389650280241, 4.429400179761, 4.468599979989, 4.518575157508, BaH - B 4.575724949003, 4.635050213320, 4.692525120046, 4.763424997904, BaH - C 4.835849897840, 4.991750136642, 5.090000158125, 5.195249756523, BaH - D 5.320899892595, 5.436450189426, 5.610049680751, 5.797849724299, BaH - E 5.918424739822, 5.968299909623, 6.000000000000, 4*0.0D+00/ BaH - DATA K_BaH/ 61023 - 1 2.61877631D-06, 4.69941876D-02, 1.15980292D-01, 2.91919105D-01, BaH - 2 7.23052748D-01, 1.71476562D+00, 2.71149181D+00, 3.63933682D+00, BaH - 3 4.16771217D+00, 4.63672931D+00, 5.38670037D+00, 6.02632926D+00, BaH - 4 6.55590713D+00, 6.95955034D+00, 7.34048809D+00, 7.63543844D+00, BaH - 5 7.90076258D+00, 8.14476512D+00, 8.43462025D+00, 8.61924730D+00, BaH - 6 8.80194901D+00, 8.90657743D+00, 8.99645951D+00, 9.15277884D+00, BaH - 7 9.21451441D+00, 9.28047438D+00, 9.42977865D+00, 9.53543660D+00, BaH - 8 9.65457362D+00, 9.78150696D+00, 9.93682480D+00, 1.01690916D+01, BaH - 9 1.03796220D+01, 1.05162468D+01, 1.06548493D+01, 1.08329980D+01, BaH - A 1.10523904D+01, 1.12140608D+01, 1.13892222D+01, 1.16287471D+01, BaH - B 1.19119596D+01, 1.22022607D+01, 1.24709992D+01, 1.27798527D+01, BaH - C 1.30681409D+01, 1.36042061D+01, 1.38931827D+01, 1.41703896D+01, BaH - D 1.44672645D+01, 1.47153778D+01, 1.50558428D+01, 1.53941692D+01, BaH - E 1.56002348D+01, 1.56835668D+01, 1.57360386D+01, 4*0.0D+00/ BaH - DATA TK_YbH/ 61023 - 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048225136594, YbH - 2 1.123624980438, 1.213100116642, 1.315450075945, 1.454024897774, YbH - 3 1.587900101573, 1.731050046780, 1.876975034852, 2.001499749138, YbH - 4 2.137924888068, 2.271025280477, 2.404499805144, 2.595675159843, YbH - 5 2.794699999643, 2.957600439316, 3.112875127045, 3.319549770139, YbH - 6 3.493375170500, 3.573625035974, 3.648024933216, 3.706400215510, YbH - 7 3.764125144676, 3.799975182432, 3.836099862584, 3.877549585028, YbH - 8 3.914200100230, 4.003074692974, 4.057974979131, 4.112575190759, YbH - 9 4.173899957319, 4.232625061803, 4.278025072633, 4.330124952204, YbH - A 4.365824941830, 4.407000169711, 4.442800051513, 4.476650103222, YbH - B 4.554175129976, 4.610899858168, 4.669925070018, 4.737575183606, YbH - C 4.806849993798, 4.943050026893, 5.049775155674, 5.174250022223, YbH - D 5.293749808849, 5.417999643802, 5.651424910215, 5.854924537190, YbH - E 5.943624921758, 6.000000000000, 5*0.0D+00/ YbH - DATA K_YbH/ 61023 - 1 1.10515758D-05, 1.07291856D-01, 2.69533355D-01, 6.68399526D-01, YbH - 2 1.59029698D+00, 2.51866139D+00, 3.40091113D+00, 4.35777508D+00, YbH - 3 5.08714810D+00, 5.71288025D+00, 6.23210983D+00, 6.60630257D+00, YbH - 4 6.96297097D+00, 7.27117230D+00, 7.55087061D+00, 7.91125510D+00, YbH - 5 8.23808571D+00, 8.46538972D+00, 8.64748724D+00, 8.84007929D+00, YbH - 6 8.95755988D+00, 8.99717081D+00, 9.03037919D+00, 9.06331563D+00, YbH - 7 9.11550538D+00, 9.16451813D+00, 9.23044374D+00, 9.32796592D+00, YbH - 8 9.43238353D+00, 9.73553042D+00, 9.93993996D+00, 1.01447480D+01, YbH - 9 1.03709108D+01, 1.05835529D+01, 1.07490455D+01, 1.09478275D+01, YbH - A 1.10945188D+01, 1.12781712D+01, 1.14511647D+01, 1.16246089D+01, YbH - B 1.20417350D+01, 1.23470596D+01, 1.26519801D+01, 1.29781739D+01, YbH - C 1.32839559D+01, 1.38067096D+01, 1.41548383D+01, 1.45079708D+01, YbH - D 1.48060827D+01, 1.50844520D+01, 1.55479635D+01, 1.59117182D+01, YbH - E 1.60626832D+01, 1.61568362D+01, 5*0.0D+00/ YbH - DATA TK_PtH/ 61023 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, PtH - 2 1.053249776566, 1.136524976510, 1.236450153657, 1.350349923632, PtH - 3 1.427024842873, 1.505050125252, 1.652975149536, 1.807749913984, PtH - 4 1.956649950065, 2.102250006189, 2.339199993144, 2.455800097471, PtH - 5 2.581775292786, 2.681725016801, 2.782575255160, 2.908400102988, PtH - 6 3.050150156462, 3.240549890332, 3.424800162580, 3.516625065349, PtH - 7 3.613225062064, 3.753674828291, 3.859824693431, 3.950024833434, PtH - 8 4.041199758022, 4.149749666522, 4.227574946753, 4.338574843520, PtH - 9 4.382849775502, 4.427274807587, 4.473800118876, 4.533275144091, PtH - A 4.582900379312, 4.659849887852, 4.739574844517, 4.815049591759, PtH - B 4.890875193716, 5.065124610515, 5.261424996939, 5.495324940698, PtH - C 5.646550187352, 5.816024811802, 5.926724900185, 5.971475014237, PtH - D 6.000000000000, 10*0.0D+00/ PtH - DATA K_PtH/ 61023 - 1 5.74807309D-05, 5.10642450D-02, 1.27739654D-01, 3.21719207D-01, PtH - 2 7.96434909D-01, 1.88939559D+00, 2.99332342D+00, 4.02711812D+00, PtH - 3 4.61302067D+00, 5.13398737D+00, 5.95311558D+00, 6.63006098D+00, PtH - 4 7.15658606D+00, 7.58696171D+00, 8.17080201D+00, 8.42895959D+00, PtH - 5 8.70228426D+00, 8.91965376D+00, 9.13876410D+00, 9.40554585D+00, PtH - 6 9.68577588D+00, 1.00120682D+01, 1.02698465D+01, 1.03797935D+01, PtH - 7 1.04837891D+01, 1.06103709D+01, 1.06786932D+01, 1.07175540D+01, PtH - 8 1.07514733D+01, 1.08143267D+01, 1.08944169D+01, 1.10993031D+01, PtH - 9 1.12252632D+01, 1.13817266D+01, 1.15750442D+01, 1.18529601D+01, PtH - A 1.20973000D+01, 1.24747544D+01, 1.28451881D+01, 1.31685966D+01, PtH - B 1.34657180D+01, 1.40538926D+01, 1.45935229D+01, 1.51237909D+01, PtH - C 1.54244473D+01, 1.57357865D+01, 1.59287110D+01, 1.60048900D+01, PtH - D 1.60529781D+01, 10*0.0D+00/ PtH - DATA TK_AuH/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AuH - 2 1.051824871760, 1.132900180096, 1.229975014848, 1.339325143258, AuH - 3 1.413524922099, 1.488500033328, 1.631600149606, 1.785724854013, AuH - 4 1.942200116514, 2.078525172370, 2.221275038306, 2.365949977054, AuH - 5 2.531325009038, 2.661075082362, 2.786825239579, 3.044925075654, AuH - 6 3.196850096691, 3.331950328682, 3.468624956523, 3.587749676571, AuH - 7 3.675800049228, 3.836299829348, 3.916899656959, 3.999775037787, AuH - 8 4.077500336958, 4.168449755370, 4.248950197922, 4.313249867976, AuH - 9 4.358424909044, 4.406900147451, 4.462499627529, 4.522774972568, AuH - A 4.579624990412, 4.660224910106, 4.745324948185, 4.813974755019, AuH - B 4.880999953375, 5.031500062654, 5.237650159656, 5.460874908081, AuH - C 5.657450252272, 5.813224878256, 5.930225262800, 6.000000000000, AuH - D 11*0.0D+00/ AuH - DATA K_AuH/ 61023 - 1 -4.86374802D-05, 5.27732028D-02, 1.30522114D-01, 3.28677949D-01, AuH - 2 8.13254848D-01, 1.92256757D+00, 3.03153859D+00, 4.05131016D+00, AuH - 3 4.63187659D+00, 5.14362872D+00, 5.95300494D+00, 6.63934225D+00, AuH - 4 7.19719531D+00, 7.60232023D+00, 7.96878578D+00, 8.29659820D+00, AuH - 5 8.63319494D+00, 8.87659343D+00, 9.09845329D+00, 9.50789613D+00, AuH - 6 9.71362117D+00, 9.87380240D+00, 1.00208815D+01, 1.01454936D+01, AuH - 7 1.02375336D+01, 1.03947760D+01, 1.04625019D+01, 1.05260412D+01, AuH - 8 1.05892294D+01, 1.06879252D+01, 1.08195544D+01, 1.09703529D+01, AuH - 9 1.11082714D+01, 1.12898743D+01, 1.15388999D+01, 1.18436880D+01, AuH - A 1.21446818D+01, 1.25636706D+01, 1.29732880D+01, 1.32729862D+01, AuH - B 1.35392334D+01, 1.40535594D+01, 1.46165141D+01, 1.51100152D+01, AuH - C 1.54866953D+01, 1.57620820D+01, 1.59599986D+01, 1.60753113D+01, AuH - D 11*0.0D+00/ AuH - DATA TK_HgH/ 61023 - 1 1.000000000000, 1.007650192919, 1.019499966826, 1.049850172829, HgH - 2 1.127700056617, 1.216075167590, 1.327299864359, 1.454224902924, HgH - 3 1.589925165870, 1.729575012925, 1.875700001497, 2.018825212636, HgH - 4 2.175425109072, 2.320524822557, 2.463249782344, 2.603574778826, HgH - 5 2.878524791869, 3.063774789033, 3.271600195073, 3.395250417097, HgH - 6 3.510450149886, 3.669699999024, 3.762874877769, 3.850275323147, HgH - 7 3.922124726430, 3.991625127769, 4.049450070710, 4.108124959821, HgH - 8 4.153974898045, 4.199474895196, 4.272350075269, 4.324874824327, HgH - 9 4.378299757766, 4.425325128099, 4.550450125148, 4.603199839147, HgH - A 4.660524971077, 4.734649704110, 4.809700349688, 4.974750334091, HgH - B 5.095075259009, 5.225675268511, 5.349550290270, 5.477399983271, HgH - C 5.683650133627, 5.846025103985, 5.941399876756, 6.000000000000, HgH - D 11*0.0D+00/ HgH - DATA K_HgH/ 61023 - 1 -6.36962503D-06, 1.12923501D-01, 2.84351871D-01, 7.04782766D-01, HgH - 2 1.67134651D+00, 2.60065645D+00, 3.56498720D+00, 4.44762527D+00, HgH - 3 5.19833625D+00, 5.81792131D+00, 6.34594176D+00, 6.77727425D+00, HgH - 4 7.17999027D+00, 7.50706419D+00, 7.79714005D+00, 8.05708336D+00, HgH - 5 8.49369949D+00, 8.73063301D+00, 8.94580786D+00, 9.05178542D+00, HgH - 6 9.13702503D+00, 9.23389134D+00, 9.28069898D+00, 9.32086753D+00, HgH - 7 9.35430534D+00, 9.39230051D+00, 9.43723820D+00, 9.51325569D+00, HgH - 8 9.61094154D+00, 9.75211206D+00, 1.00660722D+01, 1.03412893D+01, HgH - 9 1.06509503D+01, 1.09444691D+01, 1.17757989D+01, 1.21198506D+01, HgH - A 1.24741722D+01, 1.28950494D+01, 1.32771674D+01, 1.39799282D+01, HgH - B 1.43973770D+01, 1.47841321D+01, 1.51034676D+01, 1.53973629D+01, HgH - C 1.58183032D+01, 1.61185626D+01, 1.62861558D+01, 1.63866332D+01, HgH - D 11*0.0D+00/ HgH - DATA TK_TlH/ 61023 - 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, TlH - 2 1.053699787005, 1.137824819984, 1.237950101678, 1.350749932895, TlH - 3 1.429774810894, 1.509925225369, 1.664674957194, 1.832399992354, TlH - 4 2.000799866207, 2.125124975114, 2.258174835284, 2.374775044301, TlH - 5 2.497275355234, 2.642875012535, 2.826200060512, 3.003874872693, TlH - 6 3.117025194432, 3.210499943274, 3.411950253575, 3.486925054836, TlH - 7 3.563324851921, 3.662600364009, 3.707800392228, 3.755250070830, TlH - 8 3.815374664184, 3.871875280855, 3.989499863145, 4.065774734126, TlH - 9 4.137499807150, 4.194299814812, 4.251749703617, 4.301249995668, TlH - A 4.345400205302, 4.381699837151, 4.418649788053, 4.468124878029, TlH - B 4.521000291375, 4.569624749436, 4.629099937764, 4.693125017195, TlH - C 4.771500194508, 4.850825242388, 5.022699993916, 5.134500132004, TlH - D 5.254900096547, 5.373400278222, 5.495850053527, 5.694174832659, TlH - E 5.845350215930, 5.941449887313, 6.000000000000, 4*0.0D+00/ TlH - DATA K_TlH/ 61023 - 1 -1.35038148D-05, 5.26408348D-02, 1.31538303D-01, 3.31815403D-01, TlH - 2 8.19553296D-01, 1.93433232D+00, 3.03668684D+00, 4.04574207D+00, TlH - 3 4.63533792D+00, 5.15331128D+00, 5.97360642D+00, 6.66527101D+00, TlH - 4 7.21781394D+00, 7.56182117D+00, 7.88664087D+00, 8.14352599D+00, TlH - 5 8.39174405D+00, 8.66222814D+00, 8.96495214D+00, 9.21428315D+00, TlH - 6 9.34982982D+00, 9.44903567D+00, 9.63187476D+00, 9.69169592D+00, TlH - 7 9.74593238D+00, 9.79325335D+00, 9.79946821D+00, 9.79245261D+00, TlH - 8 9.76410868D+00, 9.72375452D+00, 9.64877856D+00, 9.65024071D+00, TlH - 9 9.70646136D+00, 9.78638425D+00, 9.89401834D+00, 1.00079244D+01, TlH - A 1.01290175D+01, 1.02449864D+01, 1.03794530D+01, 1.05834759D+01, TlH - B 1.08231746D+01, 1.10522211D+01, 1.13303865D+01, 1.16166672D+01, TlH - C 1.19409096D+01, 1.22382590D+01, 1.27893347D+01, 1.30936958D+01, TlH - D 1.33863370D+01, 1.36473249D+01, 1.38958359D+01, 1.42658918D+01, TlH - E 1.45293372D+01, 1.46909322D+01, 1.47876305D+01, 4*0.0D+00/ TlH - DATA TK_PbH/ 61023 - 1 1.000000000000, 1.007525191828, 1.019149961436, 1.048950152760, PbH - 2 1.125450017003, 1.216400177197, 1.320375170031, 1.457899985198, PbH - 3 1.590400174370, 1.731375054793, 1.879925128927, 2.033450109507, PbH - 4 2.198000132420, 2.350425315967, 2.500874845315, 2.696975122077, PbH - 5 2.908925013800, 3.048174798437, 3.183925194620, 3.308550100427, PbH - 6 3.484699709001, 3.596699980227, 3.679900275454, 3.760000224180, PbH - 7 3.831650279674, 3.904074887797, 3.977624950805, 4.048899951366, PbH - 8 4.095300202661, 4.138074930161, 4.247650418129, 4.355549666780, PbH - 9 4.403549980187, 4.449899817814, 4.522300051427, 4.582450438025, PbH - A 4.633599919315, 4.687799961960, 4.760775091970, 4.834600114955, PbH - B 5.002949680367, 5.113924951816, 5.237575172608, 5.357099981720, PbH - C 5.481024749041, 5.685500342775, 5.842924811023, 5.940424670899, PbH - D 6.000000000000, 10*0.0D+00/ PbH - DATA K_PbH/ 61023 - 1 8.13299596D-06, 1.04314262D-01, 2.62376619D-01, 6.51154763D-01, PbH - 2 1.54991646D+00, 2.45749376D+00, 3.31988742D+00, 4.23648585D+00, PbH - 3 4.93740117D+00, 5.53945274D+00, 6.05752737D+00, 6.50344201D+00, PbH - 4 6.91057453D+00, 7.24204427D+00, 7.53866609D+00, 7.88962226D+00, PbH - 5 8.22195709D+00, 8.40935786D+00, 8.56775457D+00, 8.69625412D+00, PbH - 6 8.87339262D+00, 8.99882230D+00, 9.09816188D+00, 9.19419635D+00, PbH - 7 9.27860583D+00, 9.36472530D+00, 9.46026371D+00, 9.57216477D+00, PbH - 8 9.66136582D+00, 9.75774879D+00, 1.00704863D+01, 1.04776999D+01, PbH - 9 1.06986360D+01, 1.09362319D+01, 1.13406137D+01, 1.16858828D+01, PbH - A 1.19725984D+01, 1.22622941D+01, 1.26240709D+01, 1.29559626D+01, PbH - B 1.35984825D+01, 1.39517845D+01, 1.42961875D+01, 1.45913260D+01, PbH - C 1.48677734D+01, 1.52771690D+01, 1.55650870D+01, 1.57351350D+01, PbH - D 1.58366091D+01, 10*0.0D+00/ PbH - DATA TK_BiH/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, BiH - 2 1.051099992691, 1.131075142354, 1.226399924158, 1.334500036967, BiH - 3 1.408849817686, 1.483550109866, 1.627225061109, 1.779950218162, BiH - 4 1.937725018193, 2.092549751849, 2.263850091266, 2.426299988591, BiH - 5 2.584000207855, 2.736925057312, 2.933025007028, 3.305875157491, BiH - 6 3.412350340505, 3.526474934360, 3.648224901676, 3.763349979194, BiH - 7 3.855949753560, 3.948650032440, 4.043549755696, 4.142874993123, BiH - 8 4.234299776466, 4.330450023746, 4.366150014195, 4.404499812679, BiH - 9 4.461724758531, 4.526049852332, 4.584350128969, 4.666499706719, BiH - A 4.751499756483, 4.820274746507, 4.888775081494, 5.042424569612, BiH - B 5.147500049530, 5.257249747698, 5.379625042843, 5.492800257753, BiH - C 5.645175421530, 5.814524667844, 5.926100003368, 5.971250052826, BiH - D 6.000000000000, 10*0.0D+00/ BiH - DATA K_BiH/ 61023 - 1 -1.34263737D-05, 4.95846712D-02, 1.22979351D-01, 3.09413355D-01, BiH - 2 7.65757017D-01, 1.81374304D+00, 2.86105362D+00, 3.83491569D+00, BiH - 3 4.39828028D+00, 4.89268802D+00, 5.68196671D+00, 6.34481435D+00, BiH - 4 6.89492911D+00, 7.34165413D+00, 7.76168053D+00, 8.11031123D+00, BiH - 5 8.41596703D+00, 8.68667971D+00, 8.99428271D+00, 9.42663266D+00, BiH - 6 9.50654261D+00, 9.57035886D+00, 9.61760710D+00, 9.65031565D+00, BiH - 7 9.67717498D+00, 9.71527475D+00, 9.77871653D+00, 9.88837358D+00, BiH - 8 1.00463669D+01, 1.02989952D+01, 1.04234159D+01, 1.05784083D+01, BiH - 9 1.08485395D+01, 1.11920063D+01, 1.15179278D+01, 1.19687712D+01, BiH - A 1.24024495D+01, 1.27229252D+01, 1.30151029D+01, 1.35830587D+01, BiH - B 1.39137172D+01, 1.42200255D+01, 1.45246824D+01, 1.47797063D+01, BiH - C 1.50928495D+01, 1.54116860D+01, 1.56097748D+01, 1.56878461D+01, BiH - D 1.57370175D+01, 10*0.0D+00/ BiH - DATA TK_HeHp/ 61023 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeH+ - 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeH+ - 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeH+ - 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeH+ - 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeH+ - 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeH+ - 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeH+ - 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeH+ - 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeH+ - A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeH+ - B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeH+ - C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeH+ - D 6.000000000000, 10*0.0D+00/ HeH+ - DATA K_HeHp/ 61023 - 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeH+ - 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeH+ - 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeH+ - 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeH+ - 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeH+ - 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeH+ - 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeH+ - 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeH+ - 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeH+ - A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeH+ - B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeH+ - C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeH+ - D 1.44405103D+01, 10*0.0D+00/ HeH+ - DATA TK_BeHp/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeH+ - 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeH+ - 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeH+ - 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeH+ - 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeH+ - 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeH+ - 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeH+ - 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeH+ - 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeH+ - A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeH+ - B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeH+ - C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeH+ - D 11*0.0D+00/ BeH+ - DATA K_BeHp/ 61023 - 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeH+ - 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeH+ - 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeH+ - 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeH+ - 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeH+ - 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeH+ - 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeH+ - 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeH+ - 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeH+ - A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeH+ - B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeH+ - C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeH+ - D 11*0.0D+00/ BeH+ - DATA TK_CHp/ 61023 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CH+ - 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CH+ - 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CH+ - 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CH+ - 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CH+ - 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CH+ - 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CH+ - 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CH+ - 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CH+ - A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CH+ - B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CH+ - C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CH+ - D 5.975800244732, 6.000000000000, 9*0.0D+00/ CH+ - DATA K_CHp/ 61023 - 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CH+ - 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CH+ - 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CH+ - 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CH+ - 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CH+ - 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CH+ - 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CH+ - 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CH+ - 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CH+ - A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CH+ - B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CH+ - C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CH+ - D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CH+ - DATA TK_NHp/ 61023 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NH+ - 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NH+ - 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NH+ - 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NH+ - 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NH+ - 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NH+ - 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NH+ - 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NH+ - 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NH+ - A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NH+ - B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NH+ - C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NH+ - D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NH+ - DATA K_NHp/ 61023 - 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NH+ - 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NH+ - 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NH+ - 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NH+ - 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NH+ - 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NH+ - 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NH+ - 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NH+ - 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NH+ - A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NH+ - B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NH+ - C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NH+ - D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NH+ - DATA TK_OHp/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OH+ - 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OH+ - 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OH+ - 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OH+ - 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OH+ - 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OH+ - 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OH+ - 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OH+ - 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OH+ - A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OH+ - B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OH+ - C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OH+ - D 6.000000000000, 10*0.0D+00/ OH+ - DATA K_OHp/ 61023 - 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OH+ - 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OH+ - 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OH+ - 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OH+ - 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OH+ - 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OH+ - 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OH+ - 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OH+ - 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OH+ - A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OH+ - B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OH+ - C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OH+ - D 1.67412975D+01, 10*0.0D+00/ OH+ - DATA TK_HFp/ 61023 - 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HF+ - 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HF+ - 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HF+ - 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HF+ - 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HF+ - 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HF+ - 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HF+ - 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HF+ - 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HF+ - A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HF+ - B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HF+ - DATA K_HFp/ 61023 - 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HF+ - 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HF+ - 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HF+ - 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HF+ - 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HF+ - 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HF+ - 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HF+ - 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HF+ - 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HF+ - A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HF+ - B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HF+ - DATA TK_NeHp/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeH+ - 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeH+ - 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeH+ - 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeH+ - 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeH+ - 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeH+ - 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeH+ - 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeH+ - 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeH+ - A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeH+ - B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeH+ - C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeH+ - D 6.000000000000, 10*0.0D+00/ NeH+ - DATA K_NeHp/ 61023 - 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeH+ - 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeH+ - 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeH+ - 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeH+ - 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeH+ - 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeH+ - 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeH+ - 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeH+ - 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeH+ - A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeH+ - B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeH+ - C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeH+ - D 1.57753715D+01, 10*0.0D+00/ NeH+ - DATA TK_MgHp/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgH+ - 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgH+ - 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgH+ - 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgH+ - 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgH+ - 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgH+ - 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgH+ - 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgH+ - 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgH+ - A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgH+ - B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgH+ - C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgH+ - D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgH+ - DATA K_MgHp/ 61023 - 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgH+ - 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgH+ - 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgH+ - 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgH+ - 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgH+ - 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgH+ - 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgH+ - 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgH+ - 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgH+ - A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgH+ - B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgH+ - C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgH+ - D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgH+ - DATA TK_AlHp/ 61023 - 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlH+ - 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlH+ - 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlH+ - 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlH+ - 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlH+ - 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlH+ - 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlH+ - 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlH+ - 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlH+ - A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlH+ - B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlH+ - C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlH+ - DATA K_AlHp/ 61023 - 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlH+ - 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlH+ - 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlH+ - 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlH+ - 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlH+ - 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlH+ - 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlH+ - 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlH+ - 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlH+ - A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlH+ - B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlH+ - C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlH+ - DATA TK_SiHp/ 61023 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiH+ - 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiH+ - 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiH+ - 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiH+ - 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiH+ - 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiH+ - 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiH+ - 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiH+ - 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiH+ - A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiH+ - B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiH+ - C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiH+ - D 11*0.0D+00/ SiH+ - DATA K_SiHp/ 61023 - 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiH+ - 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiH+ - 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiH+ - 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiH+ - 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiH+ - 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiH+ - 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiH+ - 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiH+ - 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiH+ - A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiH+ - B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiH+ - C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiH+ - D 11*0.0D+00/ SiH+ - DATA TK_PHp/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PH+ - 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PH+ - 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PH+ - 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PH+ - 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PH+ - 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PH+ - 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PH+ - 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PH+ - 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PH+ - A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PH+ - B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PH+ - C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PH+ - D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PH+ - E 6.000000000000, 6*0.0D+00/ PH+ - DATA K_PHp/ 61023 - 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PH+ - 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PH+ - 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PH+ - 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PH+ - 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PH+ - 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PH+ - 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PH+ - 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PH+ - 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PH+ - A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PH+ - B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PH+ - C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PH+ - D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PH+ - E 1.59553023D+01, 6*0.0D+00/ PH+ - DATA TK_SHp/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SH+ - 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SH+ - 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SH+ - 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SH+ - 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SH+ - 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SH+ - 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SH+ - 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SH+ - 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SH+ - A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SH+ - B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SH+ - C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SH+ - D 5.946249960115, 6.000000000000, 9*0.0D+00/ SH+ - DATA K_SHp/ 61023 - 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SH+ - 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SH+ - 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SH+ - 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SH+ - 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SH+ - 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SH+ - 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SH+ - 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SH+ - 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SH+ - A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SH+ - B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SH+ - C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SH+ - D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SH+ - DATA TK_HClp/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HCl+ - 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HCl+ - 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HCl+ - 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HCl+ - 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HCl+ - 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HCl+ - 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HCl+ - 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HCl+ - 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HCl+ - A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HCl+ - B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HCl+ - C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HCl+ - DATA K_HClp/ 61023 - 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HCl+ - 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HCl+ - 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HCl+ - 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HCl+ - 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HCl+ - 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HCl+ - 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HCl+ - 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HCl+ - 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HCl+ - A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HCl+ - B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HCl+ - C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HCl+ - DATA TK_ZnHp/ 61023 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnH+ - 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnH+ - 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnH+ - 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnH+ - 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnH+ - 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnH+ - 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnH+ - 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnH+ - 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnH+ - A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnH+ - B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnH+ - C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnH+ - D 6.000000000000, 10*0.0D+00/ ZnH+ - DATA K_ZnHp/ 61023 - 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnH+ - 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnH+ - 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnH+ - 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnH+ - 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnH+ - 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnH+ - 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnH+ - 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnH+ - 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnH+ - A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnH+ - B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnH+ - C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnH+ - D 1.65183002D+01, 10*0.0D+00/ ZnH+ - DATA TK_HBrp/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBr+ - 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBr+ - 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBr+ - 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBr+ - 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBr+ - 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBr+ - 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBr+ - 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBr+ - 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBr+ - A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBr+ - B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBr+ - C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBr+ - DATA K_HBrp/ 61023 - 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBr+ - 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBr+ - 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBr+ - 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBr+ - 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBr+ - 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBr+ - 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBr+ - 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBr+ - 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBr+ - A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBr+ - B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBr+ - C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBr+ - DATA TK_CdHp/ 61023 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdH+ - 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdH+ - 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdH+ - 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdH+ - 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdH+ - 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdH+ - 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdH+ - 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdH+ - 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdH+ - A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdH+ - B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdH+ - C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdH+ - D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdH+ - DATA K_CdHp/ 61023 - 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdH+ - 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdH+ - 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdH+ - 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdH+ - 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdH+ - 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdH+ - 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdH+ - 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdH+ - 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdH+ - A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdH+ - B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdH+ - C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdH+ - D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdH+ - DATA TK_HgHp/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgH+ - 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgH+ - 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgH+ - 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgH+ - 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgH+ - 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgH+ - 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgH+ - 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgH+ - 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgH+ - A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgH+ - B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgH+ - C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgH+ - D 6.000000000000, 10*0.0D+00/ HgH+ - DATA K_HgHp/ 61023 - 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgH+ - 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgH+ - 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgH+ - 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgH+ - 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgH+ - 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgH+ - 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgH+ - 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgH+ - 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgH+ - A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgH+ - B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgH+ - C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgH+ - D 1.68488180D+01, 10*0.0D+00/ HgH+ - DATA TK_CHm/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, CH- - 2 1.054249799763, 1.138974850019, 1.241074775836, 1.355475037191, CH- - 3 1.433674903842, 1.511699955834, 1.660499849896, 1.819975191921, CH- - 4 1.987900110105, 2.146300227407, 2.311375199739, 2.472899948632, CH- - 5 2.662625355256, 2.818674925940, 2.974200213372, 3.204924938832, CH- - 6 3.317900034851, 3.426499949288, 3.695974916934, 3.783325125972, CH- - 7 3.875174959482, 3.975800254508, 4.063899766289, 4.139675272450, CH- - 8 4.214825135064, 4.319274827385, 4.366425075427, 4.412550373052, CH- - 9 4.460025045891, 4.521475203702, 4.568274975851, 4.606424851950, CH- - A 4.646950117537, 4.729024693813, 4.802749827573, 4.876499746658, CH- - B 5.036925267099, 5.149124758609, 5.281875123545, 5.402450141207, CH- - C 5.525849814017, 5.718299910477, 5.880200068654, 5.953275209799, CH- - D 6.000000000000, 10*0.0D+00/ CH- - DATA K_CHm/ 61023 - 1 1.00909388D-04, 7.15997236D-02, 1.79687494D-01, 4.52923051D-01, CH- - 2 1.12560991D+00, 2.69033994D+00, 4.31217554D+00, 5.85314405D+00, CH- - 3 6.77027087D+00, 7.59391178D+00, 8.95782080D+00, 1.01863622D+01, CH- - 4 1.12918445D+01, 1.22093073D+01, 1.30748964D+01, 1.38593566D+01, CH- - 5 1.47268548D+01, 1.54095181D+01, 1.60665704D+01, 1.69920499D+01, CH- - 6 1.74189709D+01, 1.78109414D+01, 1.87054696D+01, 1.89730461D+01, CH- - 7 1.92445319D+01, 1.95356748D+01, 1.97934122D+01, 2.00269605D+01, CH- - 8 2.02861003D+01, 2.07517968D+01, 2.10278551D+01, 2.13450226D+01, CH- - 9 2.17154408D+01, 2.22403141D+01, 2.26554361D+01, 2.29939195D+01, CH- - A 2.33478427D+01, 2.40337927D+01, 2.46071287D+01, 2.51391390D+01, CH- - B 2.61686255D+01, 2.68042747D+01, 2.74908214D+01, 2.80700450D+01, CH- - C 2.86326153D+01, 2.94706403D+01, 3.01528282D+01, 3.04563707D+01, CH- - D 3.06493877D+01, 10*0.0D+00/ CH- - DATA TK_OHm/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, OH- - 2 1.054274800343, 1.139524864384, 1.238025088875, 1.353499993599, OH- - 3 1.430824836447, 1.510175199358, 1.586525074183, 1.669325053474, OH- - 4 1.746674932072, 1.830874941935, 1.911674890985, 1.993849866508, OH- - 5 2.152375136817, 2.312849950586, 2.502324619319, 2.695499794116, OH- - 6 2.850400314656, 2.993375165750, 3.243925056328, 3.365324818990, OH- - 7 3.475600283223, 3.683950199210, 3.840825005602, 3.945624818355, OH- - 8 4.039125115094, 4.131949798302, 4.210974877620, 4.250724888963, OH- - 9 4.287700337611, 4.329300039992, 4.372600398600, 4.413375236849, OH- - A 4.453700141208, 4.492925233085, 4.530149762977, 4.598400038848, OH- - B 4.673974983289, 4.747700382450, 4.827225266306, 4.910499955206, OH- - C 5.053349948568, 5.179775263595, 5.305700191443, 5.441499886537, OH- - D 5.564049732859, 5.750924832000, 5.920649975444, 6.000000000000, OH- - E 7*0.0D+00/ OH- - DATA K_OHm/ 61023 - 1 -1.64536964D-05, 7.82853489D-02, 1.96592524D-01, 4.95881838D-01, OH- - 2 1.22900887D+00, 2.92984092D+00, 4.59905643D+00, 6.22952414D+00, OH- - 3 7.16317301D+00, 8.01478365D+00, 8.74960917D+00, 9.46917622D+00, OH- - 4 1.00815787D+01, 1.06948598D+01, 1.12409945D+01, 1.17620470D+01, OH- - 5 1.26915513D+01, 1.35558769D+01, 1.45031040D+01, 1.54081198D+01, OH- - 6 1.61010245D+01, 1.67197500D+01, 1.77539564D+01, 1.82275062D+01, OH- - 7 1.86401265D+01, 1.93736175D+01, 1.98821558D+01, 2.01931034D+01, OH- - 8 2.04490223D+01, 2.06903102D+01, 2.09000577D+01, 2.10154229D+01, OH- - 9 2.11353470D+01, 2.12931875D+01, 2.14939757D+01, 2.17252165D+01, OH- - A 2.19961375D+01, 2.22951972D+01, 2.26029146D+01, 2.31969737D+01, OH- - B 2.38541378D+01, 2.44630300D+01, 2.50709664D+01, 2.56521219D+01, OH- - C 2.65327808D+01, 2.72159124D+01, 2.78331772D+01, 2.84520739D+01, OH- - D 2.89842017D+01, 2.97679764D+01, 3.04640924D+01, 3.07866629D+01, OH- - E 7*0.0D+00/ OH- - DATA TK_SiHm/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, SiH- - 2 1.051549917630, 1.131600152433, 1.233700101910, 1.351449949104, SiH- - 3 1.426999847041, 1.507550164124, 1.586075067404, 1.666524994470, SiH- - 4 1.778300170963, 1.888199814749, 1.991149800302, 2.094175094450, SiH- - 5 2.276024845818, 2.472899948632, 2.685125386593, 2.874625069764, SiH- - 6 3.061100246114, 3.189349676340, 3.305400239517, 3.547224708402, SiH- - 7 3.672499634459, 3.775324690595, 3.856924957741, 3.948625036219, SiH- - 8 4.023124952059, 4.122150331730, 4.185850284900, 4.283275145691, SiH- - 9 4.384050023973, 4.419800020288, 4.456250196608, 4.505300058903, SiH- - A 4.558525092354, 4.613575020575, 4.670400018444, 4.744774916255, SiH- - B 4.820299752102, 4.984524725317, 5.083575280724, 5.202825308899, SiH- - C 5.319624760445, 5.439924577212, 5.553775044653, 5.669499963935, SiH- - D 5.886474980561, 5.954649989731, 6.000000000000, 8*0.0D+00/ SiH- - DATA K_SiHm/ 61023 - 1 -4.03677664D-05, 6.42664262D-02, 1.59262313D-01, 4.02203447D-01, SiH- - 2 9.98878565D-01, 2.37743717D+00, 3.88198318D+00, 5.34051261D+00, SiH- - 3 6.15598551D+00, 6.94537177D+00, 7.65121075D+00, 8.32174926D+00, SiH- - 4 9.18224682D+00, 9.96346498D+00, 1.06480903D+01, 1.12945870D+01, SiH- - 5 1.23542950D+01, 1.34015398D+01, 1.44378897D+01, 1.52970919D+01, SiH- - 6 1.60835544D+01, 1.65887486D+01, 1.70205857D+01, 1.78501494D+01, SiH- - 7 1.82477401D+01, 1.85593269D+01, 1.87988052D+01, 1.90666211D+01, SiH- - 8 1.92968694D+01, 1.96640650D+01, 1.99655262D+01, 2.05376589D+01, SiH- - 9 2.12519615D+01, 2.15335161D+01, 2.18335117D+01, 2.22511711D+01, SiH- - A 2.27103595D+01, 2.31784134D+01, 2.36443046D+01, 2.42196103D+01, SiH- - B 2.47616611D+01, 2.58084429D+01, 2.63692326D+01, 2.69926885D+01, SiH- - C 2.75628840D+01, 2.81203789D+01, 2.86281880D+01, 2.91302899D+01, SiH- - D 3.00463617D+01, 3.03294909D+01, 3.05169113D+01, 8*0.0D+00/ SiH- - DATA TK_HSm/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, HS- - 2 1.051025005202, 1.130750136114, 1.225999917484, 1.334350033047, HS- - 3 1.406399962759, 1.478774982682, 1.615774806503, 1.765049870470, HS- - 4 1.922075125401, 2.080450028812, 2.250374940828, 2.396600181965, HS- - 5 2.546999749245, 2.688974756389, 2.821099925366, 3.105224581909, HS- - 6 3.259975215176, 3.403774949026, 3.609524736724, 3.762974899121, HS- - 7 3.871625229136, 3.962149665437, 4.052724808847, 4.134900217397, HS- - 8 4.213524847428, 4.262874882831, 4.312599977547, 4.360224700317, HS- - 9 4.406099969373, 4.454275045462, 4.517149977554, 4.562799964702, HS- - A 4.601275175607, 4.641225131427, 4.723049973312, 4.798799931236, HS- - B 4.873275304321, 5.048299831182, 5.147924973443, 5.255200085603, HS- - C 5.378824873641, 5.492600292926, 5.644950440639, 5.813649809468, HS- - D 5.925775057022, 5.971125074264, 6.000000000000, 8*0.0D+00/ HS- - DATA K_HSm/ 61023 - 1 -8.25434095D-05, 7.30345193D-02, 1.80732986D-01, 4.56176430D-01, HS- - 2 1.13192723D+00, 2.69805273D+00, 4.29680548D+00, 5.82578412D+00, HS- - 3 6.70476622D+00, 7.49668945D+00, 8.79406571D+00, 9.97873613D+00, HS- - 4 1.10416199D+01, 1.19819374D+01, 1.28946790D+01, 1.36306342D+01, HS- - 5 1.43573590D+01, 1.50220399D+01, 1.56232913D+01, 1.68497989D+01, HS- - 6 1.74706234D+01, 1.80154573D+01, 1.87469672D+01, 1.92581025D+01, HS- - 7 1.95989259D+01, 1.98693954D+01, 2.01342650D+01, 2.03834639D+01, HS- - 8 2.06548362D+01, 2.08595019D+01, 2.11072618D+01, 2.13930874D+01, HS- - 9 2.17162175D+01, 2.21007709D+01, 2.26505989D+01, 2.30654652D+01, HS- - A 2.34157234D+01, 2.37744827D+01, 2.44807908D+01, 2.50925855D+01, HS- - B 2.56535878D+01, 2.68318672D+01, 2.74305594D+01, 2.80301208D+01, HS- - C 2.86753532D+01, 2.92357629D+01, 2.99488936D+01, 3.07028547D+01, HS- - D 3.11891880D+01, 3.13833039D+01, 3.15062301D+01, 8*0.0D+00/ HS- - DATA TK_CN/ 61023 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021875007743, CN - 2 1.055899845927, 1.143149938635, 1.245849897074, 1.368849858007, CN - 3 1.521825020413, 1.686774967158, 1.852624942033, 2.023549852216, CN - 4 2.175700064895, 2.335724911799, 2.488600001503, 2.638975121680, CN - 5 2.820574818290, 3.054100111429, 3.412175302473, 3.516850028930, CN - 6 3.629700056093, 3.785825021348, 3.908650073603, 4.018975255073, CN - 7 4.091049980763, 4.164475049958, 4.238275070606, 4.286100076093, CN - 8 4.334125195789, 4.379900100721, 4.425400115772, 4.468074867296, CN - 9 4.508975014847, 4.581850313862, 4.664650015928, 4.748500250212, CN - A 4.821324981472, 4.894725408563, 5.056750005252, 5.166799660560, CN - B 5.288175270876, 5.399349726143, 5.513975127665, 5.704749971308, CN - C 5.855924727616, 5.945174730311, 6.000000000000, 12*0.0D+00/ CN - DATA K_CN/ 61023 - 1 -4.35168054D-05, 6.09513054D-02, 1.53690779D-01, 3.88212218D-01, CN - 2 9.60261826D-01, 2.26807906D+00, 3.55886330D+00, 4.82212134D+00, CN - 3 6.06082554D+00, 7.08712459D+00, 7.88393348D+00, 8.53015682D+00, CN - 4 8.99987466D+00, 9.41852602D+00, 9.76729481D+00, 1.00754552D+01, CN - 5 1.04118250D+01, 1.07879532D+01, 1.12275724D+01, 1.13243052D+01, CN - 6 1.14133561D+01, 1.15183402D+01, 1.15978984D+01, 1.16727664D+01, CN - 7 1.17221783D+01, 1.17737705D+01, 1.18385031D+01, 1.19005001D+01, CN - 8 1.19911136D+01, 1.21120316D+01, 1.22681797D+01, 1.24437960D+01, CN - 9 1.26319212D+01, 1.29917419D+01, 1.34019152D+01, 1.37913082D+01, CN - A 1.41002227D+01, 1.43834197D+01, 1.49198159D+01, 1.52277206D+01, CN - B 1.55277658D+01, 1.57749572D+01, 1.60091189D+01, 1.63659597D+01, CN - C 1.66289576D+01, 1.67786103D+01, 1.68689447D+01, 12*0.0D+00/ CN - DATA TK_CO/ 61023 - 1 1.000000000000, 1.003550070088, 1.009100205577, 1.023250044358, CO - 2 1.059424939712, 1.152300153203, 1.262399835279, 1.391099887759, CO - 3 1.471849829556, 1.553424793174, 1.643324950437, 1.739149921332, CO - 4 1.821450226305, 1.910924864206, 1.995349902342, 2.081675287107, CO - 5 2.234524755494, 2.399574678606, 2.547349694821, 2.695024688502, CO - 6 2.850625275378, 3.068000034933, 3.254775055600, 3.438849779305, CO - 7 3.626249776434, 3.777450158095, 3.904299851009, 4.017149997292, CO - 8 4.101275176415, 4.139400213619, 4.177549789733, 4.214174991246, CO - 9 4.248125337669, 4.323100113172, 4.357625039296, 4.393225081612, CO - A 4.430650197645, 4.464850133114, 4.542349552895, 4.611424972483, CO - B 4.689349701389, 4.762349823286, 4.845450186189, 4.930225283852, CO - C 5.099225207454, 5.295524997221, 5.529124875607, 5.822400193443, CO - D 5.929525199251, 6.000000000000, 9*0.0D+00/ CO - DATA K_CO/ 61023 - 1 -1.38074308D-04, 6.76218783D-02, 1.72601233D-01, 4.35110677D-01, CO - 2 1.07407600D+00, 2.52441013D+00, 3.94646388D+00, 5.28640833D+00, CO - 3 5.98500861D+00, 6.59943003D+00, 7.18700295D+00, 7.72772476D+00, CO - 4 8.13447214D+00, 8.52768787D+00, 8.86054301D+00, 9.16953624D+00, CO - 5 9.65448086D+00, 1.01081854D+01, 1.04666739D+01, 1.07892938D+01, CO - 6 1.10962667D+01, 1.14689322D+01, 1.17344043D+01, 1.19503007D+01, CO - 7 1.21360086D+01, 1.22731910D+01, 1.23852918D+01, 1.24796158D+01, CO - 8 1.25370480D+01, 1.25562014D+01, 1.25704226D+01, 1.25805290D+01, CO - 9 1.25893592D+01, 1.26283911D+01, 1.26674117D+01, 1.27285776D+01, CO - A 1.28185310D+01, 1.29232630D+01, 1.32224737D+01, 1.35268501D+01, CO - B 1.38733311D+01, 1.41813481D+01, 1.45036421D+01, 1.48003569D+01, CO - C 1.53074653D+01, 1.57905349D+01, 1.62711375D+01, 1.67944189D+01, CO - D 1.69729490D+01, 1.70880208D+01, 9*0.0D+00/ CO - DATA TK_CF/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CF - 2 1.054549806722, 1.139674868302, 1.239574824259, 1.358950119179, CF - 3 1.504950123316, 1.662724925522, 1.825974837580, 1.994799890332, CF - 4 2.115574878811, 2.246450186644, 2.356374833867, 2.472349892170, CF - 5 2.621550209726, 2.788775177398, 2.994949903668, 3.230999744816, CF - 6 3.435125386655, 3.556675028204, 3.685950270555, 3.801299968950, CF - 7 3.941875002736, 4.028674956564, 4.118000206347, 4.202150267890, CF - 8 4.285274901674, 4.336649766979, 4.390850211121, 4.442100016587, CF - 9 4.493850076445, 4.549300055093, 4.603149847643, 4.654699783251, CF - A 4.726400146954, 4.803900075374, 4.873250308652, 4.940399660316, CF - B 5.106574874670, 5.282125176081, 5.503874873582, 5.655449820273, CF - C 5.825874990256, 5.930350242459, 5.972874918654, 6.000000000000, CF - D 11*0.0D+00/ CF - DATA K_CF/ 61023 - 1 -3.56314295D-05, 5.69683130D-02, 1.43492115D-01, 3.62373681D-01, CF - 2 8.97167689D-01, 2.12436640D+00, 3.33951490D+00, 4.53523031D+00, CF - 3 5.70133115D+00, 6.68311620D+00, 7.47463147D+00, 8.12133596D+00, CF - 4 8.50741383D+00, 8.87498483D+00, 9.15418217D+00, 9.42691145D+00, CF - 5 9.74987645D+00, 1.00738468D+01, 1.04119048D+01, 1.07163861D+01, CF - 6 1.09203685D+01, 1.10225198D+01, 1.11197317D+01, 1.11972509D+01, CF - 7 1.12762068D+01, 1.13137074D+01, 1.13450201D+01, 1.13799755D+01, CF - 8 1.14483206D+01, 1.15248921D+01, 1.16460510D+01, 1.18056766D+01, CF - 9 1.20148281D+01, 1.22884848D+01, 1.25889778D+01, 1.28907679D+01, CF - A 1.33068144D+01, 1.37295088D+01, 1.40760325D+01, 1.43824984D+01, CF - B 1.50320405D+01, 1.55858172D+01, 1.61524388D+01, 1.64826070D+01, CF - C 1.68173759D+01, 1.70089759D+01, 1.70846717D+01, 1.71323538D+01, CF - D 11*0.0D+00/ CF - DATA TK_SiC/ 61023 - 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022300015272, SiC - 2 1.056999881087, 1.146525019356, 1.245974899658, 1.367299827334, SiC - 3 1.468325061822, 1.571525195335, 1.680424845788, 1.795725086985, SiC - 4 1.971799843426, 2.155399834195, 2.414774994770, 2.719325137006, SiC - 5 3.042274602361, 3.165099931982, 3.288625192882, 3.471824946428, SiC - 6 3.762349823286, 3.851200167212, 3.940974810667, 4.021225269507, SiC - 7 4.099200220537, 4.143200063774, 4.189724631235, 4.240074808850, SiC - 8 4.294399937623, 4.367250259122, 4.455174962801, 4.525174669722, SiC - 9 4.603424800917, 4.687824957757, 4.773624837561, 4.949224941294, SiC - A 5.069749734183, 5.201900231515, 5.334825073299, 5.469550161383, SiC - B 5.680075300316, 5.843474933734, 5.940449676178, 6.000000000000, SiC - C 15*0.0D+00/ SiC - DATA K_SiC/ 61023 - 1 -6.48840532D-05, 5.45598438D-02, 1.38381468D-01, 3.49253900D-01, SiC - 2 8.64323849D-01, 2.04989983D+00, 3.16252162D+00, 4.29074769D+00, SiC - 3 5.08214055D+00, 5.78471888D+00, 6.43521566D+00, 7.04240091D+00, SiC - 4 7.84184041D+00, 8.54571035D+00, 9.35773807D+00, 1.00815056D+01, SiC - 5 1.06179141D+01, 1.07716362D+01, 1.09031207D+01, 1.10606365D+01, SiC - 6 1.12546644D+01, 1.13120280D+01, 1.13757017D+01, 1.14489492D+01, SiC - 7 1.15603586D+01, 1.16545681D+01, 1.17863961D+01, 1.19682972D+01, SiC - 8 1.22067182D+01, 1.25811646D+01, 1.30807252D+01, 1.34821707D+01, SiC - 9 1.39079194D+01, 1.43257311D+01, 1.47036490D+01, 1.53486427D+01, SiC - A 1.57134774D+01, 1.60610784D+01, 1.63700372D+01, 1.66530034D+01, SiC - B 1.70534723D+01, 1.73408375D+01, 1.75047499D+01, 1.76035090D+01, SiC - C 15*0.0D+00/ SiC - DATA TK_CP/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CP - 2 1.054324801503, 1.139074852631, 1.238549999247, 1.358000102668, CP - 3 1.505725135606, 1.666349990798, 1.830274922098, 1.997449944304, CP - 4 2.143075055596, 2.290624844580, 2.440674725327, 2.570574823885, CP - 5 2.818075027792, 3.057599902073, 3.191549901333, 3.324574868249, CP - 6 3.405324811382, 3.487125096160, 3.676874861443, 3.753174721627, CP - 7 3.834025207667, 3.920974929225, 4.007449703389, 4.083350315283, CP - 8 4.157650244123, 4.205199968620, 4.252999681884, 4.299150016072, CP - 9 4.344550177258, 4.388800092113, 4.431725013534, 4.505225070948, CP - A 4.588474825880, 4.672824732407, 4.750549912146, 4.826300068117, CP - B 5.018175061519, 5.214400012461, 5.470125230993, 5.635150210880, CP - C 5.818549951480, 5.927074842403, 5.971649984224, 6.000000000000, CP - D 11*0.0D+00/ CP - DATA K_CP/ 61023 - 1 1.06242097D-04, 5.83385284D-02, 1.46287781D-01, 3.68594446D-01, CP - 2 9.12833664D-01, 2.16074418D+00, 3.39627418D+00, 4.61690331D+00, CP - 3 5.81706239D+00, 6.82839427D+00, 7.62913560D+00, 8.27336421D+00, CP - 4 8.73327211D+00, 9.13038832D+00, 9.48235987D+00, 9.75424084D+00, CP - 5 1.01981575D+01, 1.05375681D+01, 1.06907861D+01, 1.08161350D+01, CP - 6 1.08778238D+01, 1.09293542D+01, 1.10234112D+01, 1.10617584D+01, CP - 7 1.11078141D+01, 1.11637833D+01, 1.12245939D+01, 1.12851854D+01, CP - 8 1.13658725D+01, 1.14423185D+01, 1.15505543D+01, 1.16922487D+01, CP - 9 1.18690858D+01, 1.20731500D+01, 1.22934205D+01, 1.26968714D+01, CP - A 1.31557842D+01, 1.35943645D+01, 1.39655770D+01, 1.42961658D+01, CP - B 1.50115394D+01, 1.56004553D+01, 1.62192336D+01, 1.65591118D+01, CP - C 1.69019357D+01, 1.70927587D+01, 1.71691739D+01, 1.72172624D+01, CP - D 11*0.0D+00/ CP - DATA TK_CS/ 61023 - 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, CS - 2 1.057974907591, 1.148450062567, 1.255550129392, 1.381850159020, CS - 3 1.533649830426, 1.696400218645, 1.867999847544, 2.048349833266, CS - 4 2.169174891611, 2.302374804257, 2.415124934386, 2.526274885808, CS - 5 2.818249998085, 2.949674864313, 3.096899953532, 3.326000022938, CS - 6 3.525524724083, 3.633549915863, 3.741100010149, 3.835674933211, CS - 7 3.954475016253, 4.028000069244, 4.067750062952, 4.105624676732, CS - 8 4.163400227469, 4.220500173583, 4.281049966493, 4.336824737445, CS - 9 4.388650058914, 4.468975060484, 4.541824648718, 4.612425190225, CS - A 4.685250391948, 4.780199776735, 4.877399591380, 5.071800078827, CS - B 5.286350138398, 5.508399883362, 5.660224898589, 5.829225056323, CS - C 5.931325083797, 6.000000000000, 13*0.0D+00/ CS - DATA K_CS/ 61023 - 1 -6.17515552D-05, 6.45614794D-02, 1.64103566D-01, 4.13746220D-01, CS - 2 1.02258825D+00, 2.40721549D+00, 3.77082917D+00, 5.07462801D+00, CS - 3 6.30626562D+00, 7.32240843D+00, 8.14696887D+00, 8.82321542D+00, CS - 4 9.20111500D+00, 9.57081489D+00, 9.85678882D+00, 1.01202142D+01, CS - 5 1.07278538D+01, 1.09560131D+01, 1.11765294D+01, 1.14541563D+01, CS - 6 1.16495552D+01, 1.17463730D+01, 1.18381897D+01, 1.19071676D+01, CS - 7 1.19437899D+01, 1.19167164D+01, 1.18856587D+01, 1.18491723D+01, CS - 8 1.17929322D+01, 1.17587546D+01, 1.17760609D+01, 1.18617998D+01, CS - 9 1.20053044D+01, 1.23225301D+01, 1.26628273D+01, 1.30022866D+01, CS - A 1.33412080D+01, 1.37511507D+01, 1.41286824D+01, 1.47668275D+01, CS - B 1.53312233D+01, 1.58137280D+01, 1.61058715D+01, 1.64079467D+01, CS - C 1.65821432D+01, 1.66966692D+01, 13*0.0D+00/ CS - DATA TK_CCl/ 61023 - 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, CCl - 2 1.052474763338, 1.134375218385, 1.229650005349, 1.345149780763, CCl - 3 1.488749991510, 1.646975013541, 1.806199871695, 1.951799836058, CCl - 4 2.066549923229, 2.212449611807, 2.375074995082, 2.480199568422, CCl - 5 2.593474948609, 2.692400095508, 2.784324960419, 3.035374919371, CCl - 6 3.211349808916, 3.409849856866, 3.635425140775, 3.879274961116, CCl - 7 3.967774773557, 4.055200273900, 4.131074946399, 4.170724963090, CCl - 8 4.205074941928, 4.294750013924, 4.335499961056, 4.376599730421, CCl - 9 4.417549565916, 4.456775310793, 4.492075212998, 4.527575142189, CCl - A 4.569274808136, 4.608674890170, 4.686675151563, 4.762224844610, CCl - B 4.837099680865, 5.022000115257, 5.129450004535, 5.237925112167, CCl - C 5.366074996452, 5.480899722071, 5.635200202111, 5.806500058290, CCl - D 5.923174800481, 5.970100250058, 6.000000000000, 8*0.0D+00/ CCl - DATA K_CCl/ 61023 - 1 9.36274801D-05, 5.66954393D-02, 1.40711456D-01, 3.54314082D-01, CCl - 2 8.78472820D-01, 2.08522847D+00, 3.27671777D+00, 4.47298402D+00, CCl - 3 5.66219406D+00, 6.68069499D+00, 7.47610437D+00, 8.05435789D+00, CCl - 4 8.43323115D+00, 8.83800688D+00, 9.21319236D+00, 9.42795805D+00, CCl - 5 9.64523404D+00, 9.82687416D+00, 9.98946587D+00, 1.03928362D+01, CCl - 6 1.06280496D+01, 1.08430835D+01, 1.10368178D+01, 1.12089348D+01, CCl - 7 1.12648017D+01, 1.13197081D+01, 1.13747954D+01, 1.14124447D+01, CCl - 8 1.14549495D+01, 1.16474303D+01, 1.17931962D+01, 1.19834133D+01, CCl - 9 1.22115066D+01, 1.24564872D+01, 1.26900330D+01, 1.29299270D+01, CCl - A 1.32106390D+01, 1.34695060D+01, 1.39524700D+01, 1.43764623D+01, CCl - B 1.47541938D+01, 1.55308234D+01, 1.59007895D+01, 1.62286400D+01, CCl - C 1.65700350D+01, 1.68434490D+01, 1.71750103D+01, 1.75085337D+01, CCl - D 1.77208786D+01, 1.78036760D+01, 1.78557618D+01, 8*0.0D+00/ CCl - DATA TK_CSe/ 61023 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, CSe - 2 1.057249889077, 1.146575020483, 1.252325062462, 1.377100051677, CSe - 3 1.526950144369, 1.689750062792, 1.856725047653, 2.027900092912, CSe - 4 2.167249594614, 2.312774963849, 2.443174987676, 2.570374781077, CSe - 5 2.758699946638, 3.031650093964, 3.276825008325, 3.440574711204, CSe - 6 3.551749908163, 3.662125302706, 3.770175434782, 3.895700341749, CSe - 7 3.972024924992, 4.053024874693, 4.130150102959, 4.203100243097, CSe - 8 4.243675129072, 4.285174880532, 4.326875203363, 4.366475086560, CSe - 9 4.449124947190, 4.520075462108, 4.598400038848, 4.675500119539, CSe - A 4.762099865934, 4.850050373058, 5.027625124676, 5.240774927883, CSe - B 5.372075335287, 5.490374845593, 5.641100161202, 5.805150282206, CSe - C 5.922924747811, 6.000000000000, 13*0.0D+00/ CSe - DATA K_CSe/ 61023 - 1 1.15538043D-04, 6.39652087D-02, 1.61662816D-01, 4.07043279D-01, CSe - 2 1.00583352D+00, 2.36980655D+00, 3.71644898D+00, 5.00809846D+00, CSe - 3 6.23097372D+00, 7.25489580D+00, 8.06533203D+00, 8.71749071D+00, CSe - 4 9.15342477D+00, 9.54324074D+00, 9.84945889D+00, 1.01158634D+01, CSe - 5 1.04582255D+01, 1.08648853D+01, 1.11697718D+01, 1.13493863D+01, CSe - 6 1.14632922D+01, 1.15721227D+01, 1.16733593D+01, 1.17751601D+01, CSe - 7 1.18224597D+01, 1.18600447D+01, 1.18946342D+01, 1.19513749D+01, CSe - 8 1.20063752D+01, 1.20880991D+01, 1.22001525D+01, 1.23344125D+01, CSe - 9 1.26839080D+01, 1.30232533D+01, 1.34002945D+01, 1.37517319D+01, CSe - A 1.41127109D+01, 1.44417698D+01, 1.50067314D+01, 1.55553802D+01, CSe - B 1.58455734D+01, 1.60853633D+01, 1.63691740D+01, 1.66584622D+01, CSe - C 1.68572582D+01, 1.69843553D+01, 13*0.0D+00/ CSe - DATA TK_CBr/ 61023 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, CBr - 2 1.053199775406, 1.136250023053, 1.233150094532, 1.349399902010, CBr - 3 1.491124801635, 1.646225003625, 1.806849891228, 1.969149937819, CBr - 4 2.084150190068, 2.206750299424, 2.313649809125, 2.423574905854, CBr - 5 2.541824657649, 2.713049740833, 2.858674877307, 3.010000223148, CBr - 6 3.184425305633, 3.355024533569, 3.620399985170, 3.846425029901, CBr - 7 3.934525334408, 4.021075294374, 4.094200083336, 4.132099772914, CBr - 8 4.166349740569, 4.263625043762, 4.306325080081, 4.350000370196, CBr - 9 4.391900030046, 4.431849992126, 4.468049861930, 4.504349971873, CBr - A 4.546149903898, 4.586124839509, 4.666299740208, 4.740849951642, CBr - B 4.812824950739, 4.989949784924, 5.113575010421, 5.237425169709, CBr - C 5.355874720257, 5.477999878576, 5.682299917988, 5.844025056444, CBr - D 5.940724734240, 6.000000000000, 9*0.0D+00/ CBr - DATA K_CBr/ 61023 - 1 -4.97172198D-05, 5.44108896D-02, 1.35871820D-01, 3.43056283D-01, CBr - 2 8.50012737D-01, 2.01768615D+00, 3.17354973D+00, 4.32287043D+00, CBr - 3 5.44864602D+00, 6.41532742D+00, 7.19914409D+00, 7.82816145D+00, CBr - 4 8.20095441D+00, 8.54846158D+00, 8.81858047D+00, 9.07069797D+00, CBr - 5 9.31704523D+00, 9.63165964D+00, 9.86146552D+00, 1.00667520D+01, CBr - 6 1.02700081D+01, 1.04463452D+01, 1.06989525D+01, 1.09072090D+01, CBr - 7 1.09879595D+01, 1.10681572D+01, 1.11409632D+01, 1.11845318D+01, CBr - 8 1.12310605D+01, 1.14396300D+01, 1.15880045D+01, 1.17832269D+01, CBr - 9 1.20076644D+01, 1.22465286D+01, 1.24752788D+01, 1.27091423D+01, CBr - A 1.29768001D+01, 1.32259376D+01, 1.36939846D+01, 1.40854280D+01, CBr - B 1.44239249D+01, 1.51171924D+01, 1.55103175D+01, 1.58507154D+01, CBr - C 1.61390693D+01, 1.64080347D+01, 1.68127481D+01, 1.71058209D+01, CBr - D 1.72731215D+01, 1.73733972D+01, 9*0.0D+00/ CBr - DATA TK_RhC/ 61023 - 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022500018815, RhC - 2 1.057549898176, 1.147350037941, 1.254125102472, 1.380250107068, RhC - 3 1.533174819460, 1.697100235708, 1.859625126080, 2.033875038851, RhC - 4 2.199699841232, 2.362000073447, 2.502649622747, 2.648749821887, RhC - 5 2.892174993381, 3.022050129096, 3.174225031981, 3.321725065748, RhC - 6 3.472999943461, 3.664749983757, 3.758649946382, 3.855774716912, RhC - 7 3.932724925827, 4.009800195218, 4.079674988240, 4.146600183928, RhC - 8 4.261175020853, 4.314149716261, 4.365749925131, 4.416499720920, RhC - 9 4.478774757010, 4.538850168368, 4.627349615763, 4.715150136884, RhC - A 4.798374840403, 4.881699825569, 5.066474902202, 5.262374833181, RhC - B 5.467224795382, 5.634950226082, 5.825925000563, 5.929900278327, RhC - C 6.000000000000, 14*0.0D+00/ RhC - DATA K_RhC/ 61023 - 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10681919D-01, RhC - 2 1.01569314D+00, 2.39224516D+00, 3.75514068D+00, 5.06087288D+00, RhC - 3 6.30412290D+00, 7.32763259D+00, 8.11281455D+00, 8.77468777D+00, RhC - 4 9.28363395D+00, 9.70217187D+00, 1.00178145D+01, 1.03082358D+01, RhC - 5 1.07260885D+01, 1.09274044D+01, 1.11543231D+01, 1.13676883D+01, RhC - 6 1.15752216D+01, 1.18070547D+01, 1.19038228D+01, 1.19927682D+01, RhC - 7 1.20576914D+01, 1.21219522D+01, 1.21845617D+01, 1.22548654D+01, RhC - 8 1.24281359D+01, 1.25462758D+01, 1.26903034D+01, 1.28576337D+01, RhC - 9 1.30876388D+01, 1.33218796D+01, 1.36663790D+01, 1.39914353D+01, RhC - A 1.42782496D+01, 1.45441719D+01, 1.50661212D+01, 1.55374079D+01, RhC - B 1.59646516D+01, 1.62796999D+01, 1.66130987D+01, 1.67867670D+01, RhC - C 1.69015506D+01, 14*0.0D+00/ RhC - DATA TK_IrC/ 61023 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, IrC - 2 1.057249889077, 1.146550019919, 1.252775071837, 1.377850065467, IrC - 3 1.528425185090, 1.689225044237, 1.847224847649, 2.024449702674, IrC - 4 2.209250177410, 2.383049819485, 2.532500270553, 2.711599778368, IrC - 5 2.859974646949, 2.998750212594, 3.176649906680, 3.317225042288, IrC - 6 3.468774988731, 3.600050372565, 3.731199813388, 3.840575047705, IrC - 7 3.909499929178, 3.978099871105, 4.054050099668, 4.126674716756, IrC - 8 4.184650350608, 4.250849866360, 4.305625198029, 4.359949660750, IrC - 9 4.413525212085, 4.480499662707, 4.541324739979, 4.634600135135, IrC - A 4.724500283708, 4.874775044437, 5.067225064250, 5.414250096329, IrC - B 5.649224736457, 5.826675155165, 5.934300264212, 6.000000000000, IrC - C 15*0.0D+00/ IrC - DATA K_IrC/ 61023 - 1 7.24630486D-05, 6.16443776D-02, 1.55862362D-01, 3.92533702D-01, IrC - 2 9.70265170D-01, 2.28711050D+00, 3.59492255D+00, 4.84831559D+00, IrC - 3 6.03975270D+00, 7.02408052D+00, 7.77872284D+00, 8.44648101D+00, IrC - 4 9.00336255D+00, 9.43849958D+00, 9.76241155D+00, 1.00983943D+01, IrC - 5 1.03368318D+01, 1.05329276D+01, 1.07624458D+01, 1.09410058D+01, IrC - 6 1.11416530D+01, 1.13237857D+01, 1.15053910D+01, 1.16459173D+01, IrC - 7 1.17266945D+01, 1.18023593D+01, 1.18851287D+01, 1.19708035D+01, IrC - 8 1.20513007D+01, 1.21675152D+01, 1.22924727D+01, 1.24472109D+01, IrC - 9 1.26280718D+01, 1.28817704D+01, 1.31240357D+01, 1.34923104D+01, IrC - A 1.38275455D+01, 1.43326040D+01, 1.48875176D+01, 1.56948525D+01, IrC - B 1.61474080D+01, 1.64590787D+01, 1.66397797D+01, 1.67477898D+01, IrC - C 15*0.0D+00/ IrC - DATA TK_PtC/ 61023 - 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, PtC - 2 1.057949907037, 1.148350060330, 1.256025135494, 1.383550197158, PtC - 3 1.539574960508, 1.708725009891, 1.880700148560, 2.047974750299, PtC - 4 2.192750083858, 2.344000043189, 2.454524999485, 2.564599654906, PtC - 5 2.706075154137, 2.860074658513, 3.013625041464, 3.183925194620, PtC - 6 3.425075192620, 3.552524789845, 3.708000359788, 3.773424872166, PtC - 7 3.842249765618, 3.938899784537, 4.034874880371, 4.125424917087, PtC - 8 4.207850401259, 4.250000020062, 4.293724790473, 4.336224838703, PtC - 9 4.377424598299, 4.463274794265, 4.535850022744, 4.617800252580, PtC - A 4.698650035649, 4.794049878715, 4.892950012122, 5.086374799490, PtC - B 5.439174710582, 5.654874743883, 5.822650189541, 5.933200037109, PtC - C 6.000000000000, 14*0.0D+00/ PtC - DATA K_PtC/ 61023 - 1 8.73032691D-05, 6.57094250D-02, 1.66787855D-01, 4.20271059D-01, PtC - 2 1.03797684D+00, 2.44222987D+00, 3.83228299D+00, 5.16394811D+00, PtC - 3 6.43753285D+00, 7.49007542D+00, 8.30899391D+00, 8.93465485D+00, PtC - 4 9.38050452D+00, 9.78160130D+00, 1.00480283D+01, 1.03002816D+01, PtC - 5 1.06106376D+01, 1.09258559D+01, 1.12057453D+01, 1.14692396D+01, PtC - 6 1.17671985D+01, 1.18961015D+01, 1.20205939D+01, 1.20579343D+01, PtC - 7 1.20863212D+01, 1.21101592D+01, 1.21258816D+01, 1.21519317D+01, PtC - 8 1.22081649D+01, 1.22580718D+01, 1.23303616D+01, 1.24232612D+01, PtC - 9 1.25347271D+01, 1.28218113D+01, 1.30970533D+01, 1.34143536D+01, PtC - A 1.37173401D+01, 1.40526690D+01, 1.43727219D+01, 1.49242152D+01, PtC - B 1.57350217D+01, 1.61481412D+01, 1.64434610D+01, 1.66296378D+01, PtC - C 1.67397038D+01, 14*0.0D+00/ PtC - DATA TK_CNp/ 61023 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CN+ - 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CN+ - 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CN+ - 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CN+ - 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CN+ - 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CN+ - 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CN+ - 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CN+ - 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CN+ - A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CN+ - B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CN+ - C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CN+ - D 6.000000000000, 10*0.0D+00/ CN+ - DATA K_CNp/ 61023 - 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CN+ - 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CN+ - 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CN+ - 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CN+ - 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CN+ - 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CN+ - 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CN+ - 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CN+ - 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CN+ - A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CN+ - B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CN+ - C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CN+ - D 1.74537982D+01, 10*0.0D+00/ CN+ - DATA TK_COp/ 61023 - 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, CO+ - 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, CO+ - 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, CO+ - 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, CO+ - 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, CO+ - 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, CO+ - 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, CO+ - 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, CO+ - 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, CO+ - A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, CO+ - B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, CO+ - C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, CO+ - D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, CO+ - E 5.974225207412, 6.000000000000, 5*0.0D+00/ CO+ - DATA K_COp/ 61023 - 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, CO+ - 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, CO+ - 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, CO+ - 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, CO+ - 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, CO+ - 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, CO+ - 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, CO+ - 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, CO+ - 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, CO+ - A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, CO+ - B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, CO+ - C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, CO+ - D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, CO+ - E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ CO+ - DATA TK_CNm/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CN- - 2 1.054324801503, 1.139124853937, 1.238075080339, 1.357975102234, CN- - 3 1.431474852900, 1.504150104618, 1.580199920692, 1.660899864290, CN- - 4 1.818675162279, 1.983975109531, 2.140375263763, 2.304950291658, CN- - 5 2.462399643477, 2.619549950321, 2.722849930039, 2.823575039284, CN- - 6 3.063024912630, 3.316324856606, 3.543474740717, 3.693075034364, CN- - 7 3.835699929057, 3.929425199347, 4.013249974075, 4.065924766105, CN- - 8 4.124775023135, 4.167124612725, 4.208025372010, 4.303499989943, CN- - 9 4.341974828804, 4.381274908403, 4.425750058244, 4.462599649043, CN- - A 4.557199923079, 4.630225091474, 4.703975097980, 4.791899642195, CN- - B 4.881199916859, 5.047999765184, 5.237275138009, 5.428875044280, CN- - C 5.600325337983, 5.802699811455, 5.922049735423, 5.969675198846, CN- - D 6.000000000000, 10*0.0D+00/ CN- - DATA K_CNm/ 61023 - 1 3.93175305D-05, 8.02352421D-02, 2.01428160D-01, 5.08153755D-01, CN- - 2 1.26156795D+00, 3.00567266D+00, 4.75039618D+00, 6.52847656D+00, CN- - 3 7.47051988D+00, 8.31000536D+00, 9.10417272D+00, 9.86613507D+00, CN- - 4 1.11614999D+01, 1.23096930D+01, 1.32563838D+01, 1.41498213D+01, CN- - 5 1.49354475D+01, 1.56722265D+01, 1.61368572D+01, 1.65767260D+01, CN- - 6 1.75695847D+01, 1.85353871D+01, 1.93380367D+01, 1.98484596D+01, CN- - 7 2.03380771D+01, 2.06694307D+01, 2.09751140D+01, 2.11720764D+01, CN- - 8 2.13976078D+01, 2.15654072D+01, 2.17348908D+01, 2.21854769D+01, CN- - 9 2.24012053D+01, 2.26472933D+01, 2.29572357D+01, 2.32360068D+01, CN- - A 2.40054626D+01, 2.46095539D+01, 2.51996943D+01, 2.58633456D+01, CN- - B 2.64909910D+01, 2.75537337D+01, 2.86256395D+01, 2.96065740D+01, CN- - C 3.04209139D+01, 3.13288553D+01, 3.18454443D+01, 3.20486729D+01, CN- - D 3.21773387D+01, 10*0.0D+00/ CN- - DATA TK_CSm/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, CS- - 2 1.054474804982, 1.139449862425, 1.239549828527, 1.359300125262, CS- - 3 1.502650069558, 1.657324805217, 1.821275222224, 1.989724816924, CS- - 4 2.117025188635, 2.242000198539, 2.364274898456, 2.476275161912, CS- - 5 2.603049864432, 2.757549692971, 2.898249909413, 3.105574659384, CS- - 6 3.320399783233, 3.582725432193, 3.719175077909, 3.842049799300, CS- - 7 3.934225266311, 4.019875446058, 4.097249886205, 4.173324833045, CS- - 8 4.224675305521, 4.272625030059, 4.317775074192, 4.363325042589, CS- - 9 4.407725242627, 4.450049811919, 4.525574753201, 4.569499770400, CS- - A 4.611625016031, 4.695549810100, 4.769725387012, 4.839975169555, CS- - B 5.030399828456, 5.213149740998, 5.456275192892, 5.626149799599, CS- - C 5.818200010852, 5.926774891931, 5.971550001374, 6.000000000000, CS- - D 11*0.0D+00/ CS- - DATA K_CSm/ 61023 - 1 -9.92662176D-05, 7.49885684D-02, 1.89040509D-01, 4.76895954D-01, CS- - 2 1.18522249D+00, 2.82653275D+00, 4.48838685D+00, 6.16694356D+00, CS- - 3 7.83136321D+00, 9.30845702D+00, 1.06090179D+01, 1.17426992D+01, CS- - 4 1.25032549D+01, 1.31938441D+01, 1.38318264D+01, 1.43923778D+01, CS- - 5 1.50038983D+01, 1.57157418D+01, 1.63288043D+01, 1.71686991D+01, CS- - 6 1.79677305D+01, 1.88783575D+01, 1.93412194D+01, 1.97571130D+01, CS- - 7 2.00680906D+01, 2.03558378D+01, 2.06181065D+01, 2.08916393D+01, CS- - 8 2.11000690D+01, 2.13256548D+01, 2.15743830D+01, 2.18642173D+01, CS- - 9 2.21805983D+01, 2.25052752D+01, 2.31122146D+01, 2.34674899D+01, CS- - A 2.38032817D+01, 2.44479890D+01, 2.49860532D+01, 2.54680876D+01, CS- - B 2.66568126D+01, 2.76697367D+01, 2.88811170D+01, 2.96640208D+01, CS- - C 3.05082166D+01, 3.09721709D+01, 3.11613965D+01, 3.12810809D+01, CS- - D 11*0.0D+00/ CS- - DATA TK_BN/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, BN - 2 1.051999842569, 1.133375192426, 1.230150019793, 1.340625173166, BN - 3 1.413774926822, 1.488375054237, 1.630425121375, 1.782549787652, BN - 4 1.939750037004, 2.089700075817, 2.247125329623, 2.383399891494, BN - 5 2.527950061405, 2.697300194340, 2.935925253840, 3.104274652648, BN - 6 3.309725350593, 3.560875260839, 3.671649778881, 3.787725356133, BN - 7 3.887249845023, 3.974175208139, 4.054250143566, 4.130625022563, BN - 8 4.189999584387, 4.249875041236, 4.320774863937, 4.383774967032, BN - 9 4.458525296949, 4.509400103958, 4.565449682232, 4.643325090474, BN - A 4.731549875827, 4.804650236983, 4.874750048768, 5.040224934503, BN - B 5.241625118772, 5.371975312965, 5.494799906024, 5.654849748045, BN - C 5.827625305742, 5.930725181435, 5.973049956086, 6.000000000000, BN - D 11*0.0D+00/ BN - DATA K_BN/ 61023 - 1 1.78491598D-05, 5.51136095D-02, 1.36667293D-01, 3.44432727D-01, BN - 2 8.53088153D-01, 2.02386525D+00, 3.19507123D+00, 4.29299049D+00, BN - 3 4.90529345D+00, 5.45170256D+00, 6.31523365D+00, 7.04312008D+00, BN - 4 7.64223474D+00, 8.11105514D+00, 8.52733294D+00, 8.84282591D+00, BN - 5 9.14430907D+00, 9.46278785D+00, 9.84957199D+00, 1.00759898D+01, BN - 6 1.03026044D+01, 1.05175573D+01, 1.05960500D+01, 1.06734193D+01, BN - 7 1.07413008D+01, 1.08068370D+01, 1.08795442D+01, 1.09734586D+01, BN - 8 1.10763075D+01, 1.12176060D+01, 1.14428602D+01, 1.16990926D+01, BN - 9 1.20663351D+01, 1.23443097D+01, 1.26619003D+01, 1.30994048D+01, BN - A 1.35660693D+01, 1.39211973D+01, 1.42340452D+01, 1.48745973D+01, BN - B 1.55038992D+01, 1.58455466D+01, 1.61326800D+01, 1.64693533D+01, BN - C 1.67995585D+01, 1.69852970D+01, 1.70597058D+01, 1.71066042D+01, BN - D 11*0.0D+00/ BN - DATA TK_NO/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, NO - 2 1.051974846739, 1.133150186585, 1.230800038054, 1.341125180328, NO - 3 1.412849909346, 1.484400128021, 1.616274816656, 1.767099918016, NO - 4 1.934749943080, 2.080925128967, 2.230024552802, 2.372775367897, NO - 5 2.526174865251, 2.645625357733, 2.756174914256, 3.054350163488, NO - 6 3.217674757374, 3.401724998617, 3.598425043389, 3.776474943595, NO - 7 3.878149715841, 3.970750142750, 4.058275041959, 4.132649737224, NO - 8 4.206125166142, 4.278450000715, 4.325574926462, 4.371575214612, NO - 9 4.414675022227, 4.457850409906, 4.499175146854, 4.538275261642, NO - A 4.574599862285, 4.610949869055, 4.653724954424, 4.694474785779, NO - B 4.775724760272, 4.845700142805, 4.914350070277, 5.075324882088, NO - C 5.173399852039, 5.285975056492, 5.400999831213, 5.517524943067, NO - D 5.661900263792, 5.818000044779, 5.927799835500, 5.971874945635, NO - E 6.000000000000, 6*0.0D+00/ NO - DATA K_NO/ 61023 - 1 -4.11980532D-05, 6.06062339D-02, 1.50336241D-01, 3.78251988D-01, NO - 2 9.35971748D-01, 2.20857043D+00, 3.48277411D+00, 4.65169773D+00, NO - 3 5.28725253D+00, 5.84064862D+00, 6.68785587D+00, 7.44366042D+00, NO - 4 8.09389823D+00, 8.55113994D+00, 8.94871269D+00, 9.28476892D+00, NO - 5 9.61106568D+00, 9.84570646D+00, 1.00494194D+01, 1.05292575D+01, NO - 6 1.07438839D+01, 1.09459838D+01, 1.11236448D+01, 1.12677303D+01, NO - 7 1.13539999D+01, 1.14379314D+01, 1.15168390D+01, 1.15767729D+01, NO - 8 1.16285546D+01, 1.16871574D+01, 1.17467094D+01, 1.18371719D+01, NO - 9 1.19613394D+01, 1.21276153D+01, 1.23220175D+01, 1.25294662D+01, NO - A 1.27345547D+01, 1.29448342D+01, 1.31916645D+01, 1.34210793D+01, NO - B 1.38507237D+01, 1.41860014D+01, 1.44837766D+01, 1.50769352D+01, NO - C 1.53803065D+01, 1.56879476D+01, 1.59678801D+01, 1.62247957D+01, NO - D 1.65158777D+01, 1.68066532D+01, 1.70006348D+01, 1.70766087D+01, NO - E 1.71245987D+01, 6*0.0D+00/ NO - DATA TK_NF/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NF - 2 1.050525088603, 1.129525108271, 1.223899867736, 1.330699948855, NF - 3 1.401350121420, 1.472899854407, 1.609950138490, 1.762649823520, NF - 4 1.917425003362, 2.064774628397, 2.211449792700, 2.350750260010, NF - 5 2.476050197850, 2.701100045872, 2.900599740443, 3.075599941146, NF - 6 3.260700106618, 3.403225042332, 3.543099660286, 3.663175262314, NF - 7 3.789899994673, 3.920175070299, 4.032350250548, 4.122525402482, NF - 8 4.200449901804, 4.279499823036, 4.393950236650, 4.442825047335, NF - 9 4.492775258486, 4.539899998041, 4.602699924104, 4.658450106940, NF - A 4.699174953588, 4.740374851511, 4.824649853256, 4.956125180737, NF - B 5.113025102514, 5.287350356816, 5.398249910132, 5.505375050575, NF - C 5.657350230672, 5.829450021249, 5.931550047183, 5.973350020254, NF - D 6.000000000000, 10*0.0D+00/ NF - DATA K_NF/ 61023 - 1 -4.97622946D-05, 5.65324696D-02, 1.39585882D-01, 3.51769452D-01, NF - 2 8.70596777D-01, 2.06061178D+00, 3.25121214D+00, 4.35363765D+00, NF - 3 4.96701478D+00, 5.51060914D+00, 6.37540242D+00, 7.13111992D+00, NF - 4 7.73816366D+00, 8.21220441D+00, 8.61538360D+00, 8.95582908D+00, NF - 5 9.23692717D+00, 9.68914284D+00, 1.00268813D+01, 1.02710979D+01, NF - 6 1.04811002D+01, 1.06137733D+01, 1.07221743D+01, 1.07989614D+01, NF - 7 1.08661099D+01, 1.09268526D+01, 1.09803651D+01, 1.10300851D+01, NF - 8 1.10840507D+01, 1.11631593D+01, 1.13894462D+01, 1.15577613D+01, NF - 9 1.17859049D+01, 1.20500391D+01, 1.24545002D+01, 1.28359294D+01, NF - A 1.31142031D+01, 1.33887110D+01, 1.39154099D+01, 1.46293862D+01, NF - B 1.53247095D+01, 1.59423310D+01, 1.62719649D+01, 1.65551115D+01, NF - C 1.69115537D+01, 1.72690071D+01, 1.74645353D+01, 1.75418387D+01, NF - D 1.75903986D+01, 10*0.0D+00/ NF - DATA TK_AlN/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, AlN - 2 1.052574760908, 1.134875231365, 1.230600032435, 1.339400145586, AlN - 3 1.432099868720, 1.524425085139, 1.623949976108, 1.717350201666, AlN - 4 1.789049944474, 1.861200155295, 2.007174757788, 2.184300255387, AlN - 5 2.332650443500, 2.549875156094, 2.715625057829, 3.176499932897, AlN - 6 3.433100012958, 3.543049649562, 3.655699874976, 3.745224926699, AlN - 7 3.832525457334, 3.921274876322, 4.020300422851, 4.068100008448, AlN - 8 4.111499985031, 4.178049894497, 4.232550074580, 4.290099924526, AlN - 9 4.343574972801, 4.395900305522, 4.435175386445, 4.474350233569, AlN - A 4.524499709462, 4.580400013799, 4.644725385667, 4.708625270430, AlN - B 4.778050051562, 4.849100183111, 4.994849900931, 5.194424797417, AlN - C 5.316424875150, 5.436575167880, 5.646275234188, 5.812999914674, AlN - D 5.929775251969, 5.972499838444, 6.000000000000, 8*0.0D+00/ AlN - DATA K_AlN/ 61023 - 1 -4.79451814D-05, 5.21400412D-02, 1.29959733D-01, 3.26933531D-01, AlN - 2 8.08491615D-01, 1.91078547D+00, 2.98245294D+00, 3.98012213D+00, AlN - 3 4.68392266D+00, 5.28031945D+00, 5.83289330D+00, 6.28676651D+00, AlN - 4 6.60224872D+00, 6.89609172D+00, 7.43015095D+00, 7.98668030D+00, AlN - 5 8.38700013D+00, 8.87780059D+00, 9.18181632D+00, 9.76928053D+00, AlN - 6 9.98458170D+00, 1.00612904D+01, 1.01334678D+01, 1.01896090D+01, AlN - 7 1.02494767D+01, 1.03288612D+01, 1.04721275D+01, 1.05745759D+01, AlN - 8 1.06890829D+01, 1.09002058D+01, 1.10980194D+01, 1.13263180D+01, AlN - 9 1.15573736D+01, 1.18047459D+01, 1.20051541D+01, 1.22159798D+01, AlN - A 1.24962467D+01, 1.28123321D+01, 1.31676983D+01, 1.35024533D+01, AlN - B 1.38405536D+01, 1.41580454D+01, 1.47262315D+01, 1.53577130D+01, AlN - C 1.56815320D+01, 1.59666073D+01, 1.64063055D+01, 1.67199622D+01, AlN - D 1.69268829D+01, 1.70005728D+01, 1.70475127D+01, 8*0.0D+00/ AlN - DATA TK_SiN/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, SiN - 2 1.054024794544, 1.138899848061, 1.232150075980, 1.346724833336, SiN - 3 1.438700027800, 1.536199871667, 1.635200208744, 1.737525190722, SiN - 4 1.823225129232, 1.911849897234, 2.074024976616, 2.295150054448, SiN - 5 2.475625265734, 2.700774975506, 2.854124677885, 3.053074897988, SiN - 6 3.232099979232, 3.473124970952, 3.600175352228, 3.754024902956, SiN - 7 3.848700098592, 3.938699817618, 4.020500389696, 4.105774707446, SiN - 8 4.147250073777, 4.187749967688, 4.289425040331, 4.376474750440, SiN - 9 4.419349929413, 4.461099864178, 4.568474942308, 4.626999670068, SiN - A 4.687599995582, 4.768825199410, 4.850900229743, 5.016999994886, SiN - B 5.242700280388, 5.469525156362, 5.629750054156, 5.813924764957, SiN - C 5.926224982731, 5.971275048538, 6.000000000000, 12*0.0D+00/ SiN - DATA K_SiN/ 61023 - 1 3.98013935D-06, 5.51906732D-02, 1.38711506D-01, 3.49795718D-01, SiN - 2 8.63769192D-01, 2.04030752D+00, 3.12074799D+00, 4.20853887D+00, SiN - 3 4.93486268D+00, 5.59771182D+00, 6.18486771D+00, 6.72143322D+00, SiN - 4 7.12664447D+00, 7.51068703D+00, 8.13760474D+00, 8.86170975D+00, SiN - 5 9.35786338D+00, 9.87253345D+00, 1.01608494D+01, 1.04662466D+01, SiN - 6 1.06858558D+01, 1.09261166D+01, 1.10382056D+01, 1.11686232D+01, SiN - 7 1.12495503D+01, 1.13307233D+01, 1.14173095D+01, 1.15467256D+01, SiN - 8 1.16360458D+01, 1.17443862D+01, 1.21047826D+01, 1.24971803D+01, SiN - 9 1.27159575D+01, 1.29428797D+01, 1.35589555D+01, 1.38920963D+01, SiN - A 1.42223188D+01, 1.46340120D+01, 1.50120946D+01, 1.56708711D+01, SiN - B 1.63850256D+01, 1.69557551D+01, 1.72996820D+01, 1.76552097D+01, SiN - C 1.78573833D+01, 1.79361355D+01, 1.79857461D+01, 12*0.0D+00/ SiN - DATA TK_PN/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PN - 2 1.051424938481, 1.131875157713, 1.227724949090, 1.336850077094, PN - 3 1.410299856696, 1.484125122147, 1.625375016196, 1.775050093035, PN - 4 1.930624839791, 2.073150115642, 2.223550070208, 2.354999533732, PN - 5 2.493525133109, 2.669700018288, 2.873375269993, 3.025499731572, PN - 6 3.183575116910, 3.325474902721, 3.461974713184, 3.713449837393, PN - 7 3.798174802593, 3.879800075578, 3.966899820756, 4.038275254273, PN - 8 4.090000165020, 4.138550031778, 4.259675148551, 4.305675189604, PN - 9 4.352499979893, 4.403425002227, 4.448824997271, 4.550825060673, PN - A 4.618875065193, 4.688249886310, 4.772774981415, 4.858324943653, PN - B 5.029774779424, 5.237325148576, 5.455650064361, 5.622100339319, PN - C 5.813899769004, 5.925875040513, 5.971150069976, 6.000000000000, PN - D 11*0.0D+00/ PN - DATA K_PN/ 61023 - 1 8.60934651D-05, 6.05521534D-02, 1.49779917D-01, 3.76534851D-01, PN - 2 9.31123242D-01, 2.20045086D+00, 3.46201827D+00, 4.63140107D+00, PN - 3 5.28937101D+00, 5.86483680D+00, 6.77306614D+00, 7.52572715D+00, PN - 4 8.14552476D+00, 8.61025640D+00, 9.02492501D+00, 9.34129404D+00, PN - 5 9.64032978D+00, 9.97972219D+00, 1.03179686D+01, 1.05319418D+01, PN - 6 1.07211330D+01, 1.08661326D+01, 1.09896936D+01, 1.12200585D+01, PN - 7 1.13145894D+01, 1.14186275D+01, 1.15429361D+01, 1.16531451D+01, PN - 8 1.17379237D+01, 1.18237149D+01, 1.20992145D+01, 1.22427970D+01, PN - 9 1.24172279D+01, 1.26395460D+01, 1.28629531D+01, 1.34157855D+01, PN - A 1.37903117D+01, 1.41555672D+01, 1.45672911D+01, 1.49446172D+01, PN - B 1.55942560D+01, 1.62311749D+01, 1.67757322D+01, 1.71315030D+01, PN - C 1.74991512D+01, 1.76992562D+01, 1.77778828D+01, 1.78273972D+01, PN - D 11*0.0D+00/ PN - DATA TK_NS/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, NS - 2 1.052299792529, 1.134150212544, 1.231800066147, 1.341975192505, NS - 3 1.417275000134, 1.493274846540, 1.640874886661, 1.798000144057, NS - 4 1.952574850967, 2.098725114309, 2.253274760079, 2.388975122179, NS - 5 2.513249963917, 2.668124684335, 2.903774946603, 3.113974950742, NS - 6 3.333575273432, 3.542049608234, 3.711649769444, 3.803725024489, NS - 7 3.888274973285, 3.988700001273, 4.057874958188, 4.129800084842, NS - 8 4.200799977175, 4.257274745274, 4.308450080402, 4.358874835777, NS - 9 4.407475275444, 4.457975388988, 4.521625176016, 4.575424885125, NS - A 4.618675100055, 4.662575360032, 4.751474760579, 4.892399928976, NS - B 5.054950304532, 5.253974892835, 5.376849701228, 5.492925235770, NS - C 5.647699992038, 5.818949883627, 5.927749824957, 5.971874945635, NS - D 6.000000000000, 10*0.0D+00/ NS - DATA K_NS/ 61023 - 1 -1.50012615D-05, 5.94137728D-02, 1.48257325D-01, 3.73358926D-01, NS - 2 9.22653378D-01, 2.17859841D+00, 3.42530143D+00, 4.56835507D+00, NS - 3 5.22032994D+00, 5.79141244D+00, 6.70147754D+00, 7.45358002D+00, NS - 4 8.03928377D+00, 8.49186639D+00, 8.89202722D+00, 9.19484826D+00, NS - 5 9.44282876D+00, 9.72010981D+00, 1.00795286D+01, 1.03391958D+01, NS - 6 1.05585215D+01, 1.07334494D+01, 1.08682446D+01, 1.09452983D+01, NS - 7 1.10209189D+01, 1.11151212D+01, 1.11795046D+01, 1.12453682D+01, NS - 8 1.13184717D+01, 1.13984275D+01, 1.15035729D+01, 1.16492387D+01, NS - 9 1.18332604D+01, 1.20654616D+01, 1.23993802D+01, 1.26980032D+01, NS - A 1.29384732D+01, 1.31772358D+01, 1.36326617D+01, 1.42631836D+01, NS - B 1.48625719D+01, 1.54548460D+01, 1.57643583D+01, 1.60281360D+01, NS - C 1.63475943D+01, 1.66703480D+01, 1.68635057D+01, 1.69398159D+01, NS - D 1.69879276D+01, 10*0.0D+00/ NS - DATA TK_NCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, NCl - 2 1.049625167812, 1.127225046402, 1.219424894299, 1.324299934730, NCl - 3 1.394574963099, 1.466400177966, 1.603149972199, 1.749324977386, NCl - 4 1.902225126520, 2.054250139141, 2.211774733910, 2.357225019405, NCl - 5 2.511250027752, 2.739249896895, 3.026374920174, 3.378499793563, NCl - 6 3.641275123165, 3.753849865624, 3.866350072024, 3.973500061342, NCl - 7 4.063074914330, 4.139575251057, 4.179325161645, 4.215325115595, NCl - 8 4.312749952262, 4.356199797736, 4.400574738241, 4.443124997203, NCl - 9 4.482875025785, 4.520525379049, 4.557799935694, 4.600450322100, NCl - A 4.641200135641, 4.723175000070, 4.798449856432, 4.872850377955, NCl - B 5.050500116031, 5.149899619862, 5.255100102086, 5.377524598688, NCl - C 5.490299829184, 5.645300400242, 5.818250002371, 5.927374792876, NCl - D 5.971724971361, 6.000000000000, 9*0.0D+00/ NCl - DATA K_NCl/ 61023 - 1 5.92570243D-05, 5.52991719D-02, 1.35280428D-01, 3.40298388D-01, NCl - 2 8.42466129D-01, 1.99694470D+00, 3.15017280D+00, 4.22809733D+00, NCl - 3 4.83706408D+00, 5.38181009D+00, 6.24329492D+00, 6.96938971D+00, NCl - 4 7.57459333D+00, 8.06562618D+00, 8.49251881D+00, 8.83336410D+00, NCl - 5 9.15157331D+00, 9.55605605D+00, 9.96515074D+00, 1.03300113D+01, NCl - 6 1.05193843D+01, 1.05821334D+01, 1.06375561D+01, 1.06898013D+01, NCl - 7 1.07402376D+01, 1.07962513D+01, 1.08350522D+01, 1.08804297D+01, NCl - 8 1.10959176D+01, 1.12592971D+01, 1.14770383D+01, 1.17290706D+01, NCl - 9 1.19929698D+01, 1.22584102D+01, 1.25276720D+01, 1.28353633D+01, NCl - A 1.31229398D+01, 1.36687864D+01, 1.41239339D+01, 1.45297922D+01, NCl - B 1.53423754D+01, 1.57176081D+01, 1.60661003D+01, 1.64212579D+01, NCl - C 1.67108349D+01, 1.70647902D+01, 1.74166417D+01, 1.76220596D+01, NCl - D 1.77027240D+01, 1.77534146D+01, 9*0.0D+00/ NCl - DATA TK_TiN/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, TiN - 2 1.051649900950, 1.132325166352, 1.229049987814, 1.338325112213, TiN - 3 1.414024931546, 1.488275070964, 1.623699968731, 1.792150021663, TiN - 4 1.942850131429, 2.034449943257, 2.129349952134, 2.216674869096, TiN - 5 2.299650121698, 2.607099997298, 2.768375111614, 2.943449958082, TiN - 6 3.161150081854, 3.362725152035, 3.518475131598, 3.679425171906, TiN - 7 3.755575018673, 3.833900228473, 3.919825063321, 3.998200302296, TiN - 8 4.148674840858, 4.205775091404, 4.257049784059, 4.331275205353, TiN - 9 4.390100340460, 4.433125014210, 4.472499847784, 4.578925101271, TiN - A 4.637424826572, 4.695524804904, 4.766425101917, 4.838424820024, TiN - B 4.980799712026, 5.202400342374, 5.424525092800, 5.651624952832, TiN - C 5.822075127369, 5.932724939042, 5.973625079076, 6.000000000000, TiN - D 11*0.0D+00/ TiN - DATA K_TiN/ 61023 - 1 -9.66896314D-05, 5.87001971D-02, 1.45923398D-01, 3.67311637D-01, TiN - 2 9.09102969D-01, 2.14660677D+00, 3.38369786D+00, 4.52138049D+00, TiN - 3 5.17939919D+00, 5.74024794D+00, 6.59052250D+00, 7.42021477D+00, TiN - 4 8.02255259D+00, 8.34691238D+00, 8.65962828D+00, 8.93075962D+00, TiN - 5 9.17541660D+00, 9.96681439D+00, 1.02995431D+01, 1.05963210D+01, TiN - 6 1.08874309D+01, 1.11107135D+01, 1.12861109D+01, 1.15089892D+01, TiN - 7 1.16415281D+01, 1.18019092D+01, 1.20087400D+01, 1.22250352D+01, TiN - 8 1.26945173D+01, 1.28828968D+01, 1.30560893D+01, 1.33211623D+01, TiN - 9 1.35537805D+01, 1.37405267D+01, 1.39230019D+01, 1.44459241D+01, TiN - A 1.47323884D+01, 1.50059770D+01, 1.53203228D+01, 1.56161975D+01, TiN - B 1.61362600D+01, 1.68036140D+01, 1.73447714D+01, 1.78110822D+01, TiN - C 1.81245590D+01, 1.83169999D+01, 1.83864558D+01, 1.84308321D+01, TiN - D 11*0.0D+00/ TiN - DATA TK_AsN/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, AsN - 2 1.052299792529, 1.134125211895, 1.232025072468, 1.342450199309, AsN - 3 1.417224999031, 1.492324822133, 1.636250032323, 1.791250001159, AsN - 4 1.949074964447, 2.087274650795, 2.238275058016, 2.370024893185, AsN - 5 2.496125114153, 2.810700302871, 2.969350130025, 3.148124930086, AsN - 6 3.298774930008, 3.441374886191, 3.707825388173, 3.790599875797, AsN - 7 3.869824922626, 4.039175106907, 4.108574887217, 4.181025131745, AsN - 8 4.235324727181, 4.296324840827, 4.341674875335, 4.393025038843, AsN - 9 4.433700136945, 4.474750316982, 4.523524858174, 4.580299993106, AsN - A 4.649949629840, 4.720175230921, 4.804425188500, 4.890175315236, AsN - B 5.064674636108, 5.240974972798, 5.441749940314, 5.616400074930, AsN - C 5.817000021869, 5.926274974477, 5.971325039963, 6.000000000000, AsN - D 11*0.0D+00/ AsN - DATA K_AsN/ 61023 - 1 8.15273861D-05, 6.08214480D-02, 1.51623434D-01, 3.81677967D-01, AsN - 2 9.43000402D-01, 2.22572845D+00, 3.50175354D+00, 4.67000455D+00, AsN - 3 5.32992171D+00, 5.90552306D+00, 6.81318144D+00, 7.57413000D+00, AsN - 4 8.18627357D+00, 8.62704124D+00, 9.03645258D+00, 9.34860013D+00, AsN - 5 9.61681567D+00, 1.01732467D+01, 1.03952879D+01, 1.06036050D+01, AsN - 6 1.07507014D+01, 1.08734871D+01, 1.11095950D+01, 1.12004585D+01, AsN - 7 1.12991763D+01, 1.15405389D+01, 1.16463030D+01, 1.17638335D+01, AsN - 8 1.18637890D+01, 1.19998534D+01, 1.21253160D+01, 1.22988035D+01, AsN - 9 1.24609595D+01, 1.26442346D+01, 1.28806969D+01, 1.31690019D+01, AsN - A 1.35233223D+01, 1.38668006D+01, 1.42510474D+01, 1.46085291D+01, AsN - B 1.52399133D+01, 1.57700728D+01, 1.62750112D+01, 1.66527714D+01, AsN - C 1.70392151D+01, 1.72350102D+01, 1.73134690D+01, 1.73628176D+01, AsN - D 11*0.0D+00/ AsN - DATA TK_SeN/ 61023 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeN - 2 1.052174813379, 1.133825204108, 1.230900040863, 1.340475171017, SeN - 3 1.414624942882, 1.489499866055, 1.632075161019, 1.785724854013, SeN - 4 1.955624930520, 2.135225200967, 2.299525095266, 2.427874862674, SeN - 5 2.572700202755, 2.715100144969, 3.037050275712, 3.187574983527, SeN - 6 3.371100122558, 3.500099973152, 3.613674991653, 3.854574621500, SeN - 7 3.940449698627, 4.029149877270, 4.110999875789, 4.187425022760, SeN - 8 4.242175255808, 4.295874918124, 4.347799918690, 4.399499694293, SeN - 9 4.455825104172, 4.511025057393, 4.564949597780, 4.644575354039, SeN - A 4.730074543464, 4.804550215435, 4.877199625886, 5.050775067002, SeN - B 5.246450189822, 5.372700396392, 5.491925184711, 5.648749816064, SeN - C 5.821124934229, 5.928449972566, 5.972149898471, 6.000000000000, SeN - D 11*0.0D+00/ SeN - DATA K_SeN/ 61023 - 1 4.77973695D-05, 5.69486157D-02, 1.41577183D-01, 3.56709653D-01, SeN - 2 8.81645654D-01, 2.08273526D+00, 3.27288151D+00, 4.36718612D+00, SeN - 3 4.98700366D+00, 5.53192525D+00, 6.38919881D+00, 7.11303944D+00, SeN - 4 7.74419086D+00, 8.27970796D+00, 8.68868822D+00, 8.96706297D+00, SeN - 5 9.24022742D+00, 9.46484156D+00, 9.84120103D+00, 9.98279552D+00, SeN - 6 1.01416822D+01, 1.02461613D+01, 1.03339250D+01, 1.05005265D+01, SeN - 7 1.05492853D+01, 1.05964383D+01, 1.06472989D+01, 1.07199007D+01, SeN - 8 1.08023785D+01, 1.09207398D+01, 1.10786865D+01, 1.12811817D+01, SeN - 9 1.15479610D+01, 1.18426114D+01, 1.21456966D+01, 1.25920676D+01, SeN - A 1.30438770D+01, 1.34046578D+01, 1.37261346D+01, 1.43848581D+01, SeN - B 1.49811059D+01, 1.53057072D+01, 1.55805255D+01, 1.59071514D+01, SeN - C 1.62337423D+01, 1.64249805D+01, 1.65008054D+01, 1.65485955D+01, SeN - D 11*0.0D+00/ SeN - DATA TK_ZrN/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, ZrN - 2 1.050700059412, 1.130000121715, 1.224874897040, 1.332924995805, ZrN - 3 1.404350182791, 1.476574929038, 1.614049940653, 1.760775109399, ZrN - 4 1.907199833433, 2.051374960825, 2.207150386688, 2.334450124519, ZrN - 5 2.458150353490, 2.556700024237, 2.650099637268, 2.857049985956, ZrN - 6 2.950024815945, 3.043299733373, 3.275874808536, 3.510100206914, ZrN - 7 3.796424843849, 3.872600393286, 3.946875076964, 4.128024698737, ZrN - 8 4.188224886769, 4.245249961692, 4.326375096862, 4.380824983845, ZrN - 9 4.426149992498, 4.467074815528, 4.531600083841, 4.582900379312, ZrN - A 4.635700107473, 4.689424688780, 4.754424997478, 4.820074701752, ZrN - B 4.959750089408, 5.063999745356, 5.173724917109, 5.304250147452, ZrN - C 5.423724921905, 5.600075380675, 5.789125099551, 5.915299903674, ZrN - D 5.966974827580, 6.000000000000, 9*0.0D+00/ ZrN - DATA K_ZrN/ 61023 - 1 1.08132253D-05, 5.80935644D-02, 1.42669422D-01, 3.59623577D-01, ZrN - 2 8.89514242D-01, 2.10482591D+00, 3.32113568D+00, 4.45209341D+00, ZrN - 3 5.07938203D+00, 5.63352912D+00, 6.50831451D+00, 7.24313456D+00, ZrN - 4 7.82932294D+00, 8.30421286D+00, 8.73879875D+00, 9.05537690D+00, ZrN - 5 9.34419170D+00, 9.56623554D+00, 9.77119791D+00, 1.02000168D+01, ZrN - 6 1.03767914D+01, 1.05428170D+01, 1.09209899D+01, 1.12952176D+01, ZrN - 7 1.18278681D+01, 1.20008797D+01, 1.21853223D+01, 1.26849193D+01, ZrN - 8 1.28595319D+01, 1.30287995D+01, 1.32862559D+01, 1.34806852D+01, ZrN - 9 1.36605418D+01, 1.38365116D+01, 1.41318371D+01, 1.43719554D+01, ZrN - A 1.46149937D+01, 1.48523568D+01, 1.51220892D+01, 1.53738371D+01, ZrN - B 1.58451737D+01, 1.61491280D+01, 1.64346944D+01, 1.67391277D+01, ZrN - C 1.69924492D+01, 1.73346595D+01, 1.76726943D+01, 1.78870509D+01, ZrN - D 1.79729019D+01, 1.80272694D+01, 9*0.0D+00/ ZrN - DATA TK_NOp/ 61023 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NO+ - 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NO+ - 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NO+ - 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NO+ - 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NO+ - 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NO+ - 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NO+ - 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NO+ - 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NO+ - A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NO+ - B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NO+ - C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NO+ - D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NO+ - E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NO+ - DATA K_NOp/ 61023 - 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NO+ - 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NO+ - 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NO+ - 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NO+ - 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NO+ - 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NO+ - 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NO+ - 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NO+ - 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NO+ - A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NO+ - B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NO+ - C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NO+ - D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NO+ - E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NO+ - DATA TK_NSp/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NS+ - 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NS+ - 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NS+ - 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NS+ - 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NS+ - 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NS+ - 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NS+ - 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NS+ - 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NS+ - A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NS+ - B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NS+ - C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NS+ - D 11*0.0D+00/ NS+ - DATA K_NSp/ 61023 - 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NS+ - 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NS+ - 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NS+ - 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NS+ - 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NS+ - 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NS+ - 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NS+ - 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NS+ - 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NS+ - A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NS+ - B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NS+ - C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NS+ - D 11*0.0D+00/ NS+ - DATA TK_LiO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, LiO - 2 1.050200142813, 1.128650083505, 1.222074821311, 1.328499894538, LiO - 3 1.402700148499, 1.476099918431, 1.611325164016, 1.776925135160, LiO - 4 1.922050124802, 2.024999611288, 2.132374713366, 2.231799942019, LiO - 5 2.330249981458, 2.527825082580, 2.694974687282, 2.919124890908, LiO - 6 3.118250164456, 3.376899688815, 3.472699877482, 3.569849711700, LiO - 7 3.665224905159, 3.757749761184, 3.823450058157, 3.899049774022, LiO - 8 3.947325170064, 3.995700034488, 4.044324924933, 4.119150013649, LiO - 9 4.158425112789, 4.198550054291, 4.243025237447, 4.285249896388, LiO - A 4.358649872410, 4.390550262857, 4.424049980988, 4.464300014786, LiO - B 4.499675064028, 4.586674752860, 4.647250067366, 4.708400306185, LiO - C 4.776950022875, 4.846749960593, 4.980749700933, 5.196124942553, LiO - D 5.313924754189, 5.433025003050, 5.598325036242, 5.794224909280, LiO - E 5.917224581953, 5.967749793933, 6.000000000000, 4*0.0D+00/ LiO - DATA K_LiO/ 61023 - 1 -1.64009527D-05, 5.18207385D-02, 1.27096074D-01, 3.20353663D-01, LiO - 2 7.93109617D-01, 1.87899336D+00, 2.96578426D+00, 3.98273609D+00, LiO - 3 4.57896821D+00, 5.09388642D+00, 5.88572736D+00, 6.64967916D+00, LiO - 4 7.19205517D+00, 7.52725503D+00, 7.84431182D+00, 8.11378601D+00, LiO - 5 8.36067898D+00, 8.79988955D+00, 9.11241919D+00, 9.44702487D+00, LiO - 6 9.66835291D+00, 9.86778567D+00, 9.92260522D+00, 9.97142610D+00, LiO - 7 1.00172360D+01, 1.00681010D+01, 1.01172096D+01, 1.02030767D+01, LiO - 8 1.02836444D+01, 1.03891947D+01, 1.05199067D+01, 1.07577947D+01, LiO - 9 1.08934440D+01, 1.10358607D+01, 1.11967012D+01, 1.13529995D+01, LiO - A 1.16426428D+01, 1.17806246D+01, 1.19359232D+01, 1.21369415D+01, LiO - B 1.23247708D+01, 1.28091150D+01, 1.31440254D+01, 1.34667513D+01, LiO - C 1.38039940D+01, 1.41191348D+01, 1.46498612D+01, 1.53417620D+01, LiO - D 1.56618287D+01, 1.59581325D+01, 1.63376253D+01, 1.67518909D+01, LiO - E 1.69955634D+01, 1.70923767D+01, 1.71532413D+01, 4*0.0D+00/ LiO - DATA TK_BeO/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, BeO - 2 1.051874863420, 1.133025183340, 1.230275023304, 1.339925161884, BeO - 3 1.417099996275, 1.495224897742, 1.648200042184, 1.804224816630, BeO - 4 1.965275144780, 2.141425103906, 2.347824908670, 2.564524667487, BeO - 5 2.761749928405, 2.909624894884, 3.084925067575, 3.201650166723, BeO - 6 3.314374693777, 3.408750055401, 3.496550214919, 3.591549899969, BeO - 7 3.681799993095, 3.757599730318, 3.829899943174, 3.997300377036, BeO - 8 4.053750033822, 4.106999958279, 4.188674810109, 4.250075006501, BeO - 9 4.302499781013, 4.357124984096, 4.402400143141, 4.442500101645, BeO - A 4.481599897510, 4.532800229227, 4.589500039283, 4.660199905025, BeO - B 4.730599661762, 4.804700247757, 4.880450053794, 5.020800329653, BeO - C 5.217299768958, 5.337899713179, 5.459125192083, 5.667524537377, BeO - D 5.848825125929, 5.941849971767, 6.000000000000, 8*0.0D+00/ BeO - DATA K_BeO/ 61023 - 1 8.91372697D-05, 5.72183804D-02, 1.41305586D-01, 3.56034027D-01, BeO - 2 8.80383464D-01, 2.08012162D+00, 3.27866444D+00, 4.37898539D+00, BeO - 3 5.02526082D+00, 5.59168417D+00, 6.49908102D+00, 7.22278155D+00, BeO - 4 7.82712054D+00, 8.37963826D+00, 8.92986078D+00, 9.42545592D+00, BeO - 5 9.81532497D+00, 1.00689169D+01, 1.03251035D+01, 1.04687631D+01, BeO - 6 1.05829034D+01, 1.06513091D+01, 1.06843455D+01, 1.06846211D+01, BeO - 7 1.06602759D+01, 1.06347168D+01, 1.06179139D+01, 1.06548893D+01, BeO - 8 1.07023039D+01, 1.07694369D+01, 1.09254039D+01, 1.10902239D+01, BeO - 9 1.12638262D+01, 1.14778892D+01, 1.16827620D+01, 1.18851764D+01, BeO - A 1.20991392D+01, 1.23962774D+01, 1.27335649D+01, 1.31450142D+01, BeO - B 1.35295115D+01, 1.39002882D+01, 1.42429985D+01, 1.47912426D+01, BeO - C 1.54106318D+01, 1.57289184D+01, 1.60154247D+01, 1.64548946D+01, BeO - D 1.68032167D+01, 1.69739482D+01, 1.70784843D+01, 8*0.0D+00/ BeO - DATA TK_BO/ 61023 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, BO - 2 1.055799842731, 1.143049936128, 1.247874944625, 1.366324808667, BO - 3 1.448700034160, 1.530350172409, 1.679049808869, 1.766299899461, BO - 4 1.852149934321, 2.007849776821, 2.137749851568, 2.272175086428, BO - 5 2.405599851170, 2.549650110184, 2.659199989818, 2.760225194180, BO - 6 3.007249732135, 3.177624784667, 3.353174850975, 3.617050194395, BO - 7 3.726150186174, 3.851175171427, 3.931025139415, 4.020525385551, BO - 8 4.097249886205, 4.201975230205, 4.326175054262, 4.374949995240, BO - 9 4.426949861006, 4.483199970459, 4.539225107537, 4.593124875029, BO - A 4.669499977001, 4.751224801543, 4.826225052048, 4.900024603817, BO - B 5.079050079698, 5.279174872066, 5.510400141544, 5.661750231087, BO - C 5.827375299461, 5.930975140753, 6.000000000000, 12*0.0D+00/ BO - DATA K_BO/ 61023 - 1 -2.24461174D-04, 6.28719213D-02, 1.58777373D-01, 4.00244716D-01, BO - 2 9.89564377D-01, 2.33160230D+00, 3.66660567D+00, 4.88358609D+00, BO - 3 5.58384652D+00, 6.18190849D+00, 7.07650426D+00, 7.51031673D+00, BO - 4 7.88699167D+00, 8.47397819D+00, 8.89367343D+00, 9.27849429D+00, BO - 5 9.62111600D+00, 9.95547046D+00, 1.01889244D+01, 1.03896634D+01, BO - 6 1.08206837D+01, 1.10659688D+01, 1.12762511D+01, 1.15253545D+01, BO - 7 1.16095910D+01, 1.16927511D+01, 1.17370427D+01, 1.17797758D+01, BO - 8 1.18187532D+01, 1.19087465D+01, 1.21388097D+01, 1.22798543D+01, BO - 9 1.24665958D+01, 1.27082381D+01, 1.29781200D+01, 1.32500091D+01, BO - A 1.36321254D+01, 1.40174860D+01, 1.43425401D+01, 1.46352013D+01, BO - B 1.52460591D+01, 1.57998724D+01, 1.63260967D+01, 1.66275631D+01, BO - C 1.69325219D+01, 1.71141180D+01, 1.72322302D+01, 12*0.0D+00/ BO - DATA TK_FO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, FO - 2 1.050475096943, 1.129425105441, 1.223574857968, 1.330124937405, FO - 3 1.401475123912, 1.473874872728, 1.614949798654, 1.768824949142, FO - 4 1.922700139231, 2.041774669382, 2.172499651174, 2.291449709812, FO - 5 2.409199983229, 2.639325196343, 2.821850078332, 3.047749709439, FO - 6 3.212524632346, 3.402600148362, 3.522475050452, 3.688749802230, FO - 7 3.800600086742, 3.924350051539, 4.140525251599, 4.219450140443, FO - 8 4.260750090934, 4.299900187470, 4.403874922881, 4.450524914501, FO - 9 4.496675245258, 4.544800052229, 4.606374840770, 4.654874752527, FO - A 4.694249824348, 4.735024646859, 4.816699960933, 4.884800175155, FO - B 4.951775181735, 5.112575177863, 5.285574969124, 5.395800329637, FO - C 5.500749889157, 5.651950022084, 5.824549882587, 5.929825262512, FO - D 5.972674875875, 6.000000000000, 9*0.0D+00/ FO - DATA K_FO/ 61023 - 1 -1.16004974D-05, 5.62988576D-02, 1.38954013D-01, 3.49690174D-01, FO - 2 8.65681236D-01, 2.04961955D+00, 3.23258182D+00, 4.32869989D+00, FO - 3 4.94592603D+00, 5.49336735D+00, 6.37674744D+00, 7.13366807D+00, FO - 4 7.74340385D+00, 8.14665880D+00, 8.54161352D+00, 8.86913686D+00, FO - 5 9.16985303D+00, 9.69535063D+00, 1.00474865D+01, 1.03989129D+01, FO - 6 1.06017637D+01, 1.07895971D+01, 1.08861228D+01, 1.09916924D+01, FO - 7 1.10431843D+01, 1.10877059D+01, 1.11776926D+01, 1.12301895D+01, FO - 8 1.12676815D+01, 1.13143129D+01, 1.15376909D+01, 1.17115694D+01, FO - 9 1.19385930D+01, 1.22285879D+01, 1.26541110D+01, 1.30081155D+01, FO - A 1.32952746D+01, 1.35856438D+01, 1.41320727D+01, 1.45454731D+01, FO - B 1.49144297D+01, 1.56654135D+01, 1.63057824D+01, 1.66471548D+01, FO - C 1.69359420D+01, 1.73045326D+01, 1.76754410D+01, 1.78828576D+01, FO - D 1.79641004D+01, 1.80150696D+01, 9*0.0D+00/ FO - DATA TK_NaO/ 61023 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019224962591, NaO - 2 1.049125156662, 1.125925024870, 1.217450208233, 1.321325188826, NaO - 3 1.391449898000, 1.462025087260, 1.600699908897, 1.751275028087, NaO - 4 1.900125084344, 1.990474784128, 2.080825107882, 2.249050156790, NaO - 5 2.447550210152, 2.641600079140, 2.852599931434, 3.049325039254, NaO - 6 3.283475113719, 3.398024937819, 3.508374886750, 3.604874555337, NaO - 7 3.698275112509, 3.741650132852, 3.780249794840, 3.866825173103, NaO - 8 3.908125162806, 3.948300085344, 4.020825335818, 4.063699802178, NaO - 9 4.116325049581, 4.171024910974, 4.215050164832, 4.259200052009, NaO - A 4.359124795073, 4.395950296874, 4.436075242520, 4.501899688599, NaO - B 4.568724900379, 4.623150308833, 4.679950295394, 4.742500299463, NaO - C 4.806824998103, 4.931175117158, 5.035424949222, 5.141200143671, NaO - D 5.250899839002, 5.350575285165, 5.528549978013, 5.731299818325, NaO - E 5.896700175042, 5.959375151545, 6.000000000000, 4*0.0D+00/ NaO - DATA K_NaO/ 61023 - 1 -4.19919111D-05, 5.08589750D-02, 1.24346206D-01, 3.12862474D-01, NaO - 2 7.75272855D-01, 1.84006884D+00, 2.91017980D+00, 3.91187066D+00, NaO - 3 4.48385147D+00, 4.98931720D+00, 5.81703395D+00, 6.52890366D+00, NaO - 4 7.10082518D+00, 7.40291795D+00, 7.67910804D+00, 8.13656405D+00, NaO - 5 8.59075208D+00, 8.94859489D+00, 9.24783238D+00, 9.45501856D+00, NaO - 6 9.63777801D+00, 9.71154230D+00, 9.77749655D+00, 9.83463111D+00, NaO - 7 9.89614134D+00, 9.93125092D+00, 9.96996069D+00, 1.01062618D+01, NaO - 8 1.02080392D+01, 1.03334898D+01, 1.06128056D+01, 1.07954284D+01, NaO - 9 1.10226559D+01, 1.12533162D+01, 1.14323219D+01, 1.16069271D+01, NaO - A 1.20062174D+01, 1.21656164D+01, 1.23521754D+01, 1.26867776D+01, NaO - B 1.30478516D+01, 1.33421600D+01, 1.36388345D+01, 1.39468419D+01, NaO - C 1.42407673D+01, 1.47468421D+01, 1.51189211D+01, 1.54606767D+01, NaO - D 1.57874736D+01, 1.60655475D+01, 1.65241612D+01, 1.69927654D+01, NaO - E 1.73380817D+01, 1.74616258D+01, 1.75398309D+01, 4*0.0D+00/ NaO - DATA TK_MgO/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020149977184, MgO - 2 1.051474930141, 1.132075161552, 1.227949955666, 1.336450071243, MgO - 3 1.413549922571, 1.492424823841, 1.568325126950, 1.648925064660, MgO - 4 1.810874964351, 1.972649864765, 2.098425049289, 2.223900148417, MgO - 5 2.353324818463, 2.492700275623, 2.595625168278, 2.691124824056, MgO - 6 2.866975180774, 2.946775074254, 3.029049903881, 3.200199842877, MgO - 7 3.272125107963, 3.350725267728, 3.437599990036, 3.628124709878, MgO - 8 3.724500274103, 3.822725180814, 3.903200030863, 3.974050180954, MgO - 9 4.025224680511, 4.075474896115, 4.160399930717, 4.198075135988, MgO - A 4.238999953883, 4.304875277223, 4.375399922599, 4.411075081051, MgO - B 4.447425202424, 4.500799874784, 4.570424776801, 4.627474596369, MgO - C 4.690699741137, 4.758399890194, 4.827200260950, 4.965100121722, MgO - D 5.067300080455, 5.176924847976, 5.304225141976, 5.425850043757, MgO - E 5.602200017791, 5.793549768398, 5.916774657161, 5.967599762382, MgO - F 6.000000000000, 2*0.0D+00/ MgO - DATA K_MgO/ 61023 - 1 4.29487145D-05, 5.58352481D-02, 1.38171098D-01, 3.47861385D-01, MgO - 2 8.60225596D-01, 2.03506615D+00, 3.20265104D+00, 4.28160009D+00, MgO - 3 4.92239003D+00, 5.48975588D+00, 5.96544040D+00, 6.40798371D+00, MgO - 4 7.14679165D+00, 7.74292933D+00, 8.14034411D+00, 8.49459504D+00, MgO - 5 8.82336526D+00, 9.13893876D+00, 9.34616611D+00, 9.51712186D+00, MgO - 6 9.76137034D+00, 9.83094669D+00, 9.87131659D+00, 9.87382054D+00, MgO - 7 9.85714285D+00, 9.83617101D+00, 9.81474128D+00, 9.78865633D+00, MgO - 8 9.79346534D+00, 9.82134580D+00, 9.87518731D+00, 9.96603213D+00, MgO - 9 1.00715360D+01, 1.02139876D+01, 1.05264549D+01, 1.06813357D+01, MgO - A 1.08538085D+01, 1.11366795D+01, 1.14550846D+01, 1.16282182D+01, MgO - B 1.18151348D+01, 1.21068521D+01, 1.25035104D+01, 1.28257698D+01, MgO - C 1.31670131D+01, 1.35068586D+01, 1.38231567D+01, 1.43749745D+01, MgO - D 1.47239570D+01, 1.50535037D+01, 1.53911482D+01, 1.56797945D+01, MgO - E 1.60563991D+01, 1.64263343D+01, 1.66496016D+01, 1.67390391D+01, MgO - F 1.67953510D+01, 2*0.0D+00/ MgO - DATA TK_AlO/ 61023 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020799988699, AlO - 2 1.053149774246, 1.135500149987, 1.243199827897, 1.363600005671, AlO - 3 1.446825225286, 1.535099862431, 1.612150178895, 1.690250075472, AlO - 4 1.801449943978, 1.912449918657, 2.015475260979, 2.124100146731, AlO - 5 2.381874811390, 2.648274900188, 2.884200052576, 3.059675367294, AlO - 6 3.250999835618, 3.338424823583, 3.430325240616, 3.531250000169, AlO - 7 3.689999600776, 3.768475130462, 3.848475051703, 3.925550099959, AlO - 8 3.992325278949, 4.040374905009, 4.088824909849, 4.166824662213, AlO - 9 4.202425327110, 4.242850266624, 4.302474785306, 4.364999758135, AlO - A 4.398949786278, 4.434575323714, 4.491475083037, 4.548224828693, AlO - B 4.601200188924, 4.672574677867, 4.750674891664, 4.819699739564, AlO - C 4.887824876664, 5.039999971822, 5.250774860175, 5.373875198036, AlO - D 5.493525130251, 5.649099757406, 5.820174741089, 5.928099898761, AlO - E 5.972024919909, 6.000000000000, 5*0.0D+00/ AlO - DATA K_AlO/ 61023 - 1 7.28646460D-05, 5.77288051D-02, 1.43906620D-01, 3.62318915D-01, AlO - 2 8.95217182D-01, 2.10061430D+00, 3.40028431D+00, 4.56064718D+00, AlO - 3 5.22188221D+00, 5.82501685D+00, 6.28572236D+00, 6.70363306D+00, AlO - 4 7.23368917D+00, 7.70551520D+00, 8.10337028D+00, 8.48728223D+00, AlO - 5 9.27132301D+00, 9.91363325D+00, 1.03490406D+01, 1.05993974D+01, AlO - 6 1.08018390D+01, 1.08655110D+01, 1.09111043D+01, 1.09383186D+01, AlO - 7 1.09480396D+01, 1.09457577D+01, 1.09449608D+01, 1.09552279D+01, AlO - 8 1.09863598D+01, 1.10299944D+01, 1.10962505D+01, 1.12481293D+01, AlO - 9 1.13322283D+01, 1.14361565D+01, 1.16048697D+01, 1.18076184D+01, AlO - A 1.19330851D+01, 1.20784092D+01, 1.23382190D+01, 1.26215497D+01, AlO - B 1.28945356D+01, 1.32570325D+01, 1.36316306D+01, 1.39379472D+01, AlO - C 1.42168539D+01, 1.47629019D+01, 1.53779866D+01, 1.56813463D+01, AlO - D 1.59476736D+01, 1.62627804D+01, 1.65804651D+01, 1.67699196D+01, AlO - E 1.68451626D+01, 1.68925976D+01, 5*0.0D+00/ AlO - DATA TK_SiO/ 61023 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022450017930, SiO - 2 1.057349892274, 1.146400016540, 1.260575125387, 1.391299893611, SiO - 3 1.480625032643, 1.571725198202, 1.662074906573, 1.754475099963, SiO - 4 1.887074870908, 2.014675269251, 2.128874850647, 2.247550400918, SiO - 5 2.504825067948, 2.749875009073, 2.924099998669, 3.055025294649, SiO - 6 3.168949845604, 3.429950282917, 3.570174724502, 3.703575159258, SiO - 7 3.811125226526, 3.913550212489, 3.967299748315, 4.021550215630, SiO - 8 4.068549938370, 4.148749828695, 4.203925105372, 4.259075026603, SiO - 9 4.317525115327, 4.379825084645, 4.446850079470, 4.543374725896, SiO - A 4.591849849451, 4.655024735832, 4.721175069482, 4.808675131721, SiO - B 4.897550022603, 5.074874834897, 5.288300248894, 5.513024909220, SiO - C 5.663750172580, 5.813124894442, 5.926100003368, 5.971375031388, SiO - D 6.000000000000, 10*0.0D+00/ SiO - DATA K_SiO/ 61023 - 1 1.25012257D-04, 6.18267547D-02, 1.56178447D-01, 3.93689484D-01, SiO - 2 9.69865653D-01, 2.26429485D+00, 3.61683503D+00, 4.84313648D+00, SiO - 3 5.53453106D+00, 6.14875422D+00, 6.68765690D+00, 7.18208187D+00, SiO - 4 7.81471762D+00, 8.35835573D+00, 8.80124314D+00, 9.22208354D+00, SiO - 5 1.00054904D+01, 1.05992311D+01, 1.09363458D+01, 1.11473380D+01, SiO - 6 1.13053672D+01, 1.16012691D+01, 1.17364364D+01, 1.18560665D+01, SiO - 7 1.19434860D+01, 1.20033580D+01, 1.20158606D+01, 1.20119992D+01, SiO - 8 1.19993535D+01, 1.19863697D+01, 1.20072882D+01, 1.20631143D+01, SiO - 9 1.21618015D+01, 1.23141321D+01, 1.25368825D+01, 1.29466571D+01, SiO - A 1.31718594D+01, 1.34651553D+01, 1.37599586D+01, 1.41205792D+01, SiO - B 1.44504496D+01, 1.50121824D+01, 1.55612319D+01, 1.60428251D+01, SiO - C 1.63306562D+01, 1.65975718D+01, 1.67907354D+01, 1.68665067D+01, SiO - D 1.69139968D+01, 10*0.0D+00/ SiO - DATA TK_PO/ 61023 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020699986928, PO - 2 1.052874767867, 1.135650124600, 1.234275109623, 1.345574794949, PO - 3 1.421850113011, 1.499274975139, 1.651150115950, 1.810274949707, PO - 4 1.968650021775, 2.099650314788, 2.238575011376, 2.375549913920, PO - 5 2.504199940017, 2.831275203168, 3.030599872069, 3.265800205267, PO - 6 3.368050202079, 3.468950026307, 3.645775311081, 3.779349853259, PO - 7 3.905524848370, 3.986725034953, 4.065224616869, 4.139000128047, PO - 8 4.210150016644, 4.262499802365, 4.316299857137, 4.369899889818, PO - 9 4.421774771800, 4.477000046821, 4.534025009665, 4.588274784240, PO - A 4.668674796438, 4.754224955416, 4.825449885997, 4.893500134963, PO - B 5.060000432772, 5.253324749686, 5.489149910489, 5.645175421530, PO - C 5.819274828495, 5.927824840772, 5.971899941347, 6.000000000000, PO - D 11*0.0D+00/ PO - DATA K_PO/ 61023 - 1 -6.00600824D-05, 5.78182313D-02, 1.44558198D-01, 3.64662974D-01, PO - 2 9.01007305D-01, 2.12663770D+00, 3.34030476D+00, 4.45232103D+00, PO - 3 5.08789405D+00, 5.64738576D+00, 6.54686822D+00, 7.28313394D+00, PO - 4 7.87607317D+00, 8.29530200D+00, 8.68921897D+00, 9.03759998D+00, PO - 5 9.33441172D+00, 9.96641350D+00, 1.02645812D+01, 1.05408198D+01, PO - 6 1.06405936D+01, 1.07312518D+01, 1.08877253D+01, 1.10203690D+01, PO - 7 1.11593310D+01, 1.12477209D+01, 1.13255969D+01, 1.13944758D+01, PO - 8 1.14733088D+01, 1.15549571D+01, 1.16726707D+01, 1.18323823D+01, PO - 9 1.20306952D+01, 1.22852511D+01, 1.25813155D+01, 1.28769183D+01, PO - A 1.33105870D+01, 1.37420847D+01, 1.40704855D+01, 1.43579098D+01, PO - B 1.49652359D+01, 1.55369317D+01, 1.61033086D+01, 1.64260243D+01, PO - C 1.67542989D+01, 1.69469280D+01, 1.70231146D+01, 1.70711589D+01, PO - D 11*0.0D+00/ PO - DATA TK_SO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, SO - 2 1.053474781785, 1.137174866501, 1.237075168446, 1.349424902573, SO - 3 1.426749888726, 1.504675116888, 1.658424796237, 1.824224961564, SO - 4 1.988749973555, 2.108924839806, 2.235324741096, 2.344050053772, SO - 5 2.452675297841, 2.692550108121, 2.878949882152, 3.137099868472, SO - 6 3.373025324180, 3.525524724083, 3.705700072088, 3.821374978620, SO - 7 3.926050019013, 4.015800210289, 4.100200362366, 4.143150052905, SO - 8 4.184175247785, 4.269375321543, 4.309800362202, 4.351875077469, SO - 9 4.394700397033, 4.435650310485, 4.478049875988, 4.521400217545, SO - A 4.586049851325, 4.660750016806, 4.736024868864, 4.820024690563, SO - B 4.905799896632, 5.068100019805, 5.268875215324, 5.393025040278, SO - C 5.507824766410, 5.656375020073, 5.816950011097, 5.927249813512, SO - D 5.971674979936, 6.000000000000, 9*0.0D+00/ SO - DATA K_SO/ 61023 - 1 6.72389247D-05, 6.05122417D-02, 1.50619005D-01, 3.79137532D-01, SO - 2 9.36575674D-01, 2.20766478D+00, 3.46499123D+00, 4.60956054D+00, SO - 3 5.26477427D+00, 5.83626304D+00, 6.75786668D+00, 7.52893387D+00, SO - 4 8.14397058D+00, 8.53100225D+00, 8.89962003D+00, 9.19368548D+00, SO - 5 9.47049358D+00, 1.00225576D+01, 1.03847412D+01, 1.07806876D+01, SO - 6 1.10441957D+01, 1.11697735D+01, 1.12828764D+01, 1.13426006D+01, SO - 7 1.13887908D+01, 1.14179899D+01, 1.14341481D+01, 1.14408898D+01, SO - 8 1.14507801D+01, 1.15079131D+01, 1.15672175D+01, 1.16604586D+01, SO - 9 1.17926046D+01, 1.19541152D+01, 1.21529461D+01, 1.23807554D+01, SO - A 1.27441093D+01, 1.31659516D+01, 1.35683997D+01, 1.39783692D+01, SO - B 1.43527284D+01, 1.49527778D+01, 1.55450055D+01, 1.58526545D+01, SO - C 1.61089262D+01, 1.64110063D+01, 1.67109114D+01, 1.69055696D+01, SO - D 1.69819648D+01, 1.70301563D+01, 9*0.0D+00/ SO - DATA TK_ClO/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, ClO - 2 1.052249800869, 1.134150212544, 1.231000043672, 1.340450170659, ClO - 3 1.418975049482, 1.499024969266, 1.576174837381, 1.660199839100, ClO - 4 1.736625174803, 1.818500158289, 1.970249801806, 2.141775050620, ClO - 5 2.393875215706, 2.548849946951, 2.706300200234, 2.917474551802, ClO - 6 3.159174973428, 3.432324916957, 3.545000067801, 3.655649864662, ClO - 7 3.793324728656, 3.912050294901, 4.005550011070, 4.097599867687, ClO - 8 4.138024919464, 4.176599928947, 4.216199958931, 4.252924664801, ClO - 9 4.293824812273, 4.336649766979, 4.378774859581, 4.419775015239, ClO - A 4.459900066851, 4.498225304224, 4.566899981850, 4.642374937590, ClO - B 4.717849793909, 4.799500080844, 4.883249841130, 5.035775023393, ClO - C 5.146975135969, 5.267474933613, 5.385075221754, 5.505724992884, ClO - D 5.701900221280, 5.857500074623, 5.945599821164, 6.000000000000, ClO - E 7*0.0D+00/ ClO - DATA K_ClO/ 61023 - 1 -4.80467445D-05, 5.92845032D-02, 1.47984243D-01, 3.72276282D-01, ClO - 2 9.20296072D-01, 2.17505827D+00, 3.41055641D+00, 4.54690270D+00, ClO - 3 5.22576164D+00, 5.82250522D+00, 6.32185473D+00, 6.79583548D+00, ClO - 4 7.17484608D+00, 7.53591951D+00, 8.10935239D+00, 8.64393705D+00, ClO - 5 9.26459730D+00, 9.57154579D+00, 9.84017890D+00, 1.01455317D+01, ClO - 6 1.04283984D+01, 1.06740366D+01, 1.07553952D+01, 1.08243905D+01, ClO - 7 1.08928098D+01, 1.09319908D+01, 1.09490441D+01, 1.09594335D+01, ClO - 8 1.09659357D+01, 1.09769124D+01, 1.09976963D+01, 1.10315604D+01, ClO - 9 1.10946688D+01, 1.12001442D+01, 1.13511204D+01, 1.15440921D+01, ClO - A 1.17712283D+01, 1.20143616D+01, 1.24824844D+01, 1.29975916D+01, ClO - B 1.34781213D+01, 1.39434673D+01, 1.43607934D+01, 1.49861666D+01, ClO - C 1.53567841D+01, 1.57000360D+01, 1.59924288D+01, 1.62609503D+01, ClO - D 1.66513277D+01, 1.69339874D+01, 1.70868249D+01, 1.71791827D+01, ClO - E 7*0.0D+00/ ClO - DATA TK_KO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, KO - 2 1.050275130303, 1.129075095534, 1.221874819265, 1.327599870311, KO - 3 1.402200138363, 1.479049989797, 1.553349792476, 1.633125189010, KO - 4 1.782699790603, 1.929399813751, 2.056475061795, 2.187150038006, KO - 5 2.270200419686, 2.353649763216, 2.533075174269, 2.690474685669, KO - 6 2.863974940757, 3.031600083397, 3.251324781487, 3.348150002496, KO - 7 3.446975106199, 3.543049649562, 3.634825175938, 3.679900275454, KO - 8 3.719175077909, 3.799900166605, 3.849775322617, 3.897874964956, KO - 9 3.956125175563, 4.003374756428, 4.057674916303, 4.112775156743, KO - A 4.181450060706, 4.246300186553, 4.295674952479, 4.352574967176, KO - B 4.392674963998, 4.436525170557, 4.504174935470, 4.572525213242, KO - C 4.626999670068, 4.683550114831, 4.747550407244, 4.812475010126, KO - D 4.944799740981, 5.136424988360, 5.381949789754, 5.585349976780, KO - E 5.776324893924, 5.911450159666, 5.965525065745, 6.000000000000, KO - F 3*0.0D+00/ KO - DATA K_KO/ 61023 - 1 4.75750096D-05, 5.59895962D-02, 1.37662285D-01, 3.46169791D-01, KO - 2 8.56851508D-01, 2.03151919D+00, 3.19237979D+00, 4.27763369D+00, KO - 3 4.92017814D+00, 5.49474865D+00, 5.97952988D+00, 6.43554248D+00, KO - 4 7.14957591D+00, 7.71847687D+00, 8.13295079D+00, 8.49222049D+00, KO - 5 8.68595361D+00, 8.85464277D+00, 9.14143984D+00, 9.32976740D+00, KO - 6 9.49424385D+00, 9.62645061D+00, 9.77587995D+00, 9.83635323D+00, KO - 7 9.89674781D+00, 9.95747540D+00, 1.00246771D+01, 1.00659891D+01, KO - 8 1.01105268D+01, 1.02449692D+01, 1.03690169D+01, 1.05209936D+01, KO - 9 1.07381165D+01, 1.09287305D+01, 1.11510543D+01, 1.13713540D+01, KO - A 1.16323244D+01, 1.18662663D+01, 1.20420214D+01, 1.22528783D+01, KO - B 1.24139985D+01, 1.26068663D+01, 1.29381554D+01, 1.32977697D+01, KO - C 1.35859542D+01, 1.38760372D+01, 1.41868131D+01, 1.44806794D+01, KO - D 1.50158944D+01, 1.56673350D+01, 1.63493230D+01, 1.68233416D+01, KO - E 1.72161325D+01, 1.74719852D+01, 1.75703943D+01, 1.76321159D+01, KO - F 3*0.0D+00/ KO - DATA TK_CaO/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CaO - 2 1.050600076092, 1.129700113224, 1.224149875250, 1.330999954829, CaO - 3 1.404125178115, 1.478124965865, 1.624349987912, 1.781624938192, CaO - 4 1.938725027482, 2.053224920885, 2.170774931041, 2.276049851216, CaO - 5 2.380275080349, 2.526049839555, 2.683375068147, 2.972424867632, CaO - 6 3.073225100491, 3.175750063980, 3.275549740188, 3.358949828469, CaO - 7 3.423524889431, 3.488574994351, 3.575074816915, 3.662525377273, CaO - 8 3.782600250602, 3.835849904129, 3.888099934403, 3.931949973441, CaO - 9 3.970600168369, 4.034649918555, 4.081550256831, 4.127849660671, CaO - A 4.177074849944, 4.221924935021, 4.266300130741, 4.358074966029, CaO - B 4.393600161804, 4.432524886140, 4.467349769161, 4.500424938256, CaO - C 4.573225094847, 4.630500041967, 4.689849617333, 4.757599723201, CaO - D 4.826475105612, 4.963424818386, 5.169124880020, 5.297374685700, CaO - E 5.419950062831, 5.599325249520, 5.793974857101, 5.917149594488, CaO - F 5.967749793933, 6.000000000000, 1*0.0D+00/ CaO - DATA K_CaO/ 61023 - 1 1.04525359D-05, 5.53726964D-02, 1.35990068D-01, 3.41960371D-01, CaO - 2 8.46453554D-01, 2.00341226D+00, 3.16094011D+00, 4.23321901D+00, CaO - 3 4.84959331D+00, 5.39353757D+00, 6.28003203D+00, 7.02664924D+00, CaO - 4 7.62799226D+00, 8.00410691D+00, 8.35029445D+00, 8.63210826D+00, CaO - 5 8.88745928D+00, 9.20643183D+00, 9.50136971D+00, 9.92177980D+00, CaO - 6 1.00373334D+01, 1.01402860D+01, 1.02230352D+01, 1.02716112D+01, CaO - 7 1.02907346D+01, 1.02913051D+01, 1.02682647D+01, 1.02383548D+01, CaO - 8 1.02495239D+01, 1.02967029D+01, 1.03796782D+01, 1.04805940D+01, CaO - 9 1.05921903D+01, 1.08132568D+01, 1.09921129D+01, 1.11736188D+01, CaO - A 1.13661601D+01, 1.15391016D+01, 1.17087412D+01, 1.20721828D+01, CaO - B 1.22260909D+01, 1.24076545D+01, 1.25818617D+01, 1.27560547D+01, CaO - C 1.31559306D+01, 1.34706195D+01, 1.37844791D+01, 1.41203290D+01, CaO - D 1.44346918D+01, 1.49827377D+01, 1.56499090D+01, 1.59963060D+01, CaO - E 1.62914657D+01, 1.66770772D+01, 1.70521565D+01, 1.72734473D+01, CaO - F 1.73616339D+01, 1.74171337D+01, 1*0.0D+00/ CaO - DATA TK_ScO/ 61023 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022200013501, ScO - 2 1.056724872297, 1.145700000772, 1.251575049025, 1.370249888353, ScO - 3 1.463200114928, 1.557074873254, 1.645349992055, 1.734525127089, ScO - 4 1.818875166840, 1.902425130537, 1.979449992733, 2.057224941263, ScO - 5 2.191674948422, 2.323325103499, 2.604474632073, 2.801549928088, ScO - 6 3.018625160486, 3.207025347673, 3.365324818990, 3.501899668569, ScO - 7 3.646650161406, 3.722349864201, 3.799675119125, 3.897225074148, ScO - 8 4.022575045412, 4.117700256616, 4.204674980168, 4.279274861110, ScO - 9 4.358599880551, 4.421774771800, 4.461599779661, 4.500025005960, ScO - A 4.548874965586, 4.604424631003, 4.680675192041, 4.756199918689, ScO - B 4.849000161069, 4.944799740981, 5.113025102514, 5.304775262457, ScO - C 5.491450080787, 5.646550187352, 5.827850270667, 5.931050128548, ScO - D 5.973149977475, 6.000000000000, 9*0.0D+00/ ScO - DATA K_ScO/ 61023 - 1 8.76196546D-05, 6.28119424D-02, 1.59231276D-01, 4.01595101D-01, ScO - 2 9.89889474D-01, 2.32452766D+00, 3.62627481D+00, 4.79420735D+00, ScO - 3 5.54078703D+00, 6.17696506D+00, 6.68920814D+00, 7.14060957D+00, ScO - 4 7.52087465D+00, 7.86399528D+00, 8.15787613D+00, 8.43727474D+00, ScO - 5 8.88585143D+00, 9.28626002D+00, 1.00124760D+01, 1.04138144D+01, ScO - 6 1.07598725D+01, 1.09930407D+01, 1.11527566D+01, 1.12756887D+01, ScO - 7 1.14148155D+01, 1.15023276D+01, 1.16058356D+01, 1.17542714D+01, ScO - 8 1.19646518D+01, 1.21329822D+01, 1.22920694D+01, 1.24392027D+01, ScO - 9 1.26280439D+01, 1.28234831D+01, 1.29718525D+01, 1.31316017D+01, ScO - A 1.33515284D+01, 1.36126644D+01, 1.39695948D+01, 1.43061023D+01, ScO - B 1.46872757D+01, 1.50424652D+01, 1.55826958D+01, 1.60955288D+01, ScO - C 1.65191518D+01, 1.68318454D+01, 1.71667856D+01, 1.73470259D+01, ScO - D 1.74188914D+01, 1.74642873D+01, 9*0.0D+00/ ScO - DATA TK_TiO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, TiO - 2 1.053499782365, 1.136824925737, 1.235525131770, 1.351874958946, TiO - 3 1.484500130156, 1.639299850977, 1.798575153889, 1.953724883041, TiO - 4 2.053625006058, 2.156725121680, 2.259200059782, 2.356499861152, TiO - 5 2.609099802089, 2.777450132079, 2.955700074342, 3.117625269184, TiO - 6 3.250574906405, 3.422799734110, 3.550775068830, 3.644025241838, TiO - 7 3.735774816918, 3.928149924424, 4.061150225794, 4.116575100761, TiO - 8 4.173099784416, 4.223750107013, 4.272475055381, 4.352050050148, TiO - 9 4.385525133258, 4.420824926410, 4.461649771209, 4.500050001728, TiO - A 4.551100013392, 4.608224967594, 4.684225263466, 4.761000053586, TiO - B 4.844550169137, 4.928875071732, 5.120525004293, 5.297799726051, TiO - C 5.479749571726, 5.640750222372, 5.827825274564, 5.931025132616, TiO - D 5.973149977475, 6.000000000000, 9*0.0D+00/ TiO - DATA K_TiO/ 61023 - 1 3.18791576D-05, 6.12421516D-02, 1.52489182D-01, 3.83896507D-01, TiO - 2 9.48779757D-01, 2.23039118D+00, 3.49011515D+00, 4.68797429D+00, TiO - 3 5.76080398D+00, 6.71965406D+00, 7.47378100D+00, 8.06307062D+00, TiO - 4 8.39516508D+00, 8.71230730D+00, 9.00806991D+00, 9.27326751D+00, TiO - 5 9.88641494D+00, 1.02257514D+01, 1.05227376D+01, 1.07437351D+01, TiO - 6 1.08994853D+01, 1.10875620D+01, 1.12355853D+01, 1.13561090D+01, TiO - 7 1.14882776D+01, 1.18067404D+01, 1.20484192D+01, 1.21506171D+01, TiO - 8 1.22547977D+01, 1.23492125D+01, 1.24441618D+01, 1.26238561D+01, TiO - 9 1.27156966D+01, 1.28265630D+01, 1.29736095D+01, 1.31284580D+01, TiO - A 1.33519624D+01, 1.36132585D+01, 1.39587619D+01, 1.42904648D+01, TiO - B 1.46247194D+01, 1.49332451D+01, 1.55393361D+01, 1.60063916D+01, TiO - C 1.64182821D+01, 1.67424461D+01, 1.70868127D+01, 1.72663351D+01, TiO - D 1.73379862D+01, 1.73832280D+01, 9*0.0D+00/ TiO - DATA TK_VO/ 61023 - 1 1.000000000000, 1.003500068803, 1.008950204268, 1.022850030735, VO - 2 1.058374916452, 1.150025097841, 1.258925189980, 1.380525115998, VO - 3 1.475424903357, 1.572575197676, 1.660899864290, 1.747749954526, VO - 4 1.840150151337, 1.930449835661, 2.015700223989, 2.102275001917, VO - 5 2.234974679934, 2.359899663018, 2.613325055264, 2.771025303424, VO - 6 2.970000270844, 3.143350101545, 3.297499660375, 3.490399846608, VO - 7 3.634750160639, 3.821474999976, 3.958750260095, 4.060600310650, VO - 8 4.159199981455, 4.209125188163, 4.260650107423, 4.353099878152, VO - 9 4.389025141911, 4.428575002101, 4.491750142602, 4.549375070889, VO - A 4.604499618260, 4.674975201448, 4.754124934384, 4.838174763648, VO - B 4.922949750782, 5.112150114863, 5.304725251504, 5.495725026663, VO - C 5.648749816064, 5.826925206699, 5.930950144821, 6.000000000000, VO - D 11*0.0D+00/ VO - DATA K_VO/ 61023 - 1 6.54564387D-05, 6.26040767D-02, 1.59064179D-01, 4.00127125D-01, VO - 2 9.85224808D-01, 2.30970877D+00, 3.59355061D+00, 4.73627760D+00, VO - 3 5.46269756D+00, 6.08999561D+00, 6.58052051D+00, 7.00618070D+00, VO - 4 7.41300563D+00, 7.77722674D+00, 8.09917266D+00, 8.40988284D+00, VO - 5 8.86159979D+00, 9.26285957D+00, 9.99332185D+00, 1.03780595D+01, VO - 6 1.07892282D+01, 1.10944885D+01, 1.13318020D+01, 1.15888693D+01, VO - 7 1.17611894D+01, 1.19875523D+01, 1.21786319D+01, 1.23363078D+01, VO - 8 1.24970396D+01, 1.25813011D+01, 1.26729978D+01, 1.28692522D+01, VO - 9 1.29656159D+01, 1.30894369D+01, 1.33258106D+01, 1.35723641D+01, VO - A 1.38207649D+01, 1.41375977D+01, 1.44768262D+01, 1.48099449D+01, VO - B 1.51166496D+01, 1.57073810D+01, 1.62045997D+01, 1.66253048D+01, VO - C 1.69266578D+01, 1.72505340D+01, 1.74300925D+01, 1.75463625D+01, VO - D 11*0.0D+00/ VO - DATA TK_CrO/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CrO - 2 1.050575080262, 1.129675112516, 1.224199876752, 1.331074956322, CrO - 3 1.402475143844, 1.474849891048, 1.615274796349, 1.766199897142, CrO - 4 1.918925045081, 2.047699689456, 2.182499886938, 2.310275382841, CrO - 5 2.429350154681, 2.705925123405, 2.853249823364, 3.005150085385, CrO - 6 3.117525285940, 3.224450274809, 3.402925093227, 3.531550065061, CrO - 7 3.623200307239, 3.706700276977, 3.805550202132, 3.878774852105, CrO - 8 3.938049925131, 3.995149916736, 4.074749837124, 4.165524876662, CrO - 9 4.218424922685, 4.271225254261, 4.338899910028, 4.404449821495, CrO - A 4.446975106199, 4.485774830574, 4.543749811773, 4.592849818334, CrO - B 4.652575156321, 4.710999880844, 4.781475041192, 4.852524955801, CrO - C 5.004349967038, 5.196775080746, 5.320774865842, 5.438299866181, CrO - D 5.611975074365, 5.803474978461, 5.920999915439, 5.969275114709, CrO - E 6.000000000000, 6*0.0D+00/ CrO - DATA K_CrO/ 61023 - 1 -3.22929855D-05, 5.50632345D-02, 1.35292601D-01, 3.40273664D-01, CrO - 2 8.41962585D-01, 1.99353477D+00, 3.14664172D+00, 4.21428900D+00, CrO - 3 4.81441683D+00, 5.34658700D+00, 6.20339847D+00, 6.93046905D+00, CrO - 4 7.52609400D+00, 7.95366047D+00, 8.34914229D+00, 8.68556333D+00, CrO - 5 8.96993617D+00, 9.52665408D+00, 9.76455371D+00, 9.97084532D+00, CrO - 6 1.01014522D+01, 1.02120976D+01, 1.03839557D+01, 1.05174906D+01, CrO - 7 1.06257431D+01, 1.07373047D+01, 1.08928583D+01, 1.10320056D+01, CrO - 8 1.11628731D+01, 1.13043186D+01, 1.15223858D+01, 1.17906165D+01, CrO - 9 1.19533473D+01, 1.21218899D+01, 1.23557719D+01, 1.26173489D+01, CrO - A 1.28114528D+01, 1.30045903D+01, 1.33131072D+01, 1.35820381D+01, CrO - B 1.39051543D+01, 1.42079362D+01, 1.45493642D+01, 1.48653721D+01, CrO - C 1.54523424D+01, 1.60571446D+01, 1.63862242D+01, 1.66659625D+01, CrO - D 1.70369343D+01, 1.74047820D+01, 1.76156838D+01, 1.76998333D+01, CrO - E 1.77527435D+01, 6*0.0D+00/ CrO - DATA TK_MnO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MnO - 2 1.050425105283, 1.129200099072, 1.223174845946, 1.329799929532, MnO - 3 1.403700169282, 1.476599929596, 1.610400147334, 1.774725087413, MnO - 4 1.919450060017, 2.023599843908, 2.132874775569, 2.233649902416, MnO - 5 2.334125182113, 2.538900148588, 2.700399894314, 2.889600265232, MnO - 6 3.077825301431, 3.328900113494, 3.410850014519, 3.496875281942, MnO - 7 3.584975048578, 3.669800019093, 3.790099961011, 3.845100253467, MnO - 8 3.902575133052, 3.964325013249, 4.020325418707, 4.105049558994, MnO - 9 4.184875399314, 4.240399878022, 4.287725333302, 4.351550128209, MnO - A 4.401224882452, 4.443424947071, 4.483599902366, 4.540524885996, MnO - B 4.603824732951, 4.653549985148, 4.705925121265, 4.773724820637, MnO - C 4.842449744496, 4.993725087596, 5.191199840615, 5.314499657260, MnO - D 5.434475323374, 5.647425038330, 5.809550336930, 5.928725030555, MnO - E 5.972074911334, 6.000000000000, 5*0.0D+00/ MnO - DATA K_MnO/ 61023 - 1 -2.28676108D-05, 5.52093665D-02, 1.36282716D-01, 3.42565461D-01, MnO - 2 8.48353128D-01, 2.00769343D+00, 3.16730414D+00, 4.24519000D+00, MnO - 3 4.87221314D+00, 5.41163268D+00, 6.23697959D+00, 7.03306944D+00, MnO - 4 7.59787980D+00, 7.94973163D+00, 8.28244934D+00, 8.56259062D+00, MnO - 5 8.81995953D+00, 9.28221330D+00, 9.58878763D+00, 9.88552803D+00, MnO - 6 1.01225669D+01, 1.03696088D+01, 1.04373677D+01, 1.05038026D+01, MnO - 7 1.05699251D+01, 1.06381081D+01, 1.07654795D+01, 1.08462802D+01, MnO - 8 1.09513917D+01, 1.10897807D+01, 1.12371100D+01, 1.14920161D+01, MnO - 9 1.17556751D+01, 1.19480241D+01, 1.21188856D+01, 1.23672361D+01, MnO - A 1.25833818D+01, 1.27867246D+01, 1.29963481D+01, 1.33120540D+01, MnO - B 1.36715696D+01, 1.39486656D+01, 1.42287699D+01, 1.45686307D+01, MnO - C 1.48853138D+01, 1.54904166D+01, 1.61273803D+01, 1.64607013D+01, MnO - D 1.67504494D+01, 1.72043497D+01, 1.75140242D+01, 1.77281187D+01, MnO - E 1.78037834D+01, 1.78519857D+01, 5*0.0D+00/ MnO - DATA TK_FeO/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, FeO - 2 1.051324955161, 1.131525150993, 1.227899954204, 1.336700074900, FeO - 3 1.409249829071, 1.481875069175, 1.622599936272, 1.776150117749, FeO - 4 1.930049826220, 2.064999592864, 2.215250113188, 2.337499629623, FeO - 5 2.458800238503, 2.584250168693, 2.794549968538, 2.941524908528, FeO - 6 3.107625064084, 3.205224972775, 3.302324799749, 3.528749945511, FeO - 7 3.701875201837, 3.829774963730, 3.959925059537, 4.063649811150, FeO - 8 4.133975019992, 4.197575221985, 4.241175042971, 4.282975198240, FeO - 9 4.345550180432, 4.400399699415, 4.442400080380, 4.481974977557, FeO - A 4.537075293443, 4.602699924104, 4.659824891764, 4.719325113101, FeO - B 4.790574871616, 4.862725164086, 5.017824982684, 5.123500255997, FeO - C 5.237325148576, 5.366725131697, 5.498625233888, 5.641275130617, FeO - D 5.809050228514, 5.924400058561, 5.970575168592, 6.000000000000, FeO - E 7*0.0D+00/ FeO - DATA K_FeO/ 61023 - 1 1.03126664D-04, 5.62908003D-02, 1.38773404D-01, 3.49108486D-01, FeO - 2 8.63979801D-01, 2.04203810D+00, 3.22457854D+00, 4.31362633D+00, FeO - 3 4.92280981D+00, 5.45562861D+00, 6.31213660D+00, 7.04887493D+00, FeO - 4 7.64613948D+00, 8.09245677D+00, 8.53373510D+00, 8.86426631D+00, FeO - 5 9.17456874D+00, 9.47870160D+00, 9.94082893D+00, 1.02187623D+01, FeO - 6 1.04834373D+01, 1.06151771D+01, 1.07309982D+01, 1.09645009D+01, FeO - 7 1.11441358D+01, 1.13057355D+01, 1.15199986D+01, 1.17380366D+01, FeO - 8 1.19099568D+01, 1.20796686D+01, 1.22033021D+01, 1.23285700D+01, FeO - 9 1.25346803D+01, 1.27430199D+01, 1.29243530D+01, 1.31118417D+01, FeO - A 1.33923417D+01, 1.37379722D+01, 1.40339633D+01, 1.43281755D+01, FeO - B 1.46561447D+01, 1.49599291D+01, 1.55246717D+01, 1.58517027D+01, FeO - C 1.61630840D+01, 1.64770797D+01, 1.67642570D+01, 1.70476889D+01, FeO - D 1.73557175D+01, 1.75562758D+01, 1.76346109D+01, 1.76840325D+01, FeO - E 7*0.0D+00/ FeO - DATA TK_NiO/ 61023 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, NiO - 2 1.055049818759, 1.141199898656, 1.244849875204, 1.360900152895, NiO - 3 1.443025129018, 1.525850118500, 1.605300027865, 1.689625058374, NiO - 4 1.846774840064, 2.003299755280, 2.117575277863, 2.230149580211, NiO - 5 2.383950004652, 2.545899920294, 2.742175242886, 2.883924995149, NiO - 6 3.066924997475, 3.270275414922, 3.423974985836, 3.584875065627, NiO - 7 3.688874782085, 3.774724663282, 3.864899801256, 3.938974772132, NiO - 8 4.005425031312, 4.109024814613, 4.187000093496, 4.256074952126, NiO - 9 4.348750113659, 4.398474865720, 4.440699718885, 4.482450078949, NiO - A 4.540724849492, 4.607925019210, 4.668149681535, 4.730874723728, NiO - B 4.808925184884, 4.887249847757, 5.069974695235, 5.260400173624, NiO - C 5.383274862985, 5.498425264866, 5.660624985802, 5.813849777096, NiO - D 5.926124999240, 5.971375031388, 6.000000000000, 8*0.0D+00/ NiO - DATA K_NiO/ 61023 - 1 2.75411358D-05, 6.65540111D-02, 1.67675889D-01, 4.22926318D-01, NiO - 2 1.04312525D+00, 2.45122602D+00, 3.84424323D+00, 5.09491443D+00, NiO - 3 5.82370960D+00, 6.45330626D+00, 6.97518768D+00, 7.45722743D+00, NiO - 4 8.20608740D+00, 8.81962785D+00, 9.21288948D+00, 9.56622630D+00, NiO - 5 9.99981359D+00, 1.03968089D+01, 1.08041269D+01, 1.10580824D+01, NiO - 6 1.13479053D+01, 1.16275385D+01, 1.18110602D+01, 1.19766081D+01, NiO - 7 1.20677631D+01, 1.21341506D+01, 1.21993175D+01, 1.22557354D+01, NiO - 8 1.23155028D+01, 1.24416891D+01, 1.25726767D+01, 1.27185188D+01, NiO - 9 1.29704762D+01, 1.31426597D+01, 1.33131591D+01, 1.35023003D+01, NiO - A 1.37909167D+01, 1.41381553D+01, 1.44447874D+01, 1.47490141D+01, NiO - B 1.50997301D+01, 1.54195830D+01, 1.60551944D+01, 1.65911871D+01, NiO - C 1.68885772D+01, 1.71421509D+01, 1.74686865D+01, 1.77533017D+01, NiO - D 1.79512501D+01, 1.80290372D+01, 1.80777336D+01, 8*0.0D+00/ NiO - DATA TK_CuO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, CuO - 2 1.050225138643, 1.128850089166, 1.221824818753, 1.327699873002, CuO - 3 1.401800130390, 1.477699954869, 1.628025076895, 1.775450102022, CuO - 4 1.921950122405, 2.059950417985, 2.198475051059, 2.553600010081, CuO - 5 2.919374943695, 3.194374804573, 3.372225350943, 3.564074723965, CuO - 6 3.630824983321, 3.702825280622, 3.791074794844, 3.877974677688, CuO - 7 3.963674867263, 4.043899832126, 4.096375028204, 4.144900433330, CuO - 8 4.224850343076, 4.277350129256, 4.365649902864, 4.414725013972, CuO - 9 4.462899713586, 4.538125285975, 4.586899717412, 4.644750390938, CuO - A 4.705249980720, 4.779599800135, 4.854974546942, 5.018650168508, CuO - B 5.116950181148, 5.225825244788, 5.356674891008, 5.481999959403, CuO - C 5.639125159297, 5.806725020971, 5.923299826816, 5.970125245770, CuO - D 6.000000000000, 10*0.0D+00/ CuO - DATA K_CuO/ 61023 - 1 -4.63628251D-05, 5.32215039D-02, 1.30572392D-01, 3.29147244D-01, CuO - 2 8.15222791D-01, 1.93260924D+00, 3.04259397D+00, 4.08095690D+00, CuO - 3 4.69187824D+00, 5.23654990D+00, 6.12303097D+00, 6.80769008D+00, CuO - 4 7.36198744D+00, 7.80056698D+00, 8.17602248D+00, 8.90129769D+00, CuO - 5 9.38126967D+00, 9.62637583D+00, 9.75038426D+00, 9.87293877D+00, CuO - 6 9.91928208D+00, 9.97403764D+00, 1.00485387D+01, 1.01304881D+01, CuO - 7 1.02254906D+01, 1.03422819D+01, 1.04437358D+01, 1.05605167D+01, CuO - 8 1.08035735D+01, 1.09950751D+01, 1.13741918D+01, 1.16207908D+01, CuO - 9 1.18890149D+01, 1.23456927D+01, 1.26512432D+01, 1.30081011D+01, CuO - A 1.33646352D+01, 1.37716750D+01, 1.41469861D+01, 1.48423389D+01, CuO - B 1.51933469D+01, 1.55358069D+01, 1.58962865D+01, 1.62013795D+01, CuO - C 1.65431211D+01, 1.68721466D+01, 1.70856889D+01, 1.71687457D+01, CuO - D 1.72210375D+01, 10*0.0D+00/ CuO - DATA TK_GaO/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, GaO - 2 1.051149984351, 1.131100142834, 1.227024934588, 1.335550058079, GaO - 3 1.409599839033, 1.483850116274, 1.628650087740, 1.779850215302, GaO - 4 1.932049873423, 2.062425000898, 2.192400103767, 2.375199973723, GaO - 5 2.527500137634, 2.622225355852, 2.709650110665, 2.918874838120, GaO - 6 3.075174848641, 3.231274803420, 3.467049792113, 3.678650002960, GaO - 7 3.763374984532, 3.853574778879, 3.924775141418, 3.984699698419, GaO - 8 4.037150308090, 4.079724980223, 4.120074887284, 4.181750010560, GaO - 9 4.246350197261, 4.297349664762, 4.365924964096, 4.422374674151, GaO - A 4.459300167257, 4.495274941392, 4.538900160257, 4.589325002848, GaO - B 4.653425007093, 4.718499934570, 4.780549849331, 4.838349803111, GaO - C 5.012074880478, 5.168874828493, 5.337574646676, 5.686650148799, GaO - D 5.884075028790, 5.954300045749, 6.000000000000, 8*0.0D+00/ GaO - DATA K_GaO/ 61023 - 1 -1.94709335D-05, 5.58261895D-02, 1.38459200D-01, 3.48749177D-01, GaO - 2 8.62570506D-01, 2.03963736D+00, 3.22004018D+00, 4.31008219D+00, GaO - 3 4.93321830D+00, 5.47754126D+00, 6.35404103D+00, 7.07484623D+00, GaO - 4 7.66361130D+00, 8.09353077D+00, 8.47318968D+00, 8.94606761D+00, GaO - 5 9.30134193D+00, 9.50979772D+00, 9.69439944D+00, 1.00982577D+01, GaO - 6 1.03555276D+01, 1.05715632D+01, 1.08285626D+01, 1.10010299D+01, GaO - 7 1.10580552D+01, 1.11167668D+01, 1.11710951D+01, 1.12341408D+01, GaO - 8 1.13122853D+01, 1.13960023D+01, 1.14927406D+01, 1.16684919D+01, GaO - 9 1.18779341D+01, 1.20567091D+01, 1.23198965D+01, 1.25649801D+01, GaO - A 1.27412139D+01, 1.29233348D+01, 1.31532446D+01, 1.34229329D+01, GaO - B 1.37587566D+01, 1.40816525D+01, 1.43688713D+01, 1.46182946D+01, GaO - C 1.52773408D+01, 1.57814311D+01, 1.62518007D+01, 1.70492032D+01, GaO - D 1.74274058D+01, 1.75536370D+01, 1.76339583D+01, 8*0.0D+00/ GaO - DATA TK_GeO/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, GeO - 2 1.051949850910, 1.133150186585, 1.230975042970, 1.341050179254, GeO - 3 1.414899948077, 1.489724828419, 1.635900091130, 1.792650031889, GeO - 4 1.940700063886, 2.227449951548, 2.331725301778, 2.441124818589, GeO - 5 2.535249905930, 2.628574811467, 2.791574704244, 2.947525220080, GeO - 6 3.128349761543, 3.323899986250, 3.472449841861, 3.617850230537, GeO - 7 3.733174972990, 3.831250194112, 3.900649756323, 3.972849919983, GeO - 8 4.033525109479, 4.088824909849, 4.131699840616, 4.172099724225, GeO - 9 4.285649980955, 4.366925186758, 4.430425236180, 4.495449979376, GeO - A 4.545150072708, 4.596225052349, 4.657775212572, 4.719700194252, GeO - B 4.797724701481, 4.876074819983, 5.047149713587, 5.246250146978, GeO - C 5.373275299324, 5.492575297323, 5.655999939073, 5.810850285277, GeO - D 5.924975179701, 5.970925108565, 6.000000000000, 8*0.0D+00/ GeO - DATA K_GeO/ 61023 - 1 7.25266627D-05, 5.72367251D-02, 1.41816026D-01, 3.56664706D-01, GeO - 2 8.82111799D-01, 2.08308043D+00, 3.28846767D+00, 4.39176531D+00, GeO - 3 5.01113275D+00, 5.55771830D+00, 6.43821149D+00, 7.17868709D+00, GeO - 4 7.74665929D+00, 8.63562460D+00, 8.92449421D+00, 9.22221540D+00, GeO - 5 9.47648301D+00, 9.72572951D+00, 1.01449163D+01, 1.05110929D+01, GeO - 6 1.08756679D+01, 1.11949803D+01, 1.13954028D+01, 1.15659282D+01, GeO - 7 1.16842368D+01, 1.17662956D+01, 1.18073506D+01, 1.18325269D+01, GeO - 8 1.18467870D+01, 1.18686347D+01, 1.19020595D+01, 1.19524191D+01, GeO - 9 1.21956447D+01, 1.24518088D+01, 1.27037480D+01, 1.30081640D+01, GeO - A 1.32622621D+01, 1.35303572D+01, 1.38492355D+01, 1.41555731D+01, GeO - B 1.45138716D+01, 1.48411296D+01, 1.54538963D+01, 1.60304070D+01, GeO - C 1.63432929D+01, 1.66089745D+01, 1.69401789D+01, 1.72288736D+01, GeO - D 1.74304383D+01, 1.75094989D+01, 1.75589890D+01, 8*0.0D+00/ GeO - DATA TK_AsO/ 61023 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, AsO - 2 1.055724840334, 1.142999934875, 1.247324927563, 1.364074930224, AsO - 3 1.444675171442, 1.525875119088, 1.602649958288, 1.684524919748, AsO - 4 1.847724857216, 2.018925234113, 2.193924889577, 2.351975049095, AsO - 5 2.472649898998, 2.596624999588, 2.753174730986, 2.886399996794, AsO - 6 3.084275168639, 3.248700225447, 3.410800003653, 3.541699667840, AsO - 7 3.647649992352, 3.717124793120, 3.787900327050, 3.932999988249, AsO - 8 4.009475124577, 4.094400125338, 4.173274822238, 4.254099932435, AsO - 9 4.305750176967, 4.355324621449, 4.400474716054, 4.445849865637, AsO - A 4.490924963905, 4.536175094562, 4.607100002888, 4.690399677271, AsO - B 4.774774642934, 4.855399629374, 4.936550156068, 5.101550110298, AsO - C 5.302599786011, 5.500774884765, 5.650999819655, 5.825950005716, AsO - D 5.930950144821, 5.973099966781, 6.000000000000, 8*0.0D+00/ AsO - DATA K_AsO/ 61023 - 1 2.05017059D-05, 6.21866442D-02, 1.57350296D-01, 3.96758969D-01, AsO - 2 9.79035750D-01, 2.30066971D+00, 3.59958066D+00, 4.76652222D+00, AsO - 3 5.43217125D+00, 6.00968599D+00, 6.48445031D+00, 6.92778265D+00, AsO - 4 7.66272923D+00, 8.28457676D+00, 8.81712125D+00, 9.23366570D+00, AsO - 5 9.51590718D+00, 9.77224926D+00, 1.00427263D+01, 1.02262153D+01, AsO - 6 1.04334572D+01, 1.05645584D+01, 1.06732984D+01, 1.07581656D+01, AsO - 7 1.08340300D+01, 1.08900901D+01, 1.09523439D+01, 1.10836101D+01, AsO - 8 1.11427236D+01, 1.11937482D+01, 1.12358295D+01, 1.12985891D+01, AsO - 9 1.13659545D+01, 1.14624508D+01, 1.15842439D+01, 1.17415847D+01, AsO - A 1.19292837D+01, 1.21410967D+01, 1.24967155D+01, 1.29154259D+01, AsO - B 1.33150826D+01, 1.36652398D+01, 1.39856897D+01, 1.45490551D+01, AsO - C 1.51101606D+01, 1.55699678D+01, 1.58771494D+01, 1.62047519D+01, AsO - D 1.63902678D+01, 1.64629329D+01, 1.65088373D+01, 8*0.0D+00/ AsO - DATA TK_SeO/ 61023 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeO - 2 1.052199809209, 1.133875205406, 1.231000043672, 1.341325183193, SeO - 3 1.415624963749, 1.490624793095, 1.632950184032, 1.788049914782, SeO - 4 1.952249844297, 2.093249899431, 2.245499985415, 2.388349988442, SeO - 5 2.525274680236, 2.745725043650, 2.889175175470, 3.025499731572, SeO - 6 3.152650137798, 3.314974587663, 3.431500050466, 3.668524763217, SeO - 7 3.893250092716, 3.977524967583, 4.063474842553, 4.146100268659, SeO - 8 4.225600275550, 4.276224887627, 4.327700303544, 4.377299618318, SeO - 9 4.425725062353, 4.476000207968, 4.531450050648, 4.583425288670, SeO - A 4.659574930887, 4.740849951642, 4.815599714817, 4.888975124616, SeO - B 5.063999745356, 5.261574971082, 5.493700099475, 5.646125259735, SeO - C 5.817975049020, 5.927399788748, 5.971749967073, 6.000000000000, SeO - D 11*0.0D+00/ SeO - DATA K_SeO/ 61023 - 1 3.33692606D-06, 5.87300880D-02, 1.46072144D-01, 3.68090352D-01, SeO - 2 9.10162304D-01, 2.14931313D+00, 3.37647185D+00, 4.51000393D+00, SeO - 3 5.14777922D+00, 5.70765255D+00, 6.58407632D+00, 7.32877324D+00, SeO - 4 7.94720933D+00, 8.37971368D+00, 8.77553639D+00, 9.09865783D+00, SeO - 5 9.37365360D+00, 9.75261962D+00, 9.96215141D+00, 1.01409384D+01, SeO - 6 1.02939582D+01, 1.04710455D+01, 1.05843128D+01, 1.07775379D+01, SeO - 7 1.09094338D+01, 1.09424982D+01, 1.09693764D+01, 1.10010108D+01, SeO - 8 1.10626145D+01, 1.11344337D+01, 1.12451543D+01, 1.13946971D+01, SeO - 9 1.15835582D+01, 1.18201577D+01, 1.21153618D+01, 1.24079356D+01, SeO - A 1.28358797D+01, 1.32671664D+01, 1.36307777D+01, 1.39557558D+01, SeO - B 1.46170115D+01, 1.52134992D+01, 1.57787855D+01, 1.60981231D+01, SeO - C 1.64260457D+01, 1.66222158D+01, 1.66995668D+01, 1.67482761D+01, SeO - D 11*0.0D+00/ SeO - DATA TK_BrO/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, BrO - 2 1.051149984351, 1.131200144754, 1.225699912478, 1.332949996459, BrO - 3 1.406774900203, 1.481150047986, 1.626225036832, 1.779450203860, BrO - 4 1.944400150867, 2.107775013028, 2.269450339558, 2.499924994313, BrO - 5 2.595750147192, 2.709525130167, 2.861474957079, 3.057849958124, BrO - 6 3.191624917663, 3.342724787512, 3.492875255185, 3.627924665914, BrO - 7 3.746250146932, 3.864549859042, 3.964300007634, 4.056600033923, BrO - 8 4.135500152420, 4.212249662766, 4.259250062171, 4.307374903160, BrO - 9 4.356174792699, 4.403325019859, 4.452200276237, 4.511150036372, BrO - A 4.564549666045, 4.602474962526, 4.641800034508, 4.723475064290, BrO - B 4.798774925893, 4.872250385175, 5.047174709416, 5.147650022676, BrO - C 5.253774848789, 5.377599614551, 5.490649905759, 5.643825199972, BrO - D 5.814099736632, 5.925925032259, 5.971150069976, 6.000000000000, BrO - E 7*0.0D+00/ BrO - DATA K_BrO/ 61023 - 1 -4.94384444D-05, 5.59126248D-02, 1.38717795D-01, 3.49445452D-01, BrO - 2 8.64333231D-01, 2.04517939D+00, 3.21178101D+00, 4.29523928D+00, BrO - 3 4.92086755D+00, 5.46988314D+00, 6.35347146D+00, 7.08671629D+00, BrO - 4 7.72130347D+00, 8.24575536D+00, 8.69333090D+00, 9.22533277D+00, BrO - 5 9.40700073D+00, 9.59061708D+00, 9.78543982D+00, 9.97306033D+00, BrO - 6 1.00766268D+01, 1.01832647D+01, 1.02840616D+01, 1.03700146D+01, BrO - 7 1.04396671D+01, 1.05032321D+01, 1.05534053D+01, 1.06007327D+01, BrO - 8 1.06507789D+01, 1.07306648D+01, 1.08130947D+01, 1.09393241D+01, BrO - 9 1.11201225D+01, 1.13469241D+01, 1.16294301D+01, 1.20152971D+01, BrO - A 1.23850535D+01, 1.26485813D+01, 1.29167018D+01, 1.34434528D+01, BrO - B 1.38846814D+01, 1.42730516D+01, 1.50491023D+01, 1.54172376D+01, BrO - C 1.57584317D+01, 1.61076244D+01, 1.63907331D+01, 1.67337996D+01, BrO - D 1.70758742D+01, 1.72844944D+01, 1.73660820D+01, 1.74174049D+01, BrO - E 7*0.0D+00/ BrO - DATA TK_RbO/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, RbO - 2 1.050725055242, 1.130175125075, 1.224074872996, 1.330524945370, RbO - 3 1.404975195781, 1.480850039218, 1.630525123778, 1.784699829958, RbO - 4 1.865624799522, 1.943350137699, 2.053775037998, 2.162050297909, RbO - 5 2.308250051538, 2.460349970403, 2.596375041760, 2.747975341807, RbO - 6 2.934300268105, 3.074399908559, 3.193199994832, 3.309825371884, RbO - 7 3.417574564067, 3.515375267674, 3.610449750325, 3.655774890447, RbO - 8 3.693924888641, 3.784499923987, 3.827575325513, 3.869150037047, RbO - 9 3.985824833454, 4.041524700118, 4.099150209510, 4.167699593918, RbO - A 4.234099810536, 4.295125046953, 4.350825241396, 4.392875006767, RbO - B 4.435175386445, 4.494999881704, 4.566199837207, 4.620274930156, RbO - C 4.682699927661, 4.747200351051, 4.812375026423, 4.939974577509, RbO - D 5.151975023489, 5.283900024529, 5.409749883318, 5.593774996289, RbO - E 5.791099776283, 5.915899803397, 5.967249782410, 6.000000000000, RbO - F 3*0.0D+00/ RbO - DATA K_RbO/ 61023 - 1 2.08854408D-06, 5.60337400D-02, 1.37625136D-01, 3.46935692D-01, RbO - 2 8.58636961D-01, 2.03378565D+00, 3.19742950D+00, 4.27827131D+00, RbO - 3 4.91243082D+00, 5.47420919D+00, 6.38380941D+00, 7.11700012D+00, RbO - 4 7.44241694D+00, 7.72570697D+00, 8.08800031D+00, 8.40371174D+00, RbO - 5 8.76942890D+00, 9.07010908D+00, 9.27031016D+00, 9.43207146D+00, RbO - 6 9.57560639D+00, 9.66252696D+00, 9.72927017D+00, 9.79159880D+00, RbO - 7 9.84850638D+00, 9.90283830D+00, 9.96546422D+00, 1.00036343D+01, RbO - 8 1.00436351D+01, 1.01893836D+01, 1.02945640D+01, 1.04205094D+01, RbO - 9 1.08628582D+01, 1.10895517D+01, 1.13183158D+01, 1.15763130D+01, RbO - A 1.18123590D+01, 1.20250163D+01, 1.22274801D+01, 1.23937833D+01, RbO - B 1.25774499D+01, 1.28653820D+01, 1.32354599D+01, 1.35199942D+01, RbO - C 1.38384905D+01, 1.41486358D+01, 1.44394298D+01, 1.49444760D+01, RbO - D 1.56283158D+01, 1.59814444D+01, 1.62812804D+01, 1.66723799D+01, RbO - E 1.70485840D+01, 1.72707779D+01, 1.73595474D+01, 1.74154748D+01, RbO - F 3*0.0D+00/ RbO - DATA TK_SrO/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SrO - 2 1.051674896780, 1.132525170361, 1.228899983430, 1.337850097467, SrO - 3 1.415674964851, 1.494624883848, 1.647325018169, 1.805499850659, SrO - 4 1.961625086552, 2.056150114025, 2.146800144956, 2.298099793933, SrO - 5 2.499500065833, 2.677499768976, 2.934300268105, 3.047399674462, SrO - 6 3.161350125443, 3.270375398329, 3.395200425915, 3.483124981491, SrO - 7 3.543624772889, 3.599375246846, 3.737325136908, 3.814349696002, SrO - 8 3.893075055530, 3.974750333188, 4.046324847216, 4.116150013755, SrO - 9 4.181150110851, 4.244599974846, 4.300300158806, 4.349175200881, SrO - A 4.388975130845, 4.430225270433, 4.466499912476, 4.500799874784, SrO - B 4.576750167253, 4.636999895779, 4.699424914511, 4.770650336076, SrO - C 4.843024846707, 4.986224905698, 5.188599825295, 5.316824959971, SrO - D 5.438149892855, 5.611399956792, 5.800100176096, 5.919625004249, SrO - E 5.968750004278, 6.000000000000, 5*0.0D+00/ SrO - DATA K_SrO/ 61023 - 1 5.10648529D-05, 5.57715859D-02, 1.38434519D-01, 3.48688520D-01, SrO - 2 8.62292896D-01, 2.03851223D+00, 3.20910835D+00, 4.28877980D+00, SrO - 3 4.93272341D+00, 5.49777699D+00, 6.39214651D+00, 7.11661476D+00, SrO - 4 7.69693896D+00, 8.00298658D+00, 8.27189040D+00, 8.67559911D+00, SrO - 5 9.13324660D+00, 9.46448924D+00, 9.83397119D+00, 9.96310412D+00, SrO - 6 1.00759924D+01, 1.01667997D+01, 1.02380047D+01, 1.02550291D+01, SrO - 7 1.02497314D+01, 1.02373959D+01, 1.02299009D+01, 1.02792143D+01, SrO - 8 1.03925200D+01, 1.05798473D+01, 1.07873476D+01, 1.10084891D+01, SrO - 9 1.12181843D+01, 1.14228323D+01, 1.16066824D+01, 1.17788524D+01, SrO - A 1.19323877D+01, 1.21079671D+01, 1.22767272D+01, 1.24469037D+01, SrO - B 1.28446545D+01, 1.31621141D+01, 1.34786213D+01, 1.38162787D+01, SrO - C 1.41311132D+01, 1.46749669D+01, 1.52993999D+01, 1.56311422D+01, SrO - D 1.59121968D+01, 1.62730685D+01, 1.66284715D+01, 1.68396320D+01, SrO - E 1.69240590D+01, 1.69771547D+01, 5*0.0D+00/ SrO - DATA TK_YO/ 61023 - 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021224996228, YO - 2 1.054224799183, 1.139074852631, 1.240824770224, 1.355000023871, YO - 3 1.431949864923, 1.508825197003, 1.659399818316, 1.820650207649, YO - 4 1.978249963517, 2.102749921375, 2.225275344527, 2.333775244137, YO - 5 2.436525145082, 2.547849742910, 2.727749915683, 2.874850033723, YO - 6 3.032850212833, 3.214024944823, 3.355399618921, 3.483599899312, YO - 7 3.624825012155, 3.686000261946, 3.749625051431, 3.816299854410, YO - 8 3.878024688589, 4.002474575641, 4.072100152976, 4.136724940942, YO - 9 4.197225176418, 4.257174762512, 4.348325026436, 4.385100204028, YO - A 4.425900033589, 4.490899958490, 4.555075292901, 4.615674917366, YO - B 4.693624931485, 4.777375113982, 4.863150089977, 4.947725196678, YO - C 5.156625078863, 5.346874960746, 5.522075097929, 5.720150263800, YO - D 5.868550131038, 5.949624878514, 6.000000000000, 8*0.0D+00/ YO - DATA K_YO/ 61023 - 1 -5.05871344D-05, 6.06045761D-02, 1.51696837D-01, 3.82760867D-01, YO - 2 9.44988759D-01, 2.22489029D+00, 3.49327877D+00, 4.64157126D+00, YO - 3 5.28462751D+00, 5.84163651D+00, 6.73714292D+00, 7.48603043D+00, YO - 4 8.07796808D+00, 8.48016664D+00, 8.83769189D+00, 9.13245978D+00, YO - 5 9.39776673D+00, 9.67115885D+00, 1.00750820D+01, 1.03617794D+01, YO - 6 1.06225394D+01, 1.08665276D+01, 1.10242368D+01, 1.11542636D+01, YO - 7 1.13103077D+01, 1.13917802D+01, 1.14885030D+01, 1.16018540D+01, YO - 8 1.17143080D+01, 1.19458539D+01, 1.20698315D+01, 1.21785144D+01, YO - 9 1.22755752D+01, 1.23717487D+01, 1.25415537D+01, 1.26286994D+01, YO - A 1.27437183D+01, 1.29683079D+01, 1.32278809D+01, 1.34885111D+01, YO - B 1.38228131D+01, 1.41644808D+01, 1.44889786D+01, 1.47833339D+01, YO - C 1.54140300D+01, 1.58925088D+01, 1.62739924D+01, 1.66578888D+01, YO - D 1.69231169D+01, 1.70622811D+01, 1.71471304D+01, 8*0.0D+00/ YO - DATA TK_ZrO/ 61023 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, ZrO - 2 1.056299858713, 1.144324968085, 1.250275025735, 1.368799857013, ZrO - 3 1.451124831212, 1.532099872441, 1.605575031711, 1.679974836832, ZrO - 4 1.772100037808, 1.862575163998, 1.946600210092, 2.032100180928, ZrO - 5 2.205650059449, 2.292049611799, 2.384175050943, 2.456825321165, ZrO - 6 2.526149860112, 2.662325339877, 2.762249841266, 2.858699872877, ZrO - 7 3.141950007976, 3.297474664563, 3.450199836194, 3.631474874030, ZrO - 8 3.770000465942, 3.916924652944, 4.041424717935, 4.125724869008, ZrO - 9 4.207575447221, 4.282200216280, 4.355749707074, 4.393400119035, ZrO - A 4.432574896812, 4.491925180508, 4.553299943333, 4.610099683973, ZrO - B 4.687999928338, 4.769725387012, 4.852075031631, 4.932349910983, ZrO - C 5.153300011100, 5.327550336073, 5.513399995448, 5.662700359085, ZrO - D 5.843149861223, 5.937000077389, 6.000000000000, 8*0.0D+00/ ZrO - DATA K_ZrO/ 61023 - 1 5.20902245D-05, 6.59484242D-02, 1.66284940D-01, 4.18580276D-01, ZrO - 2 1.03231990D+00, 2.42067755D+00, 3.79003349D+00, 5.01419195D+00, ZrO - 3 5.71355628D+00, 6.30453847D+00, 6.77171493D+00, 7.18904961D+00, ZrO - 4 7.64209191D+00, 8.03196234D+00, 8.35541411D+00, 8.65419098D+00, ZrO - 5 9.19068542D+00, 9.43234657D+00, 9.67648176D+00, 9.86002874D+00, ZrO - 6 1.00269268D+01, 1.03227408D+01, 1.05036078D+01, 1.06456597D+01, ZrO - 7 1.09328833D+01, 1.10659466D+01, 1.12105260D+01, 1.14082007D+01, ZrO - 8 1.15789753D+01, 1.17754010D+01, 1.19456352D+01, 1.20571285D+01, ZrO - 9 1.21615019D+01, 1.22609823D+01, 1.23832311D+01, 1.24643723D+01, ZrO - A 1.25664723D+01, 1.27557221D+01, 1.29844976D+01, 1.32104944D+01, ZrO - B 1.35210401D+01, 1.38319663D+01, 1.41236148D+01, 1.43866501D+01, ZrO - C 1.50166995D+01, 1.54366698D+01, 1.58301578D+01, 1.61165309D+01, ZrO - D 1.64380424D+01, 1.65975967D+01, 1.67024765D+01, 8*0.0D+00/ ZrO - DATA TK_NbO/ 61023 - 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023050037546, NbO - 2 1.058924928636, 1.151475133127, 1.262049890916, 1.384800217435, NbO - 3 1.483200102391, 1.584875046960, 1.675575097244, 1.765474880327, NbO - 4 1.854799999087, 1.941000074411, 2.024749652827, 2.110824845939, NbO - 5 2.295275033842, 2.470050244112, 2.785674992032, 2.939649645729, NbO - 6 3.119674925678, 3.241500090262, 3.353199846549, 3.527100072700, NbO - 7 3.635825074084, 3.736700007879, 3.843524947714, 3.943549948349, NbO - 8 4.061625152509, 4.140425268814, 4.226950051189, 4.291299723974, NbO - 9 4.350825241396, 4.392875006767, 4.435775290495, 4.492775258486, NbO - A 4.547499676004, 4.601325166728, 4.676374966655, 4.754875092118, NbO - B 4.827550317634, 4.903624961918, 5.000549909409, 5.120074906776, NbO - C 5.298299828383, 5.478624768987, 5.649574677799, 5.818574947239, NbO - D 5.928274935664, 5.972149898471, 6.000000000000, 8*0.0D+00/ NbO - DATA K_NbO/ 61023 - 1 -8.56402403D-05, 6.02340793D-02, 1.53455714D-01, 3.86360685D-01, NbO - 2 9.51987387D-01, 2.23154660D+00, 3.47698354D+00, 4.57791471D+00, NbO - 3 5.29512996D+00, 5.91735475D+00, 6.39387335D+00, 6.81166426D+00, NbO - 4 7.18785772D+00, 7.52488673D+00, 7.83489847D+00, 8.14023616D+00, NbO - 5 8.76096838D+00, 9.31441865D+00, 1.02134576D+01, 1.05873459D+01, NbO - 6 1.09631857D+01, 1.11821215D+01, 1.13619635D+01, 1.16186882D+01, NbO - 7 1.17785612D+01, 1.19344002D+01, 1.21095874D+01, 1.22812008D+01, NbO - 8 1.24862362D+01, 1.26195762D+01, 1.27622950D+01, 1.28731958D+01, NbO - 9 1.29924153D+01, 1.30945967D+01, 1.32189290D+01, 1.34155692D+01, NbO - A 1.36294622D+01, 1.38510473D+01, 1.41593242D+01, 1.44662153D+01, NbO - B 1.47309684D+01, 1.49879997D+01, 1.52885067D+01, 1.56236806D+01, NbO - C 1.60654884D+01, 1.64582105D+01, 1.67932310D+01, 1.70988953D+01, NbO - D 1.72875144D+01, 1.73612826D+01, 1.74076804D+01, 8*0.0D+00/ NbO - DATA TK_InO/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, InO - 2 1.051824871760, 1.132900180096, 1.229475000235, 1.339200139377, InO - 3 1.415799967608, 1.493499852758, 1.642524932770, 1.787974912556, InO - 4 1.946675212516, 2.105124568109, 2.254600045402, 2.480024531421, InO - 5 2.632749761311, 2.777525138370, 2.950474913333, 3.113125086976, InO - 6 3.280124770587, 3.439549661296, 3.553750048217, 3.662475376429, InO - 7 3.751474745547, 3.841974811931, 3.911175102538, 3.969300114394, InO - 8 4.020700356540, 4.065349643518, 4.108349923519, 4.168749819950, InO - 9 4.232850023475, 4.307549892535, 4.351425147724, 4.396850141210, InO - A 4.439299694523, 4.480974764100, 4.537825334639, 4.604199669234, InO - B 4.658925032606, 4.715800021069, 4.785825021444, 4.856774927074, InO - C 5.013500020907, 5.115699918755, 5.225625276419, 5.358049974280, InO - D 5.481449840737, 5.648149916620, 5.804475193952, 5.922599679341, InO - E 5.970000267208, 6.000000000000, 5*0.0D+00/ InO - DATA K_InO/ 61023 - 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55522509D-01, InO - 2 8.79504820D-01, 2.07837454D+00, 3.26972238D+00, 4.37249503D+00, InO - 3 5.01520832D+00, 5.58013361D+00, 6.46956542D+00, 7.15499655D+00, InO - 4 7.76326361D+00, 8.27325038D+00, 8.69102377D+00, 9.22590174D+00, InO - 5 9.52688122D+00, 9.77152114D+00, 1.00291482D+01, 1.02573891D+01, InO - 6 1.04836683D+01, 1.06836560D+01, 1.08126436D+01, 1.09233616D+01, InO - 7 1.10059668D+01, 1.10863084D+01, 1.11527638D+01, 1.12212306D+01, InO - 8 1.12991237D+01, 1.13839539D+01, 1.14813902D+01, 1.16406149D+01, InO - 9 1.18300853D+01, 1.20722036D+01, 1.22289909D+01, 1.24083748D+01, InO - A 1.25948179D+01, 1.27950601D+01, 1.30880659D+01, 1.34406246D+01, InO - B 1.37258923D+01, 1.40091339D+01, 1.43344818D+01, 1.46366602D+01, InO - C 1.52148927D+01, 1.55367375D+01, 1.58448381D+01, 1.61749468D+01, InO - D 1.64516559D+01, 1.67908550D+01, 1.70830789D+01, 1.72920457D+01, InO - E 1.73736663D+01, 1.74247559D+01, 5*0.0D+00/ InO - DATA TK_SnO/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, SnO - 2 1.052274796699, 1.134075210598, 1.232425083706, 1.343225076987, SnO - 3 1.417375002339, 1.491924815300, 1.636949914709, 1.791525007424, SnO - 4 1.948775016776, 2.085749918706, 2.223700103726, 2.484024822754, SnO - 5 2.575574944152, 2.664924974877, 2.798724926889, 2.897450047552, SnO - 6 2.988974936205, 3.074974814634, 3.276649971522, 3.371250153009, SnO - 7 3.468499929682, 3.580550045370, 3.689649657183, 3.870174929165, SnO - 8 3.925850051391, 3.983874835020, 4.038175270647, 4.088124757832, SnO - 9 4.165724843670, 4.271750170731, 4.360949854041, 4.393150065574, SnO - A 4.429200136692, 4.486249932644, 4.546174899678, 4.601475140093, SnO - B 4.676324975391, 4.755350060156, 4.826275062760, 4.896675176040, SnO - C 5.058175023571, 5.260675126220, 5.494324989559, 5.648074929190, SnO - D 5.819724752160, 5.928024882946, 5.971999924197, 6.000000000000, SnO - E 7*0.0D+00/ SnO - DATA K_SnO/ 61023 - 1 -1.00408683D-04, 5.64198857D-02, 1.40918484D-01, 3.54603959D-01, SnO - 2 8.77213394D-01, 2.07216862D+00, 3.26809151D+00, 4.36319180D+00, SnO - 3 4.97611183D+00, 5.51307575D+00, 6.37614768D+00, 7.10024854D+00, SnO - 4 7.69673083D+00, 8.13864621D+00, 8.53137269D+00, 9.16099099D+00, SnO - 5 9.35154909D+00, 9.52462225D+00, 9.76831325D+00, 9.94467976D+00, SnO - 6 1.01109677D+01, 1.02709668D+01, 1.06483608D+01, 1.08170694D+01, SnO - 7 1.09802476D+01, 1.11536139D+01, 1.13063663D+01, 1.15155961D+01, SnO - 8 1.15661994D+01, 1.16130996D+01, 1.16559356D+01, 1.17005467D+01, SnO - 9 1.17944861D+01, 1.19937061D+01, 1.22380445D+01, 1.23480722D+01, SnO - A 1.24868241D+01, 1.27379988D+01, 1.30317453D+01, 1.33138619D+01, SnO - B 1.36903275D+01, 1.40643831D+01, 1.43738019D+01, 1.46559516D+01, SnO - C 1.52188958D+01, 1.57941135D+01, 1.63358899D+01, 1.66461869D+01, SnO - D 1.69644919D+01, 1.71544727D+01, 1.72297676D+01, 1.72772286D+01, SnO - E 7*0.0D+00/ SnO - DATA TK_SbO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, SbO - 2 1.053974793384, 1.138524838266, 1.238999922423, 1.352099964156, SbO - 3 1.431724859228, 1.512499828083, 1.589950166664, 1.673075156579, SbO - 4 1.752250059367, 1.838750111695, 1.920725093042, 2.002674619824, SbO - 5 2.111124907051, 2.220225212068, 2.323550065287, 2.425775076160, SbO - 6 2.665849822849, 2.846300035887, 3.025899817790, 3.209225153840, SbO - 7 3.336449800731, 3.460924884495, 3.564674621600, 3.640225292010, SbO - 8 3.712499632443, 3.864799817767, 3.943000046704, 4.022725019952, SbO - 9 4.097474849691, 4.193499942172, 4.325824979712, 4.374025154010, SbO - A 4.425925029480, 4.482100004239, 4.541624685223, 4.597599857269, SbO - B 4.677374791931, 4.762549808519, 4.833950228009, 4.903250024820, SbO - C 5.064674636108, 5.258724969171, 5.380400053971, 5.496775252322, SbO - D 5.651174856945, 5.822425198526, 5.929025093816, 5.972374859882, SbO - E 6.000000000000, 6*0.0D+00/ SbO - DATA K_SbO/ 61023 - 1 -1.09978781D-04, 6.00260149D-02, 1.51030547D-01, 3.80551091D-01, SbO - 2 9.39864437D-01, 2.21502444D+00, 3.46927167D+00, 4.61092413D+00, SbO - 3 5.27776305D+00, 5.86076122D+00, 6.34635030D+00, 6.80157890D+00, SbO - 4 7.18311025D+00, 7.55304756D+00, 7.86730825D+00, 8.15311340D+00, SbO - 5 8.49645235D+00, 8.80932349D+00, 9.08016578D+00, 9.32586156D+00, SbO - 6 9.81832839D+00, 1.01098440D+01, 1.03318911D+01, 1.04929820D+01, SbO - 7 1.05758307D+01, 1.06468409D+01, 1.07082846D+01, 1.07581942D+01, SbO - 8 1.08106126D+01, 1.09258875D+01, 1.09783902D+01, 1.10246848D+01, SbO - 9 1.10692917D+01, 1.11557913D+01, 1.14010790D+01, 1.15436728D+01, SbO - A 1.17354625D+01, 1.19853681D+01, 1.22845068D+01, 1.25800265D+01, SbO - B 1.29970832D+01, 1.34149279D+01, 1.37364994D+01, 1.40231667D+01, SbO - C 1.46034628D+01, 1.51719360D+01, 1.54755460D+01, 1.57379775D+01, SbO - D 1.60546535D+01, 1.63759137D+01, 1.65645865D+01, 1.66393992D+01, SbO - E 1.66865743D+01, 6*0.0D+00/ SbO - DATA TK_TeO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021049993128, TeO - 2 1.053774788744, 1.138024825208, 1.237900110214, 1.350399924790, TeO - 3 1.429249799996, 1.509350210542, 1.585225054598, 1.666724998666, TeO - 4 1.828874883259, 1.995049896347, 2.132574709906, 2.266525095792, TeO - 5 2.483849849373, 2.575324890795, 2.674950172732, 2.843324904073, TeO - 6 3.039100121875, 3.285149890759, 3.448949972040, 3.611750019950, TeO - 7 3.749550064281, 3.857725040924, 3.946449989037, 4.032425266990, TeO - 8 4.114974782576, 4.193599926252, 4.253849875491, 4.315499682268, TeO - 9 4.368400155424, 4.422649685471, 4.479099703675, 4.538850168368, TeO - A 4.595425188993, 4.677624796891, 4.764150154823, 4.834875067125, TeO - B 4.902125067774, 5.068374972202, 5.247500414753, 5.482325029524, TeO - C 5.643850205320, 5.825424897495, 5.929725241425, 5.972674875875, TeO - D 6.000000000000, 10*0.0D+00/ TeO - DATA K_TeO/ 61023 - 1 2.66093730D-05, 6.31542766D-02, 1.58207401D-01, 3.98205390D-01, TeO - 2 9.83082491D-01, 2.31665379D+00, 3.62491954D+00, 4.81612406D+00, TeO - 3 5.50855417D+00, 6.11458351D+00, 6.61328202D+00, 7.08135142D+00, TeO - 4 7.85210212D+00, 8.48543644D+00, 8.92881238D+00, 9.30787045D+00, TeO - 5 9.82287281D+00, 1.00015985D+01, 1.01707545D+01, 1.04026790D+01, TeO - 6 1.06075915D+01, 1.08105871D+01, 1.09362612D+01, 1.10650359D+01, TeO - 7 1.11775574D+01, 1.12634899D+01, 1.13278153D+01, 1.13842915D+01, TeO - 8 1.14413484D+01, 1.15171895D+01, 1.16060198D+01, 1.17387372D+01, TeO - 9 1.18952281D+01, 1.21017027D+01, 1.23632792D+01, 1.26772114D+01, TeO - A 1.29900751D+01, 1.34401928D+01, 1.38839397D+01, 1.42167978D+01, TeO - B 1.45081508D+01, 1.51340493D+01, 1.56866889D+01, 1.62757144D+01, TeO - C 1.66202787D+01, 1.69692475D+01, 1.71567973D+01, 1.72319376D+01, TeO - D 1.72791924D+01, 10*0.0D+00/ TeO - DATA TK_IO/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020049975413, IO - 2 1.051199976011, 1.131350147633, 1.226074918735, 1.333625014099, IO - 3 1.409174826937, 1.485600155179, 1.636599973516, 1.792850034891, IO - 4 1.949049968807, 2.059100237259, 2.171149870200, 2.283875040286, IO - 5 2.387549817258, 2.731024768118, 2.965275116932, 3.116825154139, IO - 6 3.263500023892, 3.402650139880, 3.537050277241, 3.673674895081, IO - 7 3.827175267397, 3.917174612799, 4.010975074912, 4.053499978950, IO - 8 4.095800121519, 4.176999862418, 4.223700096283, 4.271600194597, IO - 9 4.323525044012, 4.388800092113, 4.431150112012, 4.471200072799, IO - A 4.558775146375, 4.632724730473, 4.708250330022, 4.790999798028, IO - B 4.874975009785, 5.035524970414, 5.135825096399, 5.242925241142, IO - C 5.369374977321, 5.486725030904, 5.641000178679, 5.812425008769, IO - D 5.925275139568, 5.970900112853, 6.000000000000, 8*0.0D+00/ IO - DATA K_IO/ 61023 - 1 5.43079989D-05, 5.60249406D-02, 1.38188914D-01, 3.47287531D-01, IO - 2 8.58608842D-01, 2.03175785D+00, 3.19188588D+00, 4.26949010D+00, IO - 3 4.90348236D+00, 5.46038178D+00, 6.36298343D+00, 7.09342022D+00, IO - 4 7.68457622D+00, 8.04361993D+00, 8.37287551D+00, 8.67323959D+00, IO - 5 8.92446445D+00, 9.59070436D+00, 9.90142141D+00, 1.00412798D+01, IO - 6 1.01377968D+01, 1.02061238D+01, 1.02624123D+01, 1.03174247D+01, IO - 7 1.03771871D+01, 1.04093721D+01, 1.04425581D+01, 1.04605242D+01, IO - 8 1.04840397D+01, 1.05651120D+01, 1.06497175D+01, 1.07769142D+01, IO - 9 1.09649611D+01, 1.12715674D+01, 1.15073235D+01, 1.17517082D+01, IO - A 1.23274198D+01, 1.28168950D+01, 1.32894228D+01, 1.37617568D+01, IO - B 1.41904709D+01, 1.48831277D+01, 1.52457374D+01, 1.55860490D+01, IO - C 1.59384456D+01, 1.62284332D+01, 1.65694033D+01, 1.69099735D+01, IO - D 1.71185527D+01, 1.72001745D+01, 1.72515319D+01, 8*0.0D+00/ IO - DATA TK_BaO/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, BaO - 2 1.052349784189, 1.134275215789, 1.231375054207, 1.341725188923, BaO - 3 1.417174997929, 1.492849834795, 1.638999846197, 1.787949911813, BaO - 4 1.950374809966, 2.112925113844, 2.271400217200, 2.566374876665, BaO - 5 2.707725410984, 2.854699582285, 3.027600145967, 3.160349907496, BaO - 6 3.230349606298, 3.294700015080, 3.439249711871, 3.503249733031, BaO - 7 3.564474655722, 3.653774945646, 3.717199779755, 3.800500103570, BaO - 8 3.881599844904, 3.945124714911, 4.010700121106, 4.083350315283, BaO - 9 4.175025190904, 4.229599594958, 4.282775233272, 4.344950261137, BaO - A 4.409599922778, 4.450599930698, 4.490874953075, 4.543324714446, BaO - B 4.602899890121, 4.668124676063, 4.730599661762, 4.804525210048, BaO - C 4.880150108568, 5.037625368096, 5.242325275974, 5.372350396672, BaO - D 5.493975051112, 5.646125259735, 5.813424845885, 5.925850044640, BaO - E 5.971150069976, 6.000000000000, 5*0.0D+00/ BaO - DATA K_BaO/ 61023 - 1 -1.09506415D-04, 5.60790447D-02, 1.40082075D-01, 3.52938358D-01, BaO - 2 8.73263860D-01, 2.06282408D+00, 3.23785845D+00, 4.32525940D+00, BaO - 3 4.94666381D+00, 5.48862142D+00, 6.35208267D+00, 7.04741544D+00, BaO - 4 7.66208934D+00, 8.17775953D+00, 8.61246865D+00, 9.27257052D+00, BaO - 5 9.52331397D+00, 9.74316739D+00, 9.95644805D+00, 1.00937859D+01, BaO - 6 1.01600838D+01, 1.02204065D+01, 1.03785644D+01, 1.04721134D+01, BaO - 7 1.05790671D+01, 1.07572448D+01, 1.08882003D+01, 1.10536175D+01, BaO - 8 1.12095003D+01, 1.13354703D+01, 1.14728205D+01, 1.16317901D+01, BaO - 9 1.18363132D+01, 1.19600667D+01, 1.20863352D+01, 1.22517088D+01, BaO - A 1.24605762D+01, 1.26180615D+01, 1.27907361D+01, 1.30350667D+01, BaO - B 1.33248206D+01, 1.36398532D+01, 1.39287983D+01, 1.42482920D+01, BaO - C 1.45484159D+01, 1.50934543D+01, 1.56733532D+01, 1.59868303D+01, BaO - D 1.62522745D+01, 1.65563153D+01, 1.68648636D+01, 1.70613703D+01, BaO - E 1.71386475D+01, 1.71873710D+01, 5*0.0D+00/ BaO - DATA TK_LaO/ 61023 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, LaO - 2 1.054899814841, 1.140774890912, 1.243849846533, 1.360000137427, LaO - 3 1.439200033485, 1.519624957909, 1.673400163467, 1.825524834830, LaO - 4 1.987050167173, 2.157475284407, 2.325399901629, 2.711099865147, LaO - 5 2.843474935516, 2.998150314638, 3.106574880739, 3.221150070609, LaO - 6 3.371950295115, 3.474400251363, 3.560175376356, 3.640075316130, LaO - 7 3.812774959963, 3.911675212460, 4.016175151123, 4.104424644381, LaO - 8 4.198949985493, 4.278849933028, 4.361324933554, 4.396600184450, LaO - 9 4.433825163626, 4.491825158848, 4.554075108645, 4.611399967039, LaO - A 4.690249645338, 4.772250069594, 4.851775082213, 4.926874875456, LaO - B 5.162725333098, 5.343299899406, 5.525899824653, 5.842399732992, LaO - C 5.936850102240, 6.000000000000, 13*0.0D+00/ LaO - DATA K_LaO/ 61023 - 1 1.16672090D-04, 6.11923204D-02, 1.53582226D-01, 3.87099203D-01, LaO - 2 9.55672838D-01, 2.24712032D+00, 3.52521259D+00, 4.68367158D+00, LaO - 3 5.33761716D+00, 5.91062648D+00, 6.80590639D+00, 7.50210064D+00, LaO - 4 8.10352971D+00, 8.63609561D+00, 9.08846928D+00, 9.93543129D+00, LaO - 5 1.01854651D+01, 1.04646782D+01, 1.06580483D+01, 1.08630912D+01, LaO - 6 1.11296386D+01, 1.13023617D+01, 1.14388408D+01, 1.15595088D+01, LaO - 7 1.18120164D+01, 1.19616237D+01, 1.21248491D+01, 1.22609042D+01, LaO - 8 1.23993503D+01, 1.25162795D+01, 1.26622228D+01, 1.27422167D+01, LaO - 9 1.28420388D+01, 1.30291227D+01, 1.32620608D+01, 1.34902563D+01, LaO - A 1.38036519D+01, 1.41137934D+01, 1.43937957D+01, 1.46393365D+01, LaO - B 1.53079726D+01, 1.57372039D+01, 1.61186175D+01, 1.66982387D+01, LaO - C 1.68584275D+01, 1.69633359D+01, 13*0.0D+00/ LaO - DATA TK_TbO/ 61023 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, TbO - 2 1.053224775986, 1.136399997666, 1.231425055612, 1.349049894125, TbO - 3 1.485325148605, 1.632500171230, 1.790174976667, 1.949999803099, TbO - 4 2.049125004732, 2.144150271258, 2.235324741096, 2.321575046406, TbO - 5 2.422849753439, 2.626349778918, 2.762624825754, 2.898149926733, TbO - 6 3.049550086370, 3.226500137323, 3.373975174732, 3.609774694761, TbO - 7 3.694199841495, 3.782725229114, 3.893275098029, 4.015625237899, TbO - 8 4.111549995955, 4.179850271647, 4.244674962341, 4.296699776413, TbO - 9 4.349850339412, 4.406425041717, 4.448675022311, 4.490374844774, TbO - A 4.544024874750, 4.604349643747, 4.675500119539, 4.746375173790, TbO - B 4.818599939745, 4.889350205470, 5.063024903159, 5.269875423181, TbO - C 5.508774959634, 5.814799623333, 5.926549929076, 6.000000000000, TbO - D 11*0.0D+00/ TbO - DATA K_TbO/ 61023 - 1 -5.44220075D-06, 6.65055628D-02, 1.65908350D-01, 4.18271558D-01, TbO - 2 1.03331822D+00, 2.43271723D+00, 3.76193223D+00, 5.08952090D+00, TbO - 3 6.29074597D+00, 7.28992292D+00, 8.11906354D+00, 8.79005710D+00, TbO - 4 9.15033680D+00, 9.46964478D+00, 9.75963231D+00, 1.00231145D+01, TbO - 5 1.03202458D+01, 1.08674838D+01, 1.11869888D+01, 1.14663125D+01, TbO - 6 1.17419755D+01, 1.20367691D+01, 1.22797352D+01, 1.27026857D+01, TbO - 7 1.28731791D+01, 1.30661269D+01, 1.33259238D+01, 1.36261448D+01, TbO - 8 1.38587040D+01, 1.40192288D+01, 1.41699079D+01, 1.42952499D+01, TbO - 9 1.44363175D+01, 1.46124309D+01, 1.47661500D+01, 1.49356844D+01, TbO - A 1.51724301D+01, 1.54489841D+01, 1.57699358D+01, 1.60714406D+01, TbO - B 1.63551377D+01, 1.66099153D+01, 1.71510386D+01, 1.76785988D+01, TbO - C 1.81873956D+01, 1.87498853D+01, 1.89404107D+01, 1.90627216D+01, TbO - D 11*0.0D+00/ TbO - DATA TK_LuO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, LuO - 2 1.053924792224, 1.138299832390, 1.239149896815, 1.353299989563, LuO - 3 1.431799861126, 1.510675119514, 1.663124932019, 1.815725083247, LuO - 4 1.973124872821, 2.115424846760, 2.255575029395, 2.633049825449, LuO - 5 2.773199934099, 2.914749991690, 3.021450223702, 3.126899682321, LuO - 6 3.329500005098, 3.426599932213, 3.524699660494, 3.603149859400, LuO - 7 3.680150271907, 3.852949877240, 3.946725045931, 4.018825223242, LuO - 8 4.082700420893, 4.131774827922, 4.180675190248, 4.230374609112, LuO - 9 4.277000054082, 4.353499810324, 4.386125033348, 4.420374999646, LuO - A 4.460899897985, 4.499525088876, 4.548674923465, 4.604574605517, LuO - B 4.678174914817, 4.752249633591, 4.828050241698, 4.904274852888, LuO - C 5.097824913802, 5.271125257942, 5.478499790904, 5.640075340344, LuO - D 5.824799842198, 5.930150275005, 5.972799902612, 6.000000000000, LuO - E 7*0.0D+00/ LuO - DATA K_LuO/ 61023 - 1 2.17245974D-05, 6.03374781D-02, 1.51613786D-01, 3.81376520D-01, LuO - 2 9.41964989D-01, 2.21856066D+00, 3.48118851D+00, 4.63513187D+00, LuO - 3 5.29347388D+00, 5.86509149D+00, 6.76900314D+00, 7.47904651D+00, LuO - 4 8.07432638D+00, 8.53143967D+00, 8.92733182D+00, 9.78537099D+00, LuO - 5 1.00353933D+01, 1.02610572D+01, 1.04201437D+01, 1.05715656D+01, LuO - 6 1.08477257D+01, 1.09718354D+01, 1.10913150D+01, 1.11833925D+01, LuO - 7 1.12728770D+01, 1.14934884D+01, 1.16431545D+01, 1.17760374D+01, LuO - 8 1.19026045D+01, 1.20023446D+01, 1.21023299D+01, 1.22049335D+01, LuO - 9 1.23047347D+01, 1.24901912D+01, 1.25839249D+01, 1.26949858D+01, LuO - A 1.28439917D+01, 1.30019366D+01, 1.32188521D+01, 1.34755488D+01, LuO - B 1.38109862D+01, 1.41319320D+01, 1.44371842D+01, 1.47199274D+01, LuO - C 1.53412706D+01, 1.58040995D+01, 1.62756330D+01, 1.65997476D+01, LuO - D 1.69392700D+01, 1.71224477D+01, 1.71949523D+01, 1.72407604D+01, LuO - E 7*0.0D+00/ LuO - DATA TK_HfO/ 61023 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, HfO - 2 1.055724840334, 1.142899932369, 1.247499931181, 1.365199787128, HfO - 3 1.446275211577, 1.527750164814, 1.604275003499, 1.685449937708, HfO - 4 1.843150097006, 2.004750069537, 2.158275156188, 2.316549902105, HfO - 5 2.455550042911, 2.648349887825, 2.782950192001, 2.924300040965, HfO - 6 3.048374840318, 3.168324709238, 3.306625027976, 3.470625147196, HfO - 7 3.639850296188, 3.763249957841, 3.972674881924, 4.061150225794, HfO - 8 4.155074745076, 4.206300203511, 4.257824772545, 4.374375093935, HfO - 9 4.408800059247, 4.445449780104, 4.498825204833, 4.558600108560, HfO - A 4.611024885385, 4.690724746459, 4.771125256964, 4.847349856472, HfO - B 4.926724902153, 5.031099977491, 5.163200254669, 5.517199988947, HfO - C 5.767224965056, 5.911675206509, 5.965350094489, 6.000000000000, HfO - D 11*0.0D+00/ HfO - DATA K_HfO/ 61023 - 1 -9.07281938D-05, 6.49240214D-02, 1.64444723D-01, 4.14795111D-01, HfO - 2 1.02355854D+00, 2.40308586D+00, 3.76239469D+00, 4.98710974D+00, HfO - 3 5.68217531D+00, 6.28249619D+00, 6.77202801D+00, 7.22635123D+00, HfO - 4 7.96145225D+00, 8.57108637D+00, 9.05990426D+00, 9.49780823D+00, HfO - 5 9.83780600D+00, 1.02468986D+01, 1.04918211D+01, 1.07197146D+01, HfO - 6 1.09045436D+01, 1.10792848D+01, 1.12848261D+01, 1.15379478D+01, HfO - 7 1.18066538D+01, 1.20062859D+01, 1.23372644D+01, 1.24640252D+01, HfO - 8 1.25858981D+01, 1.26481682D+01, 1.27114243D+01, 1.28949457D+01, HfO - 9 1.29724403D+01, 1.30708169D+01, 1.32419108D+01, 1.34621123D+01, HfO - A 1.36672392D+01, 1.39799279D+01, 1.42818520D+01, 1.45502496D+01, HfO - B 1.48108953D+01, 1.51267317D+01, 1.54883508D+01, 1.62965798D+01, HfO - C 1.67707591D+01, 1.70226173D+01, 1.71133141D+01, 1.71711783D+01, HfO - D 11*0.0D+00/ HfO - DATA TK_TaO/ 61023 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, TaO - 2 1.054824813101, 1.140624888178, 1.243374832914, 1.359225123958, TaO - 3 1.438725028084, 1.519749960749, 1.595449794365, 1.675950031939, TaO - 4 1.830674935323, 1.988400029782, 2.127899642331, 2.268700184274, TaO - 5 2.401024826985, 2.565399671836, 2.700474910552, 2.963049744924, TaO - 6 3.080199984925, 3.219200085275, 3.425250162738, 3.566699933133, TaO - 7 3.673599878446, 3.838299794606, 3.985649794273, 4.092974826068, TaO - 8 4.192800053611, 4.262999909653, 4.356074772552, 4.389125164044, TaO - 9 4.426399951407, 4.490599893510, 4.551199996199, 4.609524743924, TaO - A 4.687275050349, 4.766600072827, 4.865899963081, 5.016000165698, TaO - B 5.155899930651, 5.412975313517, 5.724675328947, 5.892424941760, TaO - C 5.957950390509, 6.000000000000, 13*0.0D+00/ TaO - DATA K_TaO/ 61023 - 1 1.92152675D-04, 5.95246854D-02, 1.49280090D-01, 3.75723170D-01, TaO - 2 9.27426978D-01, 2.18199561D+00, 3.42212439D+00, 4.54856986D+00, TaO - 3 5.18914218D+00, 5.75253923D+00, 6.21108769D+00, 6.63928831D+00, TaO - 4 7.32919257D+00, 7.90394584D+00, 8.33910618D+00, 8.72789632D+00, TaO - 5 9.05622193D+00, 9.41992662D+00, 9.68422488D+00, 1.01270805D+01, TaO - 6 1.03070790D+01, 1.05158326D+01, 1.08259952D+01, 1.10434189D+01, TaO - 7 1.12102952D+01, 1.14724884D+01, 1.17117197D+01, 1.18822903D+01, TaO - 8 1.20334909D+01, 1.21400857D+01, 1.23081153D+01, 1.23842737D+01, TaO - 9 1.24847765D+01, 1.26947656D+01, 1.29252620D+01, 1.31601859D+01, TaO - A 1.34716462D+01, 1.37732123D+01, 1.41208878D+01, 1.45880160D+01, TaO - B 1.49718638D+01, 1.55792629D+01, 1.61946152D+01, 1.64904740D+01, TaO - C 1.66016111D+01, 1.66718868D+01, 13*0.0D+00/ TaO - DATA TK_WO/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, WO - 2 1.050450101113, 1.129250100487, 1.219299914780, 1.331099956820, WO - 3 1.458299993012, 1.598849865520, 1.747074941200, 1.895399986873, WO - 4 1.983050087078, 2.066975013813, 2.226025209017, 2.536625202956, WO - 5 2.625349942116, 2.717549757312, 2.894025251811, 2.994125040949, WO - 6 3.095550177244, 3.241049995558, 3.318574926560, 3.397999941746, WO - 7 3.488350031877, 3.572025125787, 3.680200263458, 3.797474664426, WO - 8 3.871575218792, 3.945349761461, 4.054600220387, 4.148274905727, WO - 9 4.208750250838, 4.264375204694, 4.347599877644, 4.400849799253, WO - A 4.444799717300, 4.484399766180, 4.546249887017, 4.596749962676, WO - B 4.654424831530, 4.712074696931, 4.780349807847, 4.848900139028, WO - C 4.996725245386, 5.196024921292, 5.321249967502, 5.437500008443, WO - D 5.610574788100, 5.800325137870, 5.919599998740, 5.968750004278, WO - E 6.000000000000, 6*0.0D+00/ WO - DATA K_WO/ 61023 - 1 7.87313775D-05, 5.58763475D-02, 1.37778966D-01, 3.46597830D-01, WO - 2 8.57501224D-01, 2.02876979D+00, 3.15506509D+00, 4.29916494D+00, WO - 3 5.33440403D+00, 6.23201274D+00, 6.97723159D+00, 7.57974411D+00, WO - 4 7.88800815D+00, 8.15799745D+00, 8.61677304D+00, 9.36381477D+00, WO - 5 9.54860147D+00, 9.73187950D+00, 1.00820291D+01, 1.02983034D+01, WO - 6 1.05369897D+01, 1.08984601D+01, 1.10889431D+01, 1.12766768D+01, WO - 7 1.14792039D+01, 1.16582646D+01, 1.18866246D+01, 1.21471043D+01, WO - 8 1.23256297D+01, 1.25152272D+01, 1.28118157D+01, 1.30707314D+01, WO - 9 1.32367074D+01, 1.33904657D+01, 1.36377255D+01, 1.38213915D+01, WO - A 1.39943711D+01, 1.41664557D+01, 1.44569108D+01, 1.47019493D+01, WO - B 1.49781128D+01, 1.52423601D+01, 1.55349736D+01, 1.58053234D+01, WO - C 1.63151036D+01, 1.68782288D+01, 1.71799420D+01, 1.74343284D+01, WO - D 1.77795814D+01, 1.81260774D+01, 1.83320928D+01, 1.84149916D+01, WO - E 1.84671814D+01, 6*0.0D+00/ WO - DATA TK_PtO/ 61023 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, PtO - 2 1.055024817960, 1.141074896378, 1.245099881572, 1.361425161918, PtO - 3 1.440450055711, 1.519774961317, 1.594349894877, 1.675025193024, PtO - 4 1.752850073160, 1.837700080887, 1.916549989624, 1.997099937310, PtO - 5 2.126099803413, 2.276149872806, 2.407600248850, 2.530499825422, PtO - 6 2.682474890049, 2.833025363069, 2.969750216683, 3.144650392044, PtO - 7 3.322475225662, 3.476275170613, 3.615124809337, 3.853649767075, PtO - 8 3.946725045931, 4.047074719791, 4.135950074734, 4.223375026537, PtO - 9 4.283300141312, 4.353099878152, 4.397125093645, 4.445549801487, PtO - A 4.494125029877, 4.544324943451, 4.620049880193, 4.710724927892, PtO - B 4.798849941923, 4.877074647453, 4.956225202026, 5.121800280593, PtO - C 5.302399780594, 5.486900068122, 5.647275063876, 5.832475445121, PtO - D 5.932499892590, 5.973725100465, 6.000000000000, 8*0.0D+00/ PtO - DATA K_PtO/ 61023 - 1 2.85343308D-05, 6.56664119D-02, 1.65438600D-01, 4.16814507D-01, PtO - 2 1.02881592D+00, 2.41704939D+00, 3.79701557D+00, 5.03413013D+00, PtO - 3 5.72828192D+00, 6.32893711D+00, 6.82041518D+00, 7.28584611D+00, PtO - 4 7.68097714D+00, 8.06279925D+00, 8.38052998D+00, 8.67528483D+00, PtO - 5 9.09772636D+00, 9.53041074D+00, 9.87162830D+00, 1.01684714D+01, PtO - 6 1.05132520D+01, 1.08281278D+01, 1.10838483D+01, 1.13627869D+01, PtO - 7 1.15943588D+01, 1.17619124D+01, 1.18955137D+01, 1.20907013D+01, PtO - 8 1.21515768D+01, 1.22125254D+01, 1.22740805D+01, 1.23564760D+01, PtO - 9 1.24358901D+01, 1.25680830D+01, 1.26824103D+01, 1.28405748D+01, PtO - A 1.30312595D+01, 1.32533000D+01, 1.36108969D+01, 1.40372209D+01, PtO - B 1.44264406D+01, 1.47451003D+01, 1.50416380D+01, 1.55857063D+01, PtO - C 1.60824095D+01, 1.65128941D+01, 1.68427143D+01, 1.71889710D+01, PtO - D 1.73651403D+01, 1.74360577D+01, 1.74808078D+01, 8*0.0D+00/ PtO - DATA TK_PbO/ 61023 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020899990471, PbO - 2 1.053399780046, 1.137049887656, 1.236275149517, 1.348124873285, PbO - 3 1.426799880389, 1.506500147494, 1.581499946440, 1.661874899376, PbO - 4 1.819675185081, 1.985900148795, 2.152025060983, 2.318624927757, PbO - 5 2.531975153706, 2.762674836976, 3.051524935170, 3.147924964926, PbO - 6 3.244524953428, 3.391550085079, 3.452500326064, 3.517274960140, PbO - 7 3.606524864730, 3.701950217602, 3.789000144243, 3.850000369506, PbO - 8 3.912350360854, 4.043699788452, 4.095300202661, 4.146575188164, PbO - 9 4.267975035674, 4.354799589885, 4.387124866831, 4.423924954602, PbO - A 4.484799698086, 4.545400030506, 4.602225006917, 4.674024994197, PbO - B 4.751524752387, 4.821124936717, 4.891000172016, 5.049225034677, PbO - C 5.257224751818, 5.494874892834, 5.647724987848, 5.817100043415, PbO - D 5.927049846531, 5.971599992799, 6.000000000000, 8*0.0D+00/ PbO - DATA K_PbO/ 61023 - 1 -5.58271313D-05, 5.75613202D-02, 1.43455814D-01, 3.60887278D-01, PbO - 2 8.91664539D-01, 2.10394619D+00, 3.29784756D+00, 4.39005591D+00, PbO - 3 5.02954977D+00, 5.58946929D+00, 6.04903255D+00, 6.48146090D+00, PbO - 4 7.19059103D+00, 7.79589725D+00, 8.30527150D+00, 8.74695913D+00, PbO - 5 9.22547638D+00, 9.63677895D+00, 1.00163683D+01, 1.01169295D+01, PbO - 6 1.02087885D+01, 1.03431055D+01, 1.04021633D+01, 1.04696739D+01, PbO - 7 1.05695422D+01, 1.06738509D+01, 1.07500250D+01, 1.07870540D+01, PbO - 8 1.08129063D+01, 1.08660913D+01, 1.09058028D+01, 1.09647824D+01, PbO - 9 1.11926591D+01, 1.14377408D+01, 1.15506023D+01, 1.16953116D+01, PbO - A 1.19706597D+01, 1.22766571D+01, 1.25747121D+01, 1.29452286D+01, PbO - B 1.33214606D+01, 1.36327275D+01, 1.39194973D+01, 1.44833681D+01, PbO - C 1.50833377D+01, 1.56377505D+01, 1.59470885D+01, 1.62619963D+01, PbO - D 1.64552741D+01, 1.65316642D+01, 1.65798614D+01, 8*0.0D+00/ PbO - DATA TK_BiO/ 61023 - 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021199995786, BiO - 2 1.054199798603, 1.139099853284, 1.240174755632, 1.354025004194, BiO - 3 1.437500014154, 1.523050053168, 1.604450008368, 1.689775063675, BiO - 4 1.847449851441, 2.015425269199, 2.191874991276, 2.362525176422, BiO - 5 2.519325317172, 2.671724784829, 2.833575268123, 3.035374919371, BiO - 6 3.183275050302, 3.326125051561, 3.435825274725, 3.543499746079, BiO - 7 3.681400060686, 3.822800168125, 3.915649857686, 4.012124881738, BiO - 8 4.103674769110, 4.200099826433, 4.274899641596, 4.343549967559, BiO - 9 4.388650058914, 4.434600329050, 4.482275041594, 4.548249833958, BiO - A 4.606624896672, 4.689074747619, 4.775074620932, 4.846250047361, BiO - B 4.915799833599, 5.074224942945, 5.263349990872, 5.497825357797, BiO - C 5.651524931524, 5.822825161268, 5.929200130718, 5.972449847019, BiO - D 6.000000000000, 10*0.0D+00/ BiO - DATA K_BiO/ 61023 - 1 3.44630587D-05, 5.80474413D-02, 1.45174816D-01, 3.65777136D-01, BiO - 2 9.03715150D-01, 2.12967833D+00, 3.33782360D+00, 4.43837810D+00, BiO - 3 5.10609423D+00, 5.69230222D+00, 6.17430171D+00, 6.61479868D+00, BiO - 4 7.29559655D+00, 7.88748059D+00, 8.41140922D+00, 8.84704215D+00, BiO - 5 9.19162016D+00, 9.47652512D+00, 9.72856507D+00, 9.98045290D+00, BiO - 6 1.01294413D+01, 1.02490775D+01, 1.03248203D+01, 1.03848794D+01, BiO - 7 1.04426692D+01, 1.04864523D+01, 1.05120838D+01, 1.05434654D+01, BiO - 8 1.05899134D+01, 1.06762106D+01, 1.07857890D+01, 1.09349114D+01, BiO - 9 1.10664423D+01, 1.12317127D+01, 1.14348196D+01, 1.17543857D+01, BiO - A 1.20542416D+01, 1.24741399D+01, 1.28853245D+01, 1.31983005D+01, BiO - B 1.34797199D+01, 1.40391050D+01, 1.45873824D+01, 1.51428669D+01, BiO - C 1.54579588D+01, 1.57794353D+01, 1.59678400D+01, 1.60425400D+01, BiO - D 1.60896263D+01, 10*0.0D+00/ BiO - DATA TK_ThO/ 61023 - 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022775028181, ThO - 2 1.058199912575, 1.149325082136, 1.259250198086, 1.381450146032, ThO - 3 1.466650183092, 1.552999789222, 1.634925240214, 1.723474871883, ThO - 4 1.807424908507, 1.898550052308, 1.985400140805, 2.075149852684, ThO - 5 2.230574673404, 2.381174929059, 2.666774670904, 2.776249880821, ThO - 6 2.882649728895, 3.108974832862, 3.227974883535, 3.351850079329, ThO - 7 3.467699757906, 3.546374845700, 3.624075148348, 3.701925212347, ThO - 8 3.778849938620, 3.901724982359, 4.026074856937, 4.104399648539, ThO - 9 4.180075290540, 4.246125149077, 4.310525317945, 4.350825241396, ThO - A 4.391075172319, 4.429675238980, 4.467399760730, 4.546349870136, ThO - B 4.615324843050, 4.694399798635, 4.769375314055, 4.846350030007, ThO - C 4.921124881384, 5.120274950117, 5.491775151893, 5.771450200415, ThO - D 5.912625357044, 5.965750028788, 6.000000000000, 8*0.0D+00/ ThO - DATA K_ThO/ 61023 - 1 -2.14854282D-04, 6.67984625D-02, 1.70425241D-01, 4.30101364D-01, ThO - 2 1.05958513D+00, 2.47982698D+00, 3.87416079D+00, 5.10434967D+00, ThO - 3 5.80612416D+00, 6.41339665D+00, 6.91031136D+00, 7.37693830D+00, ThO - 4 7.76475745D+00, 8.13792278D+00, 8.45675849D+00, 8.75609464D+00, ThO - 5 9.21758756D+00, 9.60951414D+00, 1.02243649D+01, 1.04177753D+01, ThO - 6 1.05866950D+01, 1.09133603D+01, 1.10882573D+01, 1.12811734D+01, ThO - 7 1.14649383D+01, 1.15824322D+01, 1.16843184D+01, 1.17667078D+01, ThO - 8 1.18273975D+01, 1.18901080D+01, 1.19300783D+01, 1.19507341D+01, ThO - 9 1.19706172D+01, 1.19923649D+01, 1.20273326D+01, 1.20634232D+01, ThO - A 1.21161126D+01, 1.21855832D+01, 1.22721042D+01, 1.25018790D+01, ThO - B 1.27324040D+01, 1.30024090D+01, 1.32499961D+01, 1.34905166D+01, ThO - C 1.37102787D+01, 1.42362068D+01, 1.50434696D+01, 1.55530439D+01, ThO - D 1.57913766D+01, 1.58788370D+01, 1.59346934D+01, 8*0.0D+00/ ThO - DATA TK_BOp/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BO+ - 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BO+ - 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BO+ - 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BO+ - 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BO+ - 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BO+ - 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BO+ - 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BO+ - 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BO+ - A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BO+ - B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BO+ - C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BO+ - DATA K_BOp/ 61023 - 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BO+ - 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BO+ - 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BO+ - 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BO+ - 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BO+ - 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BO+ - 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BO+ - 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BO+ - 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BO+ - A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BO+ - B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BO+ - C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BO+ - DATA TK_SiOp/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiO+ - 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiO+ - 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiO+ - 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiO+ - 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiO+ - 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiO+ - 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiO+ - 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiO+ - 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiO+ - A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiO+ - B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiO+ - C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiO+ - DATA K_SiOp/ 61023 - 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiO+ - 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiO+ - 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiO+ - 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiO+ - 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiO+ - 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiO+ - 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiO+ - 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiO+ - 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiO+ - A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiO+ - B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiO+ - C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiO+ - DATA TK_POp/ 61023 - 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, PO+ - 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, PO+ - 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, PO+ - 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, PO+ - 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, PO+ - 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, PO+ - 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, PO+ - 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, PO+ - 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, PO+ - A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, PO+ - B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, PO+ - C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, PO+ - D 5.972999945391, 6.000000000000, 9*0.0D+00/ PO+ - DATA K_POp/ 61023 - 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, PO+ - 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, PO+ - 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, PO+ - 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, PO+ - 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, PO+ - 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, PO+ - 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, PO+ - 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, PO+ - 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, PO+ - A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, PO+ - B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, PO+ - C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, PO+ - D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ PO+ - DATA TK_SOp/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SO+ - 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SO+ - 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SO+ - 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SO+ - 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SO+ - 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SO+ - 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SO+ - 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SO+ - 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SO+ - A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SO+ - B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SO+ - C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SO+ - D 11*0.0D+00/ SO+ - DATA K_SOp/ 61023 - 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SO+ - 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SO+ - 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SO+ - 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SO+ - 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SO+ - 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SO+ - 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SO+ - 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SO+ - 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SO+ - A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SO+ - B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SO+ - C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SO+ - D 11*0.0D+00/ SO+ - DATA TK_AsOp/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsO+ - 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsO+ - 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsO+ - 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsO+ - 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsO+ - 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsO+ - 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsO+ - 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsO+ - 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsO+ - A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsO+ - B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsO+ - C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsO+ - D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsO+ - DATA K_AsOp/ 61023 - 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsO+ - 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsO+ - 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsO+ - 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsO+ - 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsO+ - 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsO+ - 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsO+ - 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsO+ - 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsO+ - A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsO+ - B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsO+ - C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsO+ - D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsO+ - DATA TK_TaOp/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaO+ - 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaO+ - 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaO+ - 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaO+ - 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaO+ - 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaO+ - 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaO+ - 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaO+ - 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaO+ - A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaO+ - B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaO+ - C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaO+ - DATA K_TaOp/ 61023 - 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaO+ - 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaO+ - 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaO+ - 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaO+ - 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaO+ - 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaO+ - 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaO+ - 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaO+ - 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaO+ - A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaO+ - B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaO+ - C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaO+ - DATA TK_FeOm/ 61023 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, FeO- - 2 1.052099825889, 1.133575197618, 1.231500057719, 1.341775189640, FeO- - 3 1.415349957685, 1.489974786600, 1.558524907703, 1.633650203944, FeO- - 4 1.709075020792, 1.789199948927, 1.866324814046, 1.945650179395, FeO- - 5 2.075549935302, 2.214024940244, 2.333025377045, 2.453050237363, FeO- - 6 2.776524938401, 2.910074847474, 3.063199883790, 3.168249692874, FeO- - 7 3.276524945234, 3.520850317206, 3.612425159948, 3.697225189486, FeO- - 8 3.908825043868, 3.984649706698, 4.053900066745, 4.191699935936, FeO- - 9 4.244325020697, 4.293324703272, 4.390375293036, 4.436200222530, FeO- - A 4.477874904707, 4.543974863299, 4.597649868618, 4.650049632718, FeO- - B 4.699124961403, 4.772075098741, 4.836424798032, 4.989924788978, FeO- - C 5.083500293750, 5.188349867336, 5.314624636189, 5.433600130075, FeO- - D 5.610074685863, 5.804000091594, 5.920949924011, 5.969325125226, FeO- - E 6.000000000000, 6*0.0D+00/ FeO- - DATA K_FeOm/ 61023 - 1 8.54312420D-05, 8.12171601D-02, 2.01966856D-01, 5.08762733D-01, FeO- - 2 1.26064893D+00, 2.99863932D+00, 4.77171294D+00, 6.43755624D+00, FeO- - 3 7.39215855D+00, 8.25544783D+00, 8.96976362D+00, 9.67970321D+00, FeO- - 4 1.03281665D+01, 1.09587202D+01, 1.15191389D+01, 1.20568494D+01, FeO- - 5 1.28715550D+01, 1.36739733D+01, 1.43246903D+01, 1.49529968D+01, FeO- - 6 1.65187835D+01, 1.71070268D+01, 1.77393556D+01, 1.81497837D+01, FeO- - 7 1.85568471D+01, 1.94453052D+01, 1.97802554D+01, 2.00986785D+01, FeO- - 8 2.09700074D+01, 2.13238924D+01, 2.16706755D+01, 2.24215318D+01, FeO- - 9 2.27255061D+01, 2.30178756D+01, 2.36420193D+01, 2.39672337D+01, FeO- - A 2.42808767D+01, 2.48025034D+01, 2.52332964D+01, 2.56484242D+01, FeO- - B 2.60264474D+01, 2.65636261D+01, 2.70114621D+01, 2.79888563D+01, FeO- - C 2.85316306D+01, 2.91020857D+01, 2.97472087D+01, 3.03227340D+01, FeO- - D 3.11343086D+01, 3.19859829D+01, 3.24856555D+01, 3.26900292D+01, FeO- - E 3.28190218D+01, 6*0.0D+00/ FeO- - DATA TK_LiF/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, LiF - 2 1.051649900950, 1.132425168272, 1.229124990006, 1.338250109885, LiF - 3 1.412199896455, 1.486950187453, 1.630500123177, 1.788799937051, LiF - 4 1.948700029858, 2.069899700935, 2.189849612907, 2.304300156882, LiF - 5 2.407975186595, 2.759175051414, 2.946525022542, 3.167574545599, LiF - 6 3.404399842996, 3.575474905671, 3.667849627753, 3.763174941827, LiF - 7 3.839249990157, 3.893300103341, 3.944349805288, 3.993525139574, LiF - 8 4.041474709027, 4.135200204211, 4.182874966373, 4.232400060792, LiF - 9 4.289375048948, 4.344750219198, 4.426299967843, 4.457875405722, LiF - A 4.495725039063, 4.531350028520, 4.567475100664, 4.610249716635, LiF - B 4.659050013045, 4.712249666991, 4.763950111535, 4.816900005681, LiF - C 4.868625128025, 4.995775041979, 5.085749905743, 5.202775317460, LiF - D 5.260600139149, 5.319124841071, 5.461924730581, 5.534499920546, LiF - E 5.611324941456, 5.732750016141, 5.848875135988, 5.944374796927, LiF - F 5.978124862469, 6.000000000000, 1*0.0D+00/ LiF - DATA K_LiF/ 61023 - 1 4.62128764D-06, 5.69246609D-02, 1.41365666D-01, 3.56134289D-01, LiF - 2 8.80312583D-01, 2.08039049D+00, 3.27900795D+00, 4.38131061D+00, LiF - 3 5.00667893D+00, 5.55699996D+00, 6.42897369D+00, 7.17844954D+00, LiF - 4 7.77712442D+00, 8.15623396D+00, 8.48652524D+00, 8.77142327D+00, LiF - 5 9.00989699D+00, 9.69450448D+00, 9.97725392D+00, 1.02411105D+01, LiF - 6 1.04529697D+01, 1.05678254D+01, 1.06200384D+01, 1.06732309D+01, LiF - 7 1.07266548D+01, 1.07812634D+01, 1.08542351D+01, 1.09492862D+01, LiF - 8 1.10658564D+01, 1.13448299D+01, 1.15005411D+01, 1.16650451D+01, LiF - 9 1.18545399D+01, 1.20401818D+01, 1.23326068D+01, 1.24594108D+01, LiF - A 1.26260121D+01, 1.27982969D+01, 1.29866130D+01, 1.32219143D+01, LiF - B 1.34971033D+01, 1.37940093D+01, 1.40716156D+01, 1.43405447D+01, LiF - C 1.45867002D+01, 1.51223086D+01, 1.54432610D+01, 1.57846077D+01, LiF - D 1.59186531D+01, 1.60310501D+01, 1.62276115D+01, 1.63028927D+01, LiF - E 1.63768991D+01, 1.64956490D+01, 1.66189372D+01, 1.67286299D+01, LiF - F 1.67690613D+01, 1.67956946D+01, 1*0.0D+00/ LiF - DATA TK_BeF/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BeF - 2 1.050450101113, 1.129275101195, 1.223874866984, 1.330824951344, BeF - 3 1.401000114444, 1.471824828889, 1.606550045345, 1.756925159117, BeF - 4 1.912674923582, 2.070299747518, 2.246550207826, 2.390600242439, BeF - 5 2.526599952619, 2.726325146873, 2.865999981696, 3.055650189852, BeF - 6 3.249375109517, 3.492025211917, 3.581900339729, 3.671799753395, BeF - 7 3.818924863943, 3.932774937176, 4.016925032791, 4.095550162090, BeF - 8 4.151049842503, 4.202150267890, 4.271550202552, 4.325249857236, BeF - 9 4.393650172496, 4.466899845034, 4.508749967671, 4.550600099358, BeF - A 4.608199971895, 4.673174808762, 4.724500283708, 4.777700108336, BeF - B 4.846574990962, 4.916049793454, 5.072500229685, 5.275899823587, BeF - C 5.407700227515, 5.532300219621, 5.678349950043, 5.833100348333, BeF - D 5.932824959688, 5.973850127202, 6.000000000000, 8*0.0D+00/ BeF - DATA K_BeF/ 61023 - 1 -7.65531786D-05, 5.28167527D-02, 1.30459456D-01, 3.28434682D-01, BeF - 2 8.12920348D-01, 1.92465898D+00, 3.04365769D+00, 4.08045182D+00, BeF - 3 4.65398477D+00, 5.16201425D+00, 5.96908191D+00, 6.68142540D+00, BeF - 4 7.26973550D+00, 7.75764680D+00, 8.21903436D+00, 8.55416815D+00, BeF - 5 8.84650812D+00, 9.23590135D+00, 9.47553696D+00, 9.75316305D+00, BeF - 6 9.98262161D+00, 1.02057519D+01, 1.02739469D+01, 1.03373745D+01, BeF - 7 1.04440205D+01, 1.05449192D+01, 1.06374092D+01, 1.07461383D+01, BeF - 8 1.08435801D+01, 1.09528865D+01, 1.11319425D+01, 1.12915905D+01, BeF - 9 1.15206255D+01, 1.18101927D+01, 1.20035015D+01, 1.22174379D+01, BeF - A 1.25364051D+01, 1.29086533D+01, 1.31973851D+01, 1.34837521D+01, BeF - B 1.38297552D+01, 1.41490826D+01, 1.47681106D+01, 1.54096894D+01, BeF - C 1.57554305D+01, 1.60472855D+01, 1.63590047D+01, 1.66649968D+01, BeF - D 1.68527576D+01, 1.69282639D+01, 1.69759144D+01, 8*0.0D+00/ BeF - DATA TK_BF/ 61023 - 1 1.000000000000, 1.003425066876, 1.008700202085, 1.022225013944, BF - 2 1.056824875493, 1.145750001898, 1.252575067299, 1.373749981780, BF - 3 1.453649888118, 1.533849835043, 1.685749944376, 1.854124981380, BF - 4 2.028599970847, 2.149524699613, 2.278649970942, 2.390750217672, BF - 5 2.505849962782, 2.642900017889, 2.795250021683, 2.977324995297, BF - 6 3.198100130082, 3.400774794263, 3.545524982999, 3.681849984646, BF - 7 3.797324690057, 3.890475276136, 3.955124958913, 4.026099862126, BF - 8 4.093599957327, 4.157475264136, 4.201900214054, 4.246375202615, BF - 9 4.296774763530, 4.353124873913, 4.437300046621, 4.468649990722, BF - A 4.503524800260, 4.555450227638, 4.618525126202, 4.674550108730, BF - B 4.750574908049, 4.826400089543, 4.945924903177, 5.119524967678, BF - C 5.319249820915, 5.533250134634, 5.832675420537, 5.933400078401, BF - D 6.000000000000, 10*0.0D+00/ BF - DATA K_BF/ 61023 - 1 -4.26380930D-05, 6.53692177D-02, 1.65218256D-01, 4.16391425D-01, BF - 2 1.02851579D+00, 2.41995508D+00, 3.79821311D+00, 5.05303702D+00, BF - 3 5.73696633D+00, 6.33017968D+00, 7.24950352D+00, 8.03543602D+00, BF - 4 8.67187471D+00, 9.03995815D+00, 9.38781359D+00, 9.66277033D+00, BF - 5 9.92543822D+00, 1.02156618D+01, 1.05083870D+01, 1.08117914D+01, BF - 6 1.11099037D+01, 1.13239014D+01, 1.14478547D+01, 1.15453562D+01, BF - 7 1.16122887D+01, 1.16519950D+01, 1.16696345D+01, 1.16796370D+01, BF - 8 1.16850301D+01, 1.16966562D+01, 1.17150608D+01, 1.17457044D+01, BF - 9 1.17970127D+01, 1.18760681D+01, 1.20451317D+01, 1.21285745D+01, BF - A 1.22368700D+01, 1.24271598D+01, 1.26920359D+01, 1.29395639D+01, BF - B 1.32686351D+01, 1.35739555D+01, 1.40002838D+01, 1.45171365D+01, BF - C 1.50066595D+01, 1.54515804D+01, 1.59944461D+01, 1.61649628D+01, BF - D 1.62756047D+01, 10*0.0D+00/ BF - DATA TK_NaF/ 61023 - 1 1.000000000000, 1.003075057884, 1.007525191828, 1.019174961821, NaF - 2 1.049025154432, 1.125675020730, 1.217250202321, 1.321225186847, NaF - 3 1.390524870935, 1.460225033002, 1.593725000152, 1.738974950343, NaF - 4 1.889049837585, 2.017149985607, 2.151174876813, 2.274799657086, NaF - 5 2.389350202421, 2.747600407479, 3.121975306882, 3.397325051157, NaF - 6 3.535124885120, 3.624350098410, 3.714600085491, 3.789300094386, NaF - 7 3.838824902674, 3.885575139331, 3.925125168764, 3.963174754966, NaF - 8 4.016900036735, 4.077825284850, 4.124600052639, 4.171074902288, NaF - 9 4.242425309017, 4.315724731449, 4.373825188338, 4.424925165686, NaF - A 4.464074966379, 4.504374977073, 4.538150281919, 4.570149718399, NaF - B 4.638400002836, 4.692825068620, 4.749625064253, 4.812649980523, NaF - C 4.876949669019, 5.003624818583, 5.090875004591, 5.184400285197, NaF - D 5.294599997057, 5.390750209015, 5.755874961148, 5.905699883016, NaF - E 5.962999723445, 6.000000000000, 5*0.0D+00/ NaF - DATA K_NaF/ 61023 - 1 -9.15424876D-05, 5.48933267D-02, 1.33830453D-01, 3.37013512D-01, NaF - 2 8.35504126D-01, 1.98222940D+00, 3.13576452D+00, 4.21339106D+00, NaF - 3 4.81986546D+00, 5.35510195D+00, 6.21005009D+00, 6.94504997D+00, NaF - 4 7.55062604D+00, 7.97853676D+00, 8.36265435D+00, 8.67324773D+00, NaF - 5 8.93036749D+00, 9.56987690D+00, 1.00125474D+01, 1.02308866D+01, NaF - 6 1.03137867D+01, 1.03604920D+01, 1.04081009D+01, 1.04616266D+01, NaF - 7 1.05180566D+01, 1.05985576D+01, 1.06927771D+01, 1.08061688D+01, NaF - 8 1.09962048D+01, 1.12346407D+01, 1.14214547D+01, 1.16038623D+01, NaF - 9 1.18723202D+01, 1.21347854D+01, 1.23415565D+01, 1.25337447D+01, NaF - A 1.26950571D+01, 1.28785905D+01, 1.30467975D+01, 1.32166567D+01, NaF - B 1.35993695D+01, 1.39080779D+01, 1.42203738D+01, 1.45474058D+01, NaF - C 1.48570691D+01, 1.53999723D+01, 1.57304828D+01, 1.60544498D+01, NaF - D 1.64046901D+01, 1.66875618D+01, 1.76070889D+01, 1.79269907D+01, NaF - E 1.80425196D+01, 1.81153685D+01, 5*0.0D+00/ NaF - DATA TK_MgF/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MgF - 2 1.050400109453, 1.129225099780, 1.223599858719, 1.330374942383, MgF - 3 1.401525124909, 1.473824871788, 1.612300181600, 1.765249875109, MgF - 4 1.920525088248, 2.047074720053, 2.171874752575, 2.298099793933, MgF - 5 2.406124965642, 2.602649929655, 2.746875290716, 2.966599886056, MgF - 6 3.183575116910, 3.338724888465, 3.480499645855, 3.624375093871, MgF - 7 3.721025082341, 3.819799718266, 3.863899966358, 3.905399821747, MgF - 8 3.980449644174, 4.035124885258, 4.089625083582, 4.170100071665, MgF - 9 4.214500063155, 4.263575033034, 4.306350075869, 4.350425303845, MgF - A 4.439924583372, 4.474125186649, 4.511924906045, 4.575699943680, MgF - B 4.641750042936, 4.696925095891, 4.753899887064, 4.818100030737, MgF - C 4.882799744155, 5.010725102746, 5.208300316761, 5.329624987655, MgF - D 5.443849869475, 5.610624798324, 5.797149707211, 5.918599778384, MgF - E 5.968324914881, 6.000000000000, 5*0.0D+00/ MgF - DATA K_MgF/ 61023 - 1 3.37711394D-05, 5.22476873D-02, 1.28893947D-01, 3.23930904D-01, MgF - 2 8.01887392D-01, 1.89974850D+00, 3.00271888D+00, 4.02622456D+00, MgF - 3 4.60102542D+00, 5.11271535D+00, 5.92820085D+00, 6.63802053D+00, MgF - 4 7.21314916D+00, 7.60502222D+00, 7.94337139D+00, 8.25005379D+00, MgF - 5 8.48987801D+00, 8.87703328D+00, 9.12013076D+00, 9.42529131D+00, MgF - 6 9.65936931D+00, 9.79350560D+00, 9.89559761D+00, 9.98126886D+00, MgF - 7 1.00319235D+01, 1.00869059D+01, 1.01174059D+01, 1.01535729D+01, MgF - 8 1.02526554D+01, 1.03674223D+01, 1.05241715D+01, 1.08127464D+01, MgF - 9 1.09837097D+01, 1.11709395D+01, 1.13291652D+01, 1.14877438D+01, MgF - A 1.18151060D+01, 1.19519729D+01, 1.21158786D+01, 1.24219860D+01, MgF - B 1.27620520D+01, 1.30465032D+01, 1.33291205D+01, 1.36275861D+01, MgF - C 1.39049743D+01, 1.43886922D+01, 1.50013749D+01, 1.53192816D+01, MgF - D 1.55898030D+01, 1.59479543D+01, 1.63116210D+01, 1.65333760D+01, MgF - E 1.66214893D+01, 1.66769095D+01, 5*0.0D+00/ MgF - DATA TK_AlF/ 61023 - 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022725026478, AlF - 2 1.058099910360, 1.149150078222, 1.255400127465, 1.376125031350, AlF - 3 1.476924936854, 1.576599843150, 1.679824832297, 1.775625105954, AlF - 4 1.854674995808, 1.933374907002, 2.111274937607, 2.244424976383, AlF - 5 2.375749879747, 2.587899697269, 2.783575086737, 2.982375047101, AlF - 6 3.216549882457, 3.357400074128, 3.496925292254, 3.603299832960, AlF - 7 3.712024709002, 3.779949750826, 3.853149845765, 3.932524880429, AlF - 8 4.005749978682, 4.055775175338, 4.106099773993, 4.201725176369, AlF - 9 4.246325191907, 4.293299697822, 4.353474814564, 4.436375194545, AlF - A 4.467174798667, 4.499975014333, 4.537850330584, 4.572725179415, AlF - B 4.618225178497, 4.669599998887, 4.740274830431, 4.812275042721, AlF - C 4.888825092274, 4.965924993482, 5.140650228928, 5.324549888156, AlF - D 5.508599924040, 5.657350230672, 5.831125167152, 5.932924980334, AlF - E 6.000000000000, 6*0.0D+00/ AlF - DATA K_AlF/ 61023 - 1 -7.20928028D-06, 6.32783629D-02, 1.61145345D-01, 4.05542362D-01, AlF - 2 9.99515052D-01, 2.34161307D+00, 3.62273817D+00, 4.78678246D+00, AlF - 3 5.57577539D+00, 6.23151519D+00, 6.81191457D+00, 7.28281064D+00, AlF - 4 7.63290209D+00, 7.95273196D+00, 8.58844571D+00, 8.99962199D+00, AlF - 5 9.36166895D+00, 9.86657073D+00, 1.02473560D+01, 1.05556659D+01, AlF - 6 1.08340953D+01, 1.09667778D+01, 1.10775645D+01, 1.11497079D+01, AlF - 7 1.12122215D+01, 1.12448410D+01, 1.12748293D+01, 1.13066294D+01, AlF - 8 1.13483524D+01, 1.13923857D+01, 1.14529588D+01, 1.16044360D+01, AlF - 9 1.16831677D+01, 1.17674047D+01, 1.18780728D+01, 1.20544157D+01, AlF - A 1.21351427D+01, 1.22337853D+01, 1.23646713D+01, 1.24995411D+01, AlF - B 1.26902320D+01, 1.29151759D+01, 1.32231587D+01, 1.35212623D+01, AlF - C 1.38145965D+01, 1.40851087D+01, 1.46176796D+01, 1.50853221D+01, AlF - D 1.54872930D+01, 1.57790525D+01, 1.60944610D+01, 1.62701459D+01, AlF - E 1.63831289D+01, 6*0.0D+00/ AlF - DATA TK_SiF/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, SiF - 2 1.052674763228, 1.134500221630, 1.238924935227, 1.358875117875, SiF - 3 1.433824907033, 1.514324846002, 1.596099807326, 1.683599904252, SiF - 4 1.790574985780, 1.904400201276, 2.018225083774, 2.135700117129, SiF - 5 2.278624975145, 2.410049861077, 2.593449943279, 2.782225208051, SiF - 6 3.044700028262, 3.278749947135, 3.406575081283, 3.537375343444, SiF - 7 3.666899649200, 3.796899762681, 3.877974677688, 3.961224829484, SiF - 8 4.025449727212, 4.098375038598, 4.156249999199, 4.210624936600, SiF - 9 4.278799941489, 4.328675142942, 4.392050004179, 4.436775130578, SiF - A 4.480499662707, 4.519550375390, 4.556774997043, 4.607375064381, SiF - B 4.663525202491, 4.720425190561, 4.775349679884, 4.844775216708, SiF - C 4.915249921919, 5.072400208134, 5.252099635748, 5.367575280327, SiF - D 5.477524961863, 5.639950342357, 5.817475124210, 5.926524933204, SiF - E 5.971425022812, 6.000000000000, 5*0.0D+00/ SiF - DATA K_SiF/ 61023 - 1 7.93366867D-05, 5.23856689D-02, 1.30381954D-01, 3.28193363D-01, SiF - 2 8.11925704D-01, 1.91085257D+00, 3.07527084D+00, 4.15627037D+00, SiF - 3 4.72512404D+00, 5.26603476D+00, 5.75637091D+00, 6.22830760D+00, SiF - 4 6.74582569D+00, 7.23881428D+00, 7.68387747D+00, 8.10152752D+00, SiF - 5 8.56085777D+00, 8.94095654D+00, 9.40614422D+00, 9.80419009D+00, SiF - 6 1.02291817D+01, 1.05079697D+01, 1.06333088D+01, 1.07489432D+01, SiF - 7 1.08533797D+01, 1.09463198D+01, 1.09959988D+01, 1.10410813D+01, SiF - 8 1.10781248D+01, 1.11401763D+01, 1.12209297D+01, 1.13293050D+01, SiF - 9 1.15032565D+01, 1.16486041D+01, 1.18507824D+01, 1.20093639D+01, SiF - A 1.21830358D+01, 1.23564890D+01, 1.25371304D+01, 1.27998962D+01, SiF - B 1.31008358D+01, 1.34013131D+01, 1.36783503D+01, 1.40045665D+01, SiF - C 1.43070268D+01, 1.48871578D+01, 1.54249553D+01, 1.57193507D+01, SiF - D 1.59724459D+01, 1.63104729D+01, 1.66456297D+01, 1.68391772D+01, SiF - E 1.69167924D+01, 1.69656440D+01, 5*0.0D+00/ SiF - DATA TK_PF/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, PF - 2 1.051849867590, 1.133000182692, 1.229900012656, 1.339225140153, PF - 3 1.412974911707, 1.487375197613, 1.629875108995, 1.786524874042, PF - 4 1.944850156511, 2.065024598193, 2.182424899527, 2.295150054448, PF - 5 2.393925226142, 2.662650351122, 2.785499954362, 2.948225104249, PF - 6 3.122600406463, 3.328200239955, 3.492800267888, 3.650299687491, PF - 7 3.772525016778, 3.883599932508, 3.967249757370, 4.048374837448, PF - 8 4.126399760829, 4.211024869195, 4.273949803811, 4.369974876537, PF - 9 4.433150019547, 4.482500089622, 4.521550189859, 4.558725135570, PF - A 4.608324950389, 4.663425219074, 4.739874793654, 4.815949793127, PF - B 4.942000008076, 5.089099960164, 5.281700086770, 5.499175148701, PF - C 5.650324675824, 5.823025128958, 5.929250141262, 5.972449847019, PF - D 6.000000000000, 10*0.0D+00/ PF - DATA K_PF/ 61023 - 1 -1.10278772D-04, 5.72368550D-02, 1.41644582D-01, 3.57190474D-01, PF - 2 8.83126122D-01, 2.08743277D+00, 3.28652977D+00, 4.38865387D+00, PF - 3 5.01113062D+00, 5.55813494D+00, 6.42365971D+00, 7.16685976D+00, PF - 4 7.76208497D+00, 8.13992730D+00, 8.46512452D+00, 8.74742033D+00, PF - 5 8.97599366D+00, 9.51973216D+00, 9.72903803D+00, 9.96802008D+00, PF - 6 1.01799805D+01, 1.03802568D+01, 1.05092385D+01, 1.06195155D+01, PF - 7 1.07065954D+01, 1.07867424D+01, 1.08424914D+01, 1.08905136D+01, PF - 8 1.09384523D+01, 1.10174187D+01, 1.11152045D+01, 1.13497911D+01, PF - 9 1.15647388D+01, 1.17703529D+01, 1.19573507D+01, 1.21528402D+01, PF - A 1.24318622D+01, 1.27512908D+01, 1.31845912D+01, 1.35857620D+01, PF - B 1.41706972D+01, 1.47391807D+01, 1.53422008D+01, 1.58918724D+01, PF - C 1.62196921D+01, 1.65581970D+01, 1.67527137D+01, 1.68295101D+01, PF - D 1.68778796D+01, 10*0.0D+00/ PF - DATA TK_SF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SF - 2 1.050625071922, 1.129825116762, 1.224224877504, 1.331024955327, SF - 3 1.401975133878, 1.474424883062, 1.616174814625, 1.770149973468, SF - 4 1.918050020187, 2.074824849507, 2.212399620851, 2.326700170056, SF - 5 2.441374870402, 2.684575318190, 2.793099667856, 2.911225097345, SF - 6 3.155549846184, 3.365974959003, 3.492975238248, 3.617725249777, SF - 7 3.741625127274, 3.879475004720, 3.967174770953, 4.056999965359, SF - 8 4.139800299191, 4.216724864932, 4.273299914801, 4.328475175886, SF - 9 4.411475165334, 4.472724894704, 4.516550080880, 4.554350167305, SF - A 4.604899550295, 4.653250037816, 4.693100021480, 4.733599892515, SF - B 4.814249708216, 4.941574915702, 5.088074734709, 5.284199975167, SF - C 5.500424946255, 5.650624739749, 5.822625193579, 5.929125114903, SF - D 5.972399855594, 6.000000000000, 9*0.0D+00/ SF - DATA K_SF/ 61023 - 1 5.89403885D-05, 5.63020408D-02, 1.38201197D-01, 3.47441390D-01, SF - 2 8.60314011D-01, 2.03666664D+00, 3.21104804D+00, 4.29862421D+00, SF - 3 4.90641805D+00, 5.44916675D+00, 6.32760861D+00, 7.07302340D+00, SF - 4 7.64123917D+00, 8.12841003D+00, 8.48574051D+00, 8.74852902D+00, SF - 5 8.99012154D+00, 9.44081994D+00, 9.61396398D+00, 9.78237906D+00, SF - 6 1.00703661D+01, 1.02666662D+01, 1.03697126D+01, 1.04645921D+01, SF - 7 1.05553359D+01, 1.06525392D+01, 1.07117303D+01, 1.07717754D+01, SF - 8 1.08340725D+01, 1.09149896D+01, 1.10044725D+01, 1.11285605D+01, SF - 9 1.13993717D+01, 1.16706214D+01, 1.19020212D+01, 1.21228957D+01, SF - A 1.24388371D+01, 1.27498256D+01, 1.30040898D+01, 1.32555436D+01, SF - B 1.37254088D+01, 1.43725560D+01, 1.49868743D+01, 1.56437260D+01, SF - C 1.62191942D+01, 1.65587009D+01, 1.69072502D+01, 1.71075656D+01, SF - D 1.71863271D+01, 1.72358674D+01, 9*0.0D+00/ SF - DATA TK_KF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, KF - 2 1.049425163352, 1.126650036878, 1.218824992609, 1.323525054141, KF - 3 1.392424926528, 1.462050088013, 1.596474814803, 1.746549929220, KF - 4 1.898975060962, 2.016300125348, 2.135550143604, 2.246125117803, KF - 5 2.357650053406, 2.570174738269, 3.079275063778, 3.317250047445, KF - 6 3.486124889543, 3.567325068052, 3.649049771576, 3.709350140818, KF - 7 3.780449836880, 3.831225188764, 3.871250151557, 3.911700217956, KF - 8 3.960399975796, 4.016000178733, 4.089099969570, 4.165349905530, KF - 9 4.236199915536, 4.304175130971, 4.372525411473, 4.432149940746, KF - A 4.471899951637, 4.514300197039, 4.567200043840, 4.638299981894, KF - B 4.693699918629, 4.755225080960, 4.820949897556, 4.887549817372, KF - C 5.023799817861, 5.195524814990, 5.428725012350, 5.614474866157, KF - D 5.794649997983, 5.918349723295, 5.968299909623, 6.000000000000, KF - E 7*0.0D+00/ KF - DATA K_KF/ 61023 - 1 9.59330337D-05, 5.51090585D-02, 1.34324191D-01, 3.37658601D-01, KF - 2 8.35851065D-01, 1.98102531D+00, 3.13076100D+00, 4.20420931D+00, KF - 3 4.80068276D+00, 5.32998083D+00, 6.18203437D+00, 6.93095452D+00, KF - 4 7.53510061D+00, 7.92212874D+00, 8.26302259D+00, 8.54112724D+00, KF - 5 8.79050004D+00, 9.19181525D+00, 9.83990910D+00, 1.00315355D+01, KF - 6 1.01356056D+01, 1.01789251D+01, 1.02239631D+01, 1.02666028D+01, KF - 7 1.03459661D+01, 1.04360051D+01, 1.05313503D+01, 1.06484629D+01, KF - 8 1.08106095D+01, 1.10114475D+01, 1.12806337D+01, 1.15519160D+01, KF - 9 1.17903035D+01, 1.20091235D+01, 1.22295629D+01, 1.24382174D+01, KF - A 1.25950445D+01, 1.27829184D+01, 1.30463053D+01, 1.34326607D+01, KF - B 1.37395050D+01, 1.40705670D+01, 1.44043482D+01, 1.47185555D+01, KF - C 1.52891322D+01, 1.58929781D+01, 1.65618887D+01, 1.70066598D+01, KF - D 1.73865979D+01, 1.76261938D+01, 1.77191107D+01, 1.77770905D+01, KF - E 7*0.0D+00/ KF - DATA TK_CaF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CaF - 2 1.049650168369, 1.127275047230, 1.219999800085, 1.325424833802, CaF - 3 1.395399979863, 1.466375177453, 1.602299949090, 1.751500035305, CaF - 4 1.902650137509, 2.012599823488, 2.131674824672, 2.240674927773, CaF - 5 2.347274874494, 2.654249848731, 2.852474952425, 3.054950288429, CaF - 6 3.280724898247, 3.374275127538, 3.469950241027, 3.568499938115, CaF - 7 3.676624905114, 3.756299902322, 3.838824902674, 3.899124761835, CaF - 8 3.960799904857, 4.020950315096, 4.071274979958, 4.128224742242, CaF - 9 4.187025089335, 4.255575038314, 4.318549946675, 4.370650013461, CaF - A 4.432274919338, 4.472199899711, 4.516525085185, 4.568699904572, CaF - B 4.640975173566, 4.695074711372, 4.754950107892, 4.819774725915, CaF - C 4.885150193555, 5.016950003427, 5.207825389171, 5.329400025435, CaF - D 5.445799854413, 5.615949980862, 5.802624795293, 5.920849941155, CaF - E 5.969225104191, 6.000000000000, 5*0.0D+00/ CaF - DATA K_CaF/ 61023 - 1 -1.95134039D-05, 5.13371605D-02, 1.25700123D-01, 3.16339691D-01, CaF - 2 7.83813513D-01, 1.85887562D+00, 2.93966549D+00, 3.95056144D+00, CaF - 3 4.51740188D+00, 5.02217796D+00, 5.82896843D+00, 6.52975622D+00, CaF - 4 7.09857894D+00, 7.44770114D+00, 7.78056000D+00, 8.05345956D+00, CaF - 5 8.29641528D+00, 8.88069446D+00, 9.17243534D+00, 9.41016577D+00, CaF - 6 9.61787632D+00, 9.68984680D+00, 9.75745079D+00, 9.82626128D+00, CaF - 7 9.91667903D+00, 1.00099350D+01, 1.01493617D+01, 1.02907126D+01, CaF - 8 1.04740287D+01, 1.06820467D+01, 1.08661712D+01, 1.10732909D+01, CaF - 9 1.12773664D+01, 1.14988370D+01, 1.16899191D+01, 1.18464481D+01, CaF - A 1.20448823D+01, 1.21903985D+01, 1.23733742D+01, 1.26170049D+01, CaF - B 1.29862281D+01, 1.32677140D+01, 1.35699134D+01, 1.38779672D+01, CaF - C 1.41654637D+01, 1.46766601D+01, 1.52838010D+01, 1.56094696D+01, CaF - D 1.58888482D+01, 1.62550638D+01, 1.66163155D+01, 1.68298335D+01, CaF - E 1.69146052D+01, 1.69678608D+01, 5*0.0D+00/ CaF - DATA TK_ScF/ 61023 - 1 1.000000000000, 1.003375065592, 1.008600201212, 1.021975009515, ScF - 2 1.056174854717, 1.144199964952, 1.249675009156, 1.367349828291, ScF - 3 1.450949827738, 1.536274872297, 1.619549881336, 1.709900046487, ScF - 4 1.787349894697, 1.871574913115, 1.951799836058, 2.035424943257, ScF - 5 2.195049721956, 2.339875137483, 2.559125231691, 2.738275056150, ScF - 6 2.914874970430, 3.096874957675, 3.422124733303, 3.544374933750, ScF - 7 3.629875094561, 3.710849898387, 3.799024981961, 3.918424760613, ScF - 8 4.087149681616, 4.187475014438, 4.281825134828, 4.352574967176, ScF - 9 4.428149910579, 4.489999763548, 4.528250027396, 4.565274646071, ScF - A 4.614799808642, 4.670150060937, 4.740874956912, 4.810925262734, ScF - B 4.897500031262, 4.986825035852, 5.148749825745, 5.330500028441, ScF - C 5.509725152858, 5.655399809473, 5.827775282359, 5.931849998364, ScF - D 5.973425036297, 6.000000000000, 9*0.0D+00/ ScF - DATA K_ScF/ 61023 - 1 1.56915316D-05, 6.36035259D-02, 1.61146982D-01, 4.05979801D-01, ScF - 2 1.00151147D+00, 2.35221519D+00, 3.67993100D+00, 4.86622830D+00, ScF - 3 5.55986239D+00, 6.16569637D+00, 6.67567646D+00, 7.15598140D+00, ScF - 4 7.51958393D+00, 7.87553967D+00, 8.18453495D+00, 8.48193705D+00, ScF - 5 8.99510689D+00, 9.41005638D+00, 9.95404207D+00, 1.03212552D+01, ScF - 6 1.06170326D+01, 1.08618940D+01, 1.11846262D+01, 1.12796636D+01, ScF - 7 1.13454179D+01, 1.14138087D+01, 1.15000257D+01, 1.16369929D+01, ScF - 8 1.18645198D+01, 1.20174564D+01, 1.21727550D+01, 1.23024038D+01, ScF - 9 1.24730185D+01, 1.26589404D+01, 1.28002617D+01, 1.29547778D+01, ScF - A 1.31811832D+01, 1.34468649D+01, 1.37842888D+01, 1.41013271D+01, ScF - B 1.44610029D+01, 1.47944373D+01, 1.53146568D+01, 1.57999699D+01, ScF - C 1.62081046D+01, 1.65045703D+01, 1.68273316D+01, 1.70115526D+01, ScF - D 1.70833956D+01, 1.71288603D+01, 9*0.0D+00/ ScF - DATA TK_MnF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, MnF - 2 1.050600076092, 1.129750114639, 1.224349881261, 1.331374962296, MnF - 3 1.402675147980, 1.475074895541, 1.613425039264, 1.765199873949, MnF - 4 1.919550062862, 2.032175197150, 2.154099897345, 2.266475103995, MnF - 5 2.373375270818, 2.708425301777, 2.895150426374, 3.084525129768, MnF - 6 3.325199839750, 3.409799865890, 3.496300163363, 3.584850069890, MnF - 7 3.670100042239, 3.778999913012, 3.832400440104, 3.888074928849, MnF - 8 3.955975143065, 4.022250099586, 4.113050109973, 4.163975132521, MnF - 9 4.216324936550, 4.275074640629, 4.334200182902, 4.382949796208, MnF - A 4.424900160409, 4.459650108687, 4.493950059511, 4.532975197861, MnF - B 4.566299857870, 4.649324730788, 4.704475015388, 4.761025049322, MnF - C 4.829075086030, 4.898524853745, 5.037250335973, 5.224350235775, MnF - D 5.344675200463, 5.457550437035, 5.623800201797, 5.806725020971, MnF - E 5.922599679341, 5.969900246174, 6.000000000000, 4*0.0D+00/ MnF - DATA K_MnF/ 61023 - 1 -4.30715818D-05, 5.47566957D-02, 1.34555634D-01, 3.38438385D-01, MnF - 2 8.37840894D-01, 1.98393300D+00, 3.13171403D+00, 4.19500619D+00, MnF - 3 4.79106049D+00, 5.32059280D+00, 6.16113046D+00, 6.88647383D+00, MnF - 4 7.47402383D+00, 7.83410829D+00, 8.17638498D+00, 8.45849542D+00, MnF - 5 8.70276603D+00, 9.33442554D+00, 9.60361444D+00, 9.82515820D+00, MnF - 6 1.00487856D+01, 1.01155970D+01, 1.01794547D+01, 1.02431588D+01, MnF - 7 1.03093195D+01, 1.04196793D+01, 1.04934104D+01, 1.05889498D+01, MnF - 8 1.07334543D+01, 1.09020582D+01, 1.11646062D+01, 1.13198838D+01, MnF - 9 1.14803916D+01, 1.16586595D+01, 1.18369357D+01, 1.19881152D+01, MnF - A 1.21276101D+01, 1.22543887D+01, 1.23924980D+01, 1.25664770D+01, MnF - B 1.27277841D+01, 1.31592942D+01, 1.34491858D+01, 1.37358887D+01, MnF - C 1.40593540D+01, 1.43626542D+01, 1.48922205D+01, 1.54767546D+01, MnF - D 1.57947245D+01, 1.60628536D+01, 1.64183101D+01, 1.67709924D+01, MnF - E 1.69798371D+01, 1.70626136D+01, 1.71146457D+01, 4*0.0D+00/ MnF - DATA TK_NiF/ 61023 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, NiF - 2 1.053199775406, 1.136325010359, 1.231050045077, 1.349424902573, NiF - 3 1.487400198210, 1.633825208923, 1.785824856516, 1.951549831480, NiF - 4 2.102574950842, 2.251524752695, 2.401774988353, 2.573525065976, NiF - 5 2.933750155483, 3.237600184437, 3.448425061262, 3.561400174200, NiF - 6 3.669549968921, 3.770250421427, 3.865024790066, 4.058775146672, NiF - 7 4.149924638142, 4.222124901539, 4.290924786646, 4.330049935694, NiF - 8 4.368725097876, 4.424900160409, 4.474925353475, 4.515550253091, NiF - 9 4.554825268625, 4.607150014069, 4.671599814479, 4.731499864560, NiF - A 4.793449746944, 4.866775153342, 4.940574698352, 5.108874841153, NiF - B 5.289949958732, 5.513149937963, 5.658225143146, 5.822100132452, NiF - C 5.929350162349, 5.972474842731, 6.000000000000, 12*0.0D+00/ NiF - DATA K_NiF/ 61023 - 1 6.05121941D-05, 6.42878482D-02, 1.60279994D-01, 4.03997316D-01, NiF - 2 9.97613626D-01, 2.34911223D+00, 3.63087700D+00, 4.92404221D+00, NiF - 3 6.10010246D+00, 7.06172995D+00, 7.83832056D+00, 8.51036955D+00, NiF - 4 9.01953584D+00, 9.45930644D+00, 9.85760669D+00, 1.02651135D+01, NiF - 5 1.09726973D+01, 1.14425747D+01, 1.17085384D+01, 1.18328689D+01, NiF - 6 1.19424619D+01, 1.20397666D+01, 1.21330549D+01, 1.23748223D+01, NiF - 7 1.25378750D+01, 1.26933685D+01, 1.28597988D+01, 1.29620155D+01, NiF - 8 1.30699062D+01, 1.32447801D+01, 1.34272372D+01, 1.35983110D+01, NiF - 9 1.37825520D+01, 1.40490750D+01, 1.43907967D+01, 1.47032955D+01, NiF - A 1.50100204D+01, 1.53455717D+01, 1.56525631D+01, 1.62512646D+01, NiF - B 1.67745471D+01, 1.73053215D+01, 1.76057974D+01, 1.79172728D+01, NiF - C 1.81094887D+01, 1.81847511D+01, 1.82322597D+01, 12*0.0D+00/ NiF - DATA TK_CuF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, CuF - 2 1.051025005202, 1.130850138034, 1.226174920404, 1.334175028473, CuF - 3 1.406175000292, 1.478924986563, 1.618174854637, 1.772025035334, CuF - 4 1.928324793525, 2.040299918696, 2.161225121163, 2.272500031588, CuF - 5 2.377774640774, 2.717599768008, 2.908725047777, 3.228724753230, CuF - 6 3.390575256570, 3.537225312889, 3.653450002704, 3.754349972288, CuF - 7 3.837874707122, 3.921574823419, 3.997650394664, 4.087274660361, CuF - 8 4.135650126525, 4.184025215314, 4.245925106246, 4.312974914333, CuF - 9 4.385700104118, 4.427649802907, 4.471200072799, 4.512124872412, CuF - A 4.552299807074, 4.607500092333, 4.671474835725, 4.725050382034, CuF - B 4.780399818218, 4.849425254747, 4.919700009371, 5.075900002341, CuF - C 5.260950078817, 5.382899782186, 5.499075164190, 5.651049830309, CuF - D 5.821049918981, 5.928650014740, 5.972224885608, 6.000000000000, CuF - E 7*0.0D+00/ CuF - DATA K_CuF/ 61023 - 1 4.11958308D-06, 5.74897068D-02, 1.42097167D-01, 3.58119892D-01, CuF - 2 8.85749157D-01, 2.09529996D+00, 3.30268065D+00, 4.41946007D+00, CuF - 3 5.04409891D+00, 5.59511966D+00, 6.46869497D+00, 7.22401325D+00, CuF - 4 7.83156764D+00, 8.19588355D+00, 8.54087153D+00, 8.82429878D+00, CuF - 5 9.06795976D+00, 9.71187140D+00, 9.98471351D+00, 1.03247530D+01, CuF - 6 1.04553733D+01, 1.05630612D+01, 1.06510052D+01, 1.07303971D+01, CuF - 7 1.07948319D+01, 1.08579405D+01, 1.09222000D+01, 1.10304055D+01, CuF - 8 1.11139774D+01, 1.12182632D+01, 1.13791368D+01, 1.15802491D+01, CuF - 9 1.18258361D+01, 1.19848147D+01, 1.21691393D+01, 1.23634941D+01, CuF - A 1.25736638D+01, 1.28853061D+01, 1.32593521D+01, 1.35677298D+01, CuF - B 1.38727194D+01, 1.42280824D+01, 1.45597919D+01, 1.51965074D+01, CuF - C 1.58053650D+01, 1.61423801D+01, 1.64282636D+01, 1.67633609D+01, CuF - D 1.71007081D+01, 1.72996166D+01, 1.73776783D+01, 1.74267861D+01, CuF - E 7*0.0D+00/ CuF - DATA TK_ZnF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnF - 2 1.049375162237, 1.126625036464, 1.218475049956, 1.322825161996, ZnF - 3 1.392224920676, 1.462275094795, 1.596824821782, 1.745549906402, ZnF - 4 1.897350027780, 2.023074931140, 2.159374966499, 2.283250144244, ZnF - 5 2.406875129174, 2.581825303134, 2.769625391100, 3.259100031194, ZnF - 6 3.394400330818, 3.510675113226, 3.729174689247, 3.821975106758, ZnF - 7 3.915124941992, 3.956925348882, 3.997200355627, 4.070374791210, ZnF - 8 4.120950074701, 4.171099897945, 4.252599590774, 4.290049932882, ZnF - 9 4.330124952204, 4.387949903984, 4.449774838681, 4.510500145679, ZnF - A 4.565999795880, 4.645975280594, 4.702275295097, 4.765325284772, ZnF - B 4.831800330502, 4.898574845085, 5.029674795483, 5.221475018739, ZnF - C 5.340600042414, 5.451975234573, 5.620324962502, 5.806850000238, ZnF - D 5.922424671131, 5.969825230398, 6.000000000000, 8*0.0D+00/ ZnF - DATA K_ZnF/ 61023 - 1 -4.80438803D-05, 5.22860667D-02, 1.27646492D-01, 3.20695687D-01, ZnF - 2 7.94430062D-01, 1.88528985D+00, 2.97776254D+00, 4.00008131D+00, ZnF - 3 4.57496530D+00, 5.08476266D+00, 5.90260798D+00, 6.61756417D+00, ZnF - 4 7.20065949D+00, 7.60332680D+00, 7.98118199D+00, 8.28551984D+00, ZnF - 5 8.55961824D+00, 8.90160436D+00, 9.21028304D+00, 9.77296666D+00, ZnF - 6 9.88336729D+00, 9.96721287D+00, 1.01004134D+01, 1.01492021D+01, ZnF - 7 1.02000350D+01, 1.02275808D+01, 1.02608150D+01, 1.03539190D+01, ZnF - 8 1.04588426D+01, 1.06048133D+01, 1.09174876D+01, 1.10794481D+01, ZnF - 9 1.12581752D+01, 1.15227911D+01, 1.18212692D+01, 1.21433807D+01, ZnF - A 1.24658849D+01, 1.29551847D+01, 1.32955225D+01, 1.36576654D+01, ZnF - B 1.40111930D+01, 1.43358411D+01, 1.48919232D+01, 1.55506292D+01, ZnF - C 1.58914456D+01, 1.61753930D+01, 1.65570795D+01, 1.69325878D+01, ZnF - D 1.71477713D+01, 1.72330738D+01, 1.72866060D+01, 8*0.0D+00/ ZnF - DATA TK_GaF/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, GaF - 2 1.053899791644, 1.138149828472, 1.239599819991, 1.354225008231, GaF - 3 1.430349824424, 1.506150142125, 1.650025098376, 1.807174900994, GaF - 4 1.971274829329, 2.130799963805, 2.296824778328, 2.465849997850, GaF - 5 2.605274605505, 2.714425037504, 2.950374891691, 3.107650059802, GaF - 6 3.280149775906, 3.511350003243, 3.708675250303, 3.785649982463, GaF - 7 3.870099913649, 3.934350294684, 3.996825275342, 4.037975303395, GaF - 8 4.079624996256, 4.140650230080, 4.201275079464, 4.241525117464, GaF - 9 4.285049854105, 4.321675044914, 4.358974819495, 4.432724928830, GaF - A 4.462449635981, 4.494125029877, 4.531625089373, 4.567400085166, GaF - B 4.615449869591, 4.669124894927, 4.736925068669, 4.805800174627, GaF - C 4.876624725092, 4.946625050648, 5.123200308884, 5.295574988802, GaF - D 5.505450038212, 5.653474976959, 5.823725015869, 5.929650225610, GaF - E 5.972624865181, 6.000000000000, 5*0.0D+00/ GaF - DATA K_GaF/ 61023 - 1 5.19123441D-05, 5.97365482D-02, 1.50058528D-01, 3.77423066D-01, GaF - 2 9.31778220D-01, 2.19362399D+00, 3.45067277D+00, 4.59664328D+00, GaF - 3 5.22931719D+00, 5.77644004D+00, 6.63318629D+00, 7.36437567D+00, GaF - 4 7.96845025D+00, 8.44910749D+00, 8.87543785D+00, 9.26059692D+00, GaF - 5 9.55635073D+00, 9.77742450D+00, 1.02118885D+01, 1.04558962D+01, GaF - 6 1.06777310D+01, 1.09074114D+01, 1.10490645D+01, 1.10907115D+01, GaF - 7 1.11292231D+01, 1.11588150D+01, 1.11975450D+01, 1.12341413D+01, GaF - 8 1.12832870D+01, 1.13776779D+01, 1.14910770D+01, 1.15720007D+01, GaF - 9 1.16615796D+01, 1.17382428D+01, 1.18188209D+01, 1.19978486D+01, GaF - A 1.20832787D+01, 1.21858183D+01, 1.23234810D+01, 1.24697479D+01, GaF - B 1.26826325D+01, 1.29306386D+01, 1.32411921D+01, 1.35404852D+01, GaF - C 1.38256348D+01, 1.40844894D+01, 1.46487856D+01, 1.51055369D+01, GaF - D 1.55774550D+01, 1.58729006D+01, 1.61870821D+01, 1.63725464D+01, GaF - E 1.64460818D+01, 1.64924754D+01, 5*0.0D+00/ GaF - DATA TK_GeF/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, GeF - 2 1.050525088603, 1.129525108271, 1.224524886520, 1.331849971755, GeF - 3 1.402700148499, 1.474399882592, 1.612175179346, 1.765874889605, GeF - 4 1.910774858850, 2.196124939636, 2.299375063546, 2.407700232249, GeF - 5 2.533125165896, 2.671149883852, 2.870324960196, 3.077350322049, GeF - 6 3.276850013582, 3.400524740486, 3.528400005915, 3.668249708028, GeF - 7 3.778100066662, 3.859074817535, 3.943999867877, 4.010275192496, GeF - 8 4.068824895545, 4.122550398267, 4.158850040767, 4.194574771032, GeF - 9 4.256324909032, 4.321900090158, 4.386175025022, 4.436450182551, GeF - A 4.483049995994, 4.521775148329, 4.557724919487, 4.608299954690, GeF - B 4.663450214928, 4.720425190561, 4.775624738836, 4.844350126851, GeF - C 4.914050120222, 5.069524773132, 5.246250146978, 5.472999947452, GeF - D 5.636200026725, 5.818624938758, 5.926974858912, 5.971599992799, GeF - E 6.000000000000, 6*0.0D+00/ GeF - DATA K_GeF/ 61023 - 1 7.82079665D-05, 5.28145592D-02, 1.30227137D-01, 3.28023139D-01, GeF - 2 8.11822096D-01, 1.92244609D+00, 3.04202782D+00, 4.07797485D+00, GeF - 3 4.65405443D+00, 5.16509054D+00, 5.98279061D+00, 6.70117500D+00, GeF - 4 7.24464516D+00, 8.08070654D+00, 8.34381901D+00, 8.61300432D+00, GeF - 5 8.91929352D+00, 9.24339185D+00, 9.66500024D+00, 1.00252252D+01, GeF - 6 1.02976549D+01, 1.04375123D+01, 1.05651895D+01, 1.06882054D+01, GeF - 7 1.07707309D+01, 1.08210172D+01, 1.08646997D+01, 1.08999013D+01, GeF - 8 1.09452166D+01, 1.10123732D+01, 1.10764878D+01, 1.11548312D+01, GeF - 9 1.13196086D+01, 1.15206809D+01, 1.17353915D+01, 1.19202404D+01, GeF - A 1.21123935D+01, 1.22904478D+01, 1.24698462D+01, 1.27385929D+01, GeF - B 1.30402409D+01, 1.33470841D+01, 1.36310803D+01, 1.39609007D+01, GeF - C 1.42672548D+01, 1.48578384D+01, 1.54051274D+01, 1.59741835D+01, GeF - D 1.63225348D+01, 1.66730104D+01, 1.68676506D+01, 1.69455914D+01, GeF - E 1.69946111D+01, 6*0.0D+00/ GeF - DATA TK_AsF/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, AsF - 2 1.052274796699, 1.134000208651, 1.231775065445, 1.342525195783, AsF - 3 1.415274956031, 1.487950125328, 1.621374913860, 1.773625069414, AsF - 4 1.945725181819, 2.067475120382, 2.187175033812, 2.302899866594, AsF - 5 2.407350232745, 2.713124757015, 2.852200000431, 2.994699945268, AsF - 6 3.269775412036, 3.443399970846, 3.576025027710, 3.697500249448, AsF - 7 3.772200074213, 3.859974668610, 3.931200108015, 4.008899999595, AsF - 8 4.082500453389, 4.195474804359, 4.270575357678, 4.346475027066, AsF - 9 4.423874944048, 4.463099756615, 4.503324758656, 4.552474776986, AsF - A 4.616024991683, 4.670500001447, 4.748425262609, 4.830500052480, AsF - B 4.898124923020, 4.963349803202, 5.117550288479, 5.291349724291, AsF - C 5.507724746071, 5.657375236072, 5.826875196392, 5.930675189572, AsF - D 5.973024950739, 6.000000000000, 9*0.0D+00/ AsF - DATA K_AsF/ 61023 - 1 1.33612280D-05, 5.71635842D-02, 1.42603185D-01, 3.58664247D-01, AsF - 2 8.87057314D-01, 2.09405437D+00, 3.29652884D+00, 4.40384695D+00, AsF - 3 5.01258537D+00, 5.54342720D+00, 6.35378330D+00, 7.07528884D+00, AsF - 4 7.69858072D+00, 8.05079574D+00, 8.34774410D+00, 8.60235464D+00, AsF - 5 8.81175285D+00, 9.33142587D+00, 9.52306635D+00, 9.69242426D+00, AsF - 6 9.95397561D+00, 1.00848833D+01, 1.01766841D+01, 1.02621145D+01, AsF - 7 1.03147440D+01, 1.03705598D+01, 1.04047491D+01, 1.04264899D+01, AsF - 8 1.04352779D+01, 1.04548800D+01, 1.04990604D+01, 1.05904136D+01, AsF - 9 1.07514193D+01, 1.08668643D+01, 1.10120863D+01, 1.12245201D+01, AsF - A 1.15406849D+01, 1.18285288D+01, 1.22365041D+01, 1.26390947D+01, AsF - B 1.29434517D+01, 1.32133324D+01, 1.37687196D+01, 1.42839377D+01, AsF - C 1.48123832D+01, 1.51288214D+01, 1.54551573D+01, 1.56428946D+01, AsF - D 1.57174332D+01, 1.57643687D+01, 9*0.0D+00/ AsF - DATA TK_SeF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, SeF - 2 1.051000009372, 1.130725135634, 1.225724912895, 1.334075025860, SeF - 3 1.404550186948, 1.475324901124, 1.609350118933, 1.757850183293, SeF - 4 1.922050124802, 2.097174903355, 2.272350056899, 2.431750000200, SeF - 5 2.613899953426, 2.785850029703, 3.033725060933, 3.174975189802, SeF - 6 3.357975008958, 3.620975108160, 3.845300219721, 3.932474879240, SeF - 7 4.020675360685, 4.102250007762, 4.181525048169, 4.226725088583, SeF - 8 4.271750170731, 4.368100208545, 4.454874945553, 4.499250134430, SeF - 9 4.540999799298, 4.608724881567, 4.661650199718, 4.716049976525, SeF - A 4.769700381801, 4.841924836788, 4.913775166004, 5.081975352885, SeF - B 5.270125427916, 5.392249966924, 5.505150087662, 5.663400234748, SeF - C 5.815299655598, 5.926774891931, 5.971599992799, 6.000000000000, SeF - D 11*0.0D+00/ SeF - DATA K_SeF/ 61023 - 1 -1.62101946D-06, 5.60935142D-02, 1.38656079D-01, 3.49038098D-01, SeF - 2 8.64018945D-01, 2.04356157D+00, 3.21956401D+00, 4.31535821D+00, SeF - 3 4.91441962D+00, 5.44167326D+00, 6.27443639D+00, 7.00325147D+00, SeF - 4 7.64055990D+00, 8.18729580D+00, 8.64501616D+00, 9.00919868D+00, SeF - 5 9.37399623D+00, 9.66955660D+00, 1.00275583D+01, 1.02069675D+01, SeF - 6 1.04195008D+01, 1.06931047D+01, 1.09084701D+01, 1.09890420D+01, SeF - 7 1.10701928D+01, 1.11502162D+01, 1.12456064D+01, 1.13158204D+01, SeF - 8 1.14025199D+01, 1.16580159D+01, 1.19841732D+01, 1.21917226D+01, SeF - 9 1.24113947D+01, 1.28031746D+01, 1.31208726D+01, 1.34418439D+01, SeF - A 1.37440102D+01, 1.41214853D+01, 1.44620991D+01, 1.51375391D+01, SeF - B 1.57371286D+01, 1.60640026D+01, 1.63346397D+01, 1.66761569D+01, SeF - C 1.69738841D+01, 1.71788609D+01, 1.72587512D+01, 1.73087168D+01, SeF - D 11*0.0D+00/ SeF - DATA TK_BrF/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, BrF - 2 1.051524921800, 1.132125162512, 1.227599945437, 1.336500071975, BrF - 3 1.410724865590, 1.485575154581, 1.627975076028, 1.779150195278, BrF - 4 1.948999977529, 2.120249934415, 2.286950263248, 2.452475320833, BrF - 5 2.615874947112, 2.766550084261, 2.906550058538, 3.206425222707, BrF - 6 3.351450146315, 3.486950060002, 3.692625111511, 3.780274800095, BrF - 7 3.869350003144, 3.943150019880, 4.027025054119, 4.095425182376, BrF - 8 4.170000089036, 4.247150368584, 4.293624768673, 4.338249777011, BrF - 9 4.470200245887, 4.508299873318, 4.545050089589, 4.633824967875, BrF - A 4.698450066911, 4.764800295509, 4.841824854367, 4.919349937977, BrF - B 5.084300154815, 5.273074934367, 5.393025040278, 5.503974894809, BrF - C 5.651424910215, 5.817575116874, 5.927549782783, 5.971774962785, BrF - D 6.000000000000, 10*0.0D+00/ BrF - DATA K_BrF/ 61023 - 1 -4.33771027D-05, 6.01182763D-02, 1.48897171D-01, 3.75424093D-01, BrF - 2 9.28033012D-01, 2.19298610D+00, 3.44335969D+00, 4.60538547D+00, BrF - 3 5.26724073D+00, 5.84712731D+00, 6.75571435D+00, 7.50898328D+00, BrF - 4 8.17331670D+00, 8.71081877D+00, 9.14967361D+00, 9.52643364D+00, BrF - 5 9.84793611D+00, 1.01013144D+01, 1.03019726D+01, 1.06429658D+01, BrF - 6 1.07787567D+01, 1.08914853D+01, 1.09981279D+01, 1.09946905D+01, BrF - 7 1.09595476D+01, 1.09171245D+01, 1.08691070D+01, 1.08403687D+01, BrF - 8 1.08336491D+01, 1.08809829D+01, 1.09528408D+01, 1.10604345D+01, BrF - 9 1.16013088D+01, 1.18135837D+01, 1.20375046D+01, 1.26234227D+01, BrF - A 1.30540255D+01, 1.34746685D+01, 1.39235225D+01, 1.43299059D+01, BrF - B 1.50583927D+01, 1.57150163D+01, 1.60615319D+01, 1.63462369D+01, BrF - C 1.66844707D+01, 1.70257303D+01, 1.72348464D+01, 1.73160138D+01, BrF - D 1.73670547D+01, 10*0.0D+00/ BrF - DATA TK_RbF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, RbF - 2 1.049675168927, 1.127375048886, 1.219924812374, 1.325174829727, RbF - 3 1.395324978040, 1.466800186168, 1.605050024369, 1.755225114524, RbF - 4 1.906574944145, 2.025199655398, 2.145600342839, 2.259400103586, RbF - 5 2.377324610633, 2.531024942269, 2.697550230187, 3.066349874913, RbF - 6 3.299425067468, 3.468149854530, 3.549150015470, 3.630600021153, RbF - 7 3.681075115603, 3.752599598963, 3.810800278639, 3.851775070280, RbF - 8 3.892624959907, 3.942750091410, 4.000049991427, 4.075049803593, RbF - 9 4.153949902171, 4.230524642570, 4.303374963827, 4.371750252668, RbF - A 4.430825167673, 4.471400038181, 4.512324838780, 4.569024850065, RbF - B 4.636749936490, 4.691124831613, 4.752299625399, 4.817200072804, RbF - C 4.882874760318, 5.013550031427, 5.204375043507, 5.326700174083, RbF - D 5.445024677411, 5.617325268292, 5.805425236593, 5.921749786856, RbF - E 5.969575177812, 6.000000000000, 5*0.0D+00/ RbF - DATA K_RbF/ 61023 - 1 -8.69112123D-05, 5.49559818D-02, 1.34652191D-01, 3.39368153D-01, RbF - 2 8.40131941D-01, 1.99181668D+00, 3.14471099D+00, 4.22145290D+00, RbF - 3 4.82644189D+00, 5.36626039D+00, 6.23291589D+00, 6.97230831D+00, RbF - 4 7.56513352D+00, 7.95145544D+00, 8.28946917D+00, 8.56816497D+00, RbF - 5 8.82188166D+00, 9.10683322D+00, 9.36521036D+00, 9.78805249D+00, RbF - 6 9.97443116D+00, 1.00792549D+01, 1.01236303D+01, 1.01704989D+01, RbF - 7 1.02067635D+01, 1.02834347D+01, 1.03841874D+01, 1.04816706D+01, RbF - 8 1.05998462D+01, 1.07666535D+01, 1.09733492D+01, 1.12481864D+01, RbF - 9 1.15262745D+01, 1.17802146D+01, 1.20104481D+01, 1.22272271D+01, RbF - A 1.24309394D+01, 1.25891120D+01, 1.27684581D+01, 1.30488814D+01, RbF - B 1.34148871D+01, 1.37140995D+01, 1.40409330D+01, 1.43673645D+01, RbF - C 1.46728889D+01, 1.52082966D+01, 1.58460057D+01, 1.61872495D+01, RbF - D 1.64806488D+01, 1.68603965D+01, 1.72300803D+01, 1.74424896D+01, RbF - E 1.75270979D+01, 1.75802139D+01, 5*0.0D+00/ RbF - DATA TK_SrF/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, SrF - 2 1.050525088603, 1.129525108271, 1.223974869990, 1.330799950846, SrF - 3 1.400925112949, 1.471899830890, 1.608575093670, 1.763624842518, SrF - 4 1.921375108622, 2.030949932194, 2.144700381596, 2.253399786996, SrF - 5 2.359349758446, 2.660574979356, 2.827800283454, 3.026049850122, SrF - 6 3.250699885585, 3.337974726260, 3.427124842564, 3.502824638970, SrF - 7 3.575724961143, 3.687599987568, 3.752449585821, 3.819224813997, SrF - 8 3.880999947758, 3.940899794661, 4.058700130965, 4.115424865331, SrF - 9 4.174375059981, 4.241800175994, 4.310950248323, 4.372000307034, SrF - A 4.427849845976, 4.466674882970, 4.506874805956, 4.540949808424, SrF - B 4.573625027192, 4.641900017653, 4.698800012203, 4.757974801479, SrF - C 4.825049800293, 4.892824984204, 5.027825092559, 5.216849842094, SrF - D 5.337399647894, 5.452900285426, 5.621950307475, 5.805700190981, SrF - E 5.921974748281, 5.969675198846, 6.000000000000, 4*0.0D+00/ SrF - DATA K_SrF/ 61023 - 1 -9.77895502D-05, 5.16331964D-02, 1.27571127D-01, 3.21605584D-01, SrF - 2 7.96244783D-01, 1.88609897D+00, 2.97943409D+00, 3.99385968D+00, SrF - 3 4.55577105D+00, 5.05518687D+00, 5.85778925D+00, 6.57545477D+00, SrF - 4 7.15651063D+00, 7.49644308D+00, 7.80813116D+00, 8.07470346D+00, SrF - 5 8.30971235D+00, 8.86124786D+00, 9.10011305D+00, 9.33064415D+00, SrF - 6 9.53649005D+00, 9.60375770D+00, 9.66704933D+00, 9.71910923D+00, SrF - 7 9.77261545D+00, 9.87941545D+00, 9.96678831D+00, 1.00840688D+01, SrF - 8 1.02208604D+01, 1.03792147D+01, 1.07384425D+01, 1.09160247D+01, SrF - 9 1.10940781D+01, 1.12860879D+01, 1.14723119D+01, 1.16364967D+01, SrF - A 1.18000545D+01, 1.19295559D+01, 1.20821075D+01, 1.22267102D+01, SrF - B 1.23767510D+01, 1.27121813D+01, 1.29968375D+01, 1.32837401D+01, SrF - C 1.35893819D+01, 1.38741186D+01, 1.43723307D+01, 1.49448342D+01, SrF - D 1.52539313D+01, 1.55204866D+01, 1.58723498D+01, 1.62188443D+01, SrF - E 1.64247376D+01, 1.65069358D+01, 1.65586040D+01, 4*0.0D+00/ SrF - DATA TK_YF/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, YF - 2 1.054374802663, 1.139349859814, 1.241799792113, 1.357275087669, YF - 3 1.432424876947, 1.507475162451, 1.648975066210, 1.808124918819, YF - 4 1.971349831343, 2.101000219775, 2.224950383041, 2.341524896714, YF - 5 2.451775174376, 2.753924890966, 2.950950016132, 3.190649705375, YF - 6 3.309425286721, 3.421674809458, 3.625974821302, 3.698125139013, YF - 7 3.772075096470, 3.871550213620, 3.974175208139, 4.042624553703, YF - 8 4.112875139736, 4.186875114301, 4.254825097571, 4.300925051478, YF - 9 4.343825025226, 4.439299694523, 4.474125186649, 4.510900078413, YF - A 4.562799964702, 4.619474960604, 4.670150060937, 4.741475083392, YF - B 4.819724735014, 4.903325012240, 4.986399943659, 5.172274706810, YF - C 5.343975047198, 5.514300202395, 5.661550187481, 5.833800229409, YF - D 5.933750150661, 5.974150191370, 6.000000000000, 8*0.0D+00/ YF - DATA K_YF/ 61023 - 1 -7.69828930D-05, 6.18770477D-02, 1.55381163D-01, 3.91818628D-01, YF - 2 9.67621375D-01, 2.27575150D+00, 3.57744359D+00, 4.75812967D+00, YF - 3 5.39641225D+00, 5.95049821D+00, 6.81354196D+00, 7.57069281D+00, YF - 4 8.18299734D+00, 8.58777131D+00, 8.93000807D+00, 9.22636053D+00, YF - 5 9.49132627D+00, 1.01418243D+01, 1.04859233D+01, 1.08130501D+01, YF - 6 1.09436611D+01, 1.10540875D+01, 1.12595587D+01, 1.13480549D+01, YF - 7 1.14503135D+01, 1.15973084D+01, 1.17416175D+01, 1.18266901D+01, YF - 8 1.19046095D+01, 1.19800823D+01, 1.20485480D+01, 1.20981530D+01, YF - 9 1.21502122D+01, 1.23123507D+01, 1.23979226D+01, 1.25080476D+01, YF - A 1.26969029D+01, 1.29366593D+01, 1.31659485D+01, 1.34908437D+01, YF - B 1.38319323D+01, 1.41689906D+01, 1.44743616D+01, 1.50622960D+01, YF - C 1.55128145D+01, 1.58974807D+01, 1.61950768D+01, 1.65149910D+01, YF - D 1.66906461D+01, 1.67600363D+01, 1.68040104D+01, 8*0.0D+00/ YF - DATA TK_AgF/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, AgF - 2 1.051274963501, 1.131475150033, 1.226849931667, 1.334925048074, AgF - 3 1.406999862669, 1.479725007262, 1.619899888131, 1.777075138530, AgF - 4 1.937425014109, 2.053549990088, 2.174775129991, 2.293299711373, AgF - 5 2.403599957783, 2.749850013451, 3.012849880940, 3.276124861112, AgF - 6 3.495199936516, 3.618900068922, 3.733299951341, 3.817850042918, AgF - 7 3.906074965507, 3.981774914677, 4.032850224033, 4.081875324075, AgF - 8 4.129399997833, 4.176499945579, 4.237925126954, 4.305500219091, AgF - 9 4.377399602303, 4.430625201926, 4.484099817250, 4.521025286761, AgF - A 4.557999978910, 4.608799868663, 4.663250248095, 4.719700194252, AgF - B 4.774899621779, 4.843549957707, 4.913550203462, 5.065724740154, AgF - C 5.243325171371, 5.361700025717, 5.473575075215, 5.636549965340, AgF - D 5.818499959962, 5.926949863040, 5.971599992799, 6.000000000000, AgF - E 7*0.0D+00/ AgF - DATA K_AgF/ 61023 - 1 -5.51786175D-05, 5.72320089D-02, 1.41327120D-01, 3.55765683D-01, AgF - 2 8.79815004D-01, 2.08052657D+00, 3.27389037D+00, 4.37816755D+00, AgF - 3 4.99617984D+00, 5.54077126D+00, 6.41005042D+00, 7.17111644D+00, AgF - 4 7.78365992D+00, 8.15359327D+00, 8.49112002D+00, 8.78322410D+00, AgF - 5 9.02665170D+00, 9.63644902D+00, 9.96562505D+00, 1.02084806D+01, AgF - 6 1.03604561D+01, 1.04276553D+01, 1.04767121D+01, 1.05058748D+01, AgF - 7 1.05358146D+01, 1.05732119D+01, 1.06148090D+01, 1.06753727D+01, AgF - 8 1.07583804D+01, 1.08650874D+01, 1.10348549D+01, 1.12485876D+01, AgF - 9 1.14984916D+01, 1.17039234D+01, 1.19382390D+01, 1.21197677D+01, AgF - A 1.23167047D+01, 1.26048912D+01, 1.29228352D+01, 1.32478811D+01, AgF - B 1.35521219D+01, 1.39055925D+01, 1.42357842D+01, 1.48558435D+01, AgF - C 1.54419138D+01, 1.57710551D+01, 1.60484658D+01, 1.64089660D+01, AgF - D 1.67683442D+01, 1.69674617D+01, 1.70469454D+01, 1.70968468D+01, AgF - E 7*0.0D+00/ AgF - DATA TK_CdF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CdF - 2 1.049625167812, 1.127250046816, 1.219474886106, 1.324374923174, CdF - 3 1.393949952745, 1.465050150284, 1.600774910781, 1.748999972668, CdF - 4 1.901800117985, 2.026174870434, 2.158575104454, 2.289050110927, CdF - 5 2.410374930359, 2.592299774276, 2.748525245490, 3.236049878665, CdF - 6 3.394875434026, 3.530749892015, 3.709900051608, 3.803349945672, CdF - 7 3.897949952768, 3.980474649278, 4.051249974758, 4.107300019707, CdF - 8 4.162075285949, 4.242850266624, 4.281124982783, 4.323000129445, CdF - 9 4.382924791032, 4.452700307723, 4.501424768997, 4.536825238199, CdF - A 4.572050121903, 4.613924960023, 4.662575360032, 4.730049537830, CdF - B 4.798949963295, 4.910674992224, 5.030349817811, 5.133824979522, CdF - C 5.232875002331, 5.348925158213, 5.455675069502, 5.623250295906, CdF - D 5.811250215053, 5.923999974290, 5.970450190031, 6.000000000000, CdF - E 7*0.0D+00/ CdF - DATA K_CdF/ 61023 - 1 -3.84345935D-05, 5.16603213D-02, 1.26518216D-01, 3.18424451D-01, CdF - 2 7.88613186D-01, 1.87075390D+00, 2.95315960D+00, 3.96677464D+00, CdF - 3 4.53507251D+00, 5.04495734D+00, 5.85697999D+00, 6.55888276D+00, CdF - 4 7.13787100D+00, 7.53141823D+00, 7.89480113D+00, 8.21032632D+00, CdF - 5 8.47249158D+00, 8.81480418D+00, 9.06310827D+00, 9.61930724D+00, CdF - 6 9.75060825D+00, 9.85091232D+00, 9.97139387D+00, 1.00324479D+01, CdF - 7 1.00998599D+01, 1.01756606D+01, 1.02724990D+01, 1.03867881D+01, CdF - 8 1.05398526D+01, 1.08311046D+01, 1.09858383D+01, 1.11608159D+01, CdF - 9 1.14185134D+01, 1.17384297D+01, 1.19849701D+01, 1.21782454D+01, CdF - A 1.23805540D+01, 1.26289988D+01, 1.29197319D+01, 1.33110189D+01, CdF - B 1.36839345D+01, 1.42215406D+01, 1.47118685D+01, 1.50768243D+01, CdF - C 1.53851410D+01, 1.57059027D+01, 1.59706287D+01, 1.63424127D+01, CdF - D 1.67144460D+01, 1.69216206D+01, 1.70043226D+01, 1.70562394D+01, CdF - E 7*0.0D+00/ CdF - DATA TK_InF/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, InF - 2 1.053974793384, 1.138424835655, 1.239674807187, 1.354125006212, InF - 3 1.432024866822, 1.510275183389, 1.657199826593, 1.807899915918, InF - 4 1.973149873245, 2.123700213222, 2.273299901327, 2.407075172783, InF - 5 2.598800123453, 2.742100226731, 2.880600007373, 2.992125229543, InF - 6 3.099450264394, 3.396125262785, 3.604724581777, 3.747600398376, InF - 7 3.808625118133, 3.872425394637, 4.015375277343, 4.057174935362, InF - 8 4.101025219660, 4.197925161787, 4.242175255808, 4.288500199742, InF - 9 4.351475139918, 4.431924979281, 4.462499627529, 4.494924894405, InF - A 4.533150166495, 4.569674741050, 4.616700135008, 4.669975080961, InF - B 4.741825157173, 4.813424848624, 4.901099841319, 4.991375059536, InF - C 5.149149754133, 5.335050037156, 5.514975357606, 5.661325138424, InF - D 5.832025352464, 5.933275052594, 5.973975153939, 6.000000000000, InF - E 7*0.0D+00/ InF - DATA K_InF/ 61023 - 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.74096721D-01, InF - 2 9.23723031D-01, 2.17570875D+00, 3.41780671D+00, 4.55144321D+00, InF - 3 5.19216568D+00, 5.74918569D+00, 6.60871401D+00, 7.30025531D+00, InF - 4 7.90351702D+00, 8.35496489D+00, 8.73807198D+00, 9.03740550D+00, InF - 5 9.40465126D+00, 9.63716976D+00, 9.83720307D+00, 9.98913225D+00, InF - 6 1.01325370D+01, 1.05071812D+01, 1.07215828D+01, 1.08317799D+01, InF - 7 1.08684769D+01, 1.09017308D+01, 1.09876681D+01, 1.10270437D+01, InF - 8 1.10785393D+01, 1.12225694D+01, 1.12966757D+01, 1.13775142D+01, InF - 9 1.14950380D+01, 1.16766190D+01, 1.17625651D+01, 1.18673079D+01, InF - A 1.20095523D+01, 1.21625549D+01, 1.23772973D+01, 1.26324089D+01, InF - B 1.29755314D+01, 1.33009619D+01, 1.36678312D+01, 1.40081770D+01, InF - C 1.45224170D+01, 1.50253164D+01, 1.54373518D+01, 1.57354519D+01, InF - D 1.60545983D+01, 1.62334883D+01, 1.63037054D+01, 1.63481600D+01, InF - E 7*0.0D+00/ InF - DATA TK_SnF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, SnF - 2 1.051174980181, 1.131200144754, 1.226824931250, 1.335800061736, SnF - 3 1.409424834052, 1.483150101323, 1.623724969469, 1.771650022961, SnF - 4 1.925275136781, 2.048449855391, 2.177249815895, 2.320824886514, SnF - 5 2.550075169688, 2.681600037926, 2.829375039299, 2.920724955209, SnF - 6 3.011175028237, 3.244524953428, 3.332475440120, 3.429425174834, SnF - 7 3.524274735034, 3.622600416192, 3.807449890068, 3.879174939314, SnF - 8 3.952600317757, 4.008849988727, 4.057399896794, 4.098700110271, SnF - 9 4.139700277798, 4.194149838692, 4.260750090934, 4.318374975469, SnF - A 4.385900070814, 4.430475227616, 4.474575280489, 4.516250132543, SnF - B 4.554100113978, 4.615349848358, 4.666474710905, 4.724925374686, SnF - C 4.782775208827, 4.853099859845, 4.924150019103, 5.085449956744, SnF - D 5.270250406669, 5.503974894809, 5.653799922852, 5.821900091791, SnF - E 5.929050099088, 5.972374859882, 6.000000000000, 4*0.0D+00/ SnF - DATA K_SnF/ 61023 - 1 -9.16253484D-05, 5.25438220D-02, 1.30430481D-01, 3.28661875D-01, SnF - 2 8.13526368D-01, 1.92511589D+00, 3.03704956D+00, 4.07311542D+00, SnF - 3 4.66063491D+00, 5.17441290D+00, 5.98786015D+00, 6.66484049D+00, SnF - 4 7.22955133D+00, 7.60942214D+00, 7.95648244D+00, 8.29777943D+00, SnF - 5 8.76287682D+00, 8.99340705D+00, 9.23513010D+00, 9.38248235D+00, SnF - 6 9.52954292D+00, 9.90411516D+00, 1.00353608D+01, 1.01699513D+01, SnF - 7 1.02906854D+01, 1.04039170D+01, 1.05771870D+01, 1.06277693D+01, SnF - 8 1.06724544D+01, 1.07075468D+01, 1.07446930D+01, 1.07858840D+01, SnF - 9 1.08387444D+01, 1.09298940D+01, 1.10718975D+01, 1.12166079D+01, SnF - A 1.14100786D+01, 1.15565894D+01, 1.17222621D+01, 1.19009405D+01, SnF - B 1.20810299D+01, 1.23977183D+01, 1.26715918D+01, 1.29800839D+01, SnF - C 1.32713466D+01, 1.36008659D+01, 1.39053940D+01, 1.45016913D+01, SnF - D 1.50573683D+01, 1.56275056D+01, 1.59413658D+01, 1.62621435D+01, SnF - E 1.64542619D+01, 1.65298384D+01, 1.65774810D+01, 4*0.0D+00/ SnF - DATA TK_SbF/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, SbF - 2 1.052324788359, 1.134200213842, 1.231400054910, 1.341825190356, SbF - 3 1.416099974223, 1.490799796084, 1.632425169428, 1.784524826515, SbF - 4 1.960675068372, 2.126924658128, 2.286500168613, 2.532800220318, SbF - 5 2.635325185757, 2.742025210576, 3.013399994860, 3.255674992096, SbF - 6 3.585999875744, 3.712924724131, 3.844300117229, 3.914775000924, SbF - 7 3.992050219557, 4.068649922798, 4.171299863201, 4.242000218561, SbF - 8 4.335050037000, 4.473099972904, 4.513975127040, 4.553049890006, SbF - 9 4.613150094102, 4.663450214928, 4.723049973312, 4.783425102539, SbF - A 4.861875067145, 4.941849975473, 5.098650086847, 5.303625010543, SbF - B 5.505749988763, 5.652675110145, 5.823824999714, 5.930425230254, SbF - C 5.972874918654, 6.000000000000, 13*0.0D+00/ SbF - DATA K_SbF/ 61023 - 1 4.41641246D-05, 5.67279964D-02, 1.41470892D-01, 3.56198696D-01, SbF - 2 8.80680235D-01, 2.07991068D+00, 3.26615063D+00, 4.36304313D+00, SbF - 3 4.98010489D+00, 5.52054910D+00, 6.36814934D+00, 7.08304524D+00, SbF - 4 7.73453204D+00, 8.23160498D+00, 8.63546569D+00, 9.14528891D+00, SbF - 5 9.31578105D+00, 9.46710381D+00, 9.75286119D+00, 9.93013648D+00, SbF - 6 1.01307622D+01, 1.02169668D+01, 1.03103271D+01, 1.03579687D+01, SbF - 7 1.04075843D+01, 1.04596525D+01, 1.05579485D+01, 1.06632020D+01, SbF - 8 1.08616663D+01, 1.13102919D+01, 1.14909446D+01, 1.16844563D+01, SbF - 9 1.20104446D+01, 1.22949148D+01, 1.26289475D+01, 1.29528116D+01, SbF - A 1.33433518D+01, 1.37041523D+01, 1.43118766D+01, 1.49491201D+01, SbF - B 1.54566668D+01, 1.57753665D+01, 1.61108961D+01, 1.63059993D+01, SbF - C 1.63814055D+01, 1.64289978D+01, 13*0.0D+00/ SbF - DATA TK_IF/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, IF - 2 1.051974846739, 1.133350191777, 1.229725007541, 1.339375144810, IF - 3 1.415249955479, 1.492274821279, 1.638424837036, 1.790449982932, IF - 4 1.964675131851, 2.139225159211, 2.306200104221, 2.472849938706, IF - 5 2.667699594220, 2.821199945762, 2.973450055338, 3.214425028150, IF - 6 3.346849976924, 3.475800249857, 3.562524988408, 3.671824749147, IF - 7 3.749450081414, 3.828850115843, 3.966799838866, 4.050250146994, IF - 8 4.114699829347, 4.167349575608, 4.213499841896, 4.248900206392, IF - 9 4.281750118537, 4.327075245963, 4.373875179756, 4.488874960513, IF - A 4.524649686584, 4.556999957886, 4.644675375124, 4.697575203680, IF - B 4.750299953110, 4.836424798032, 4.914250086925, 5.075824986656, IF - C 5.171324854447, 5.282050160321, 5.390475253399, 5.498600237761, IF - D 5.646700161805, 5.817500129596, 5.927299805258, 5.971699975648, IF - E 6.000000000000, 6*0.0D+00/ IF - DATA K_IF/ 61023 - 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.76036016D-01, IF - 2 9.29350529D-01, 2.19573451D+00, 3.44538805D+00, 4.60227486D+00, IF - 3 5.26996615D+00, 5.85703705D+00, 6.77059189D+00, 7.51121058D+00, IF - 4 8.17698347D+00, 8.71175019D+00, 9.14066615D+00, 9.50871103D+00, IF - 5 9.87151523D+00, 1.01090291D+01, 1.03068349D+01, 1.05566377D+01, IF - 6 1.06682155D+01, 1.07617339D+01, 1.08110187D+01, 1.08380289D+01, IF - 7 1.08189451D+01, 1.07641440D+01, 1.06236396D+01, 1.05459565D+01, IF - 8 1.05101163D+01, 1.05107484D+01, 1.05444143D+01, 1.05958887D+01, IF - 9 1.06646278D+01, 1.07906775D+01, 1.09539634D+01, 1.14807759D+01, IF - A 1.16805767D+01, 1.18736831D+01, 1.24294830D+01, 1.27656333D+01, IF - B 1.30880809D+01, 1.35755388D+01, 1.39705320D+01, 1.46647600D+01, IF - C 1.50087068D+01, 1.53592540D+01, 1.56624786D+01, 1.59339341D+01, IF - D 1.62676559D+01, 1.66129664D+01, 1.68189093D+01, 1.68994313D+01, IF - E 1.69500372D+01, 6*0.0D+00/ IF - DATA TK_CsF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, CsF - 2 1.049700169484, 1.127425049714, 1.219949808277, 1.325199830135, CsF - 3 1.395524982902, 1.467175193858, 1.606150039751, 1.756100137476, CsF - 4 1.906424970716, 2.025624749131, 2.146825140833, 2.260300181867, CsF - 5 2.382799768050, 2.537250337968, 2.705575051698, 3.024399728042, CsF - 6 3.242750257840, 3.330900105806, 3.419850060212, 3.502549578107, CsF - 7 3.582200405142, 3.643425117645, 3.715675051503, 3.767399932596, CsF - 8 3.809025202142, 3.851000200928, 3.902425129545, 3.960999869388, CsF - 9 4.042324557586, 4.128174731366, 4.215275124547, 4.296574797885, CsF - A 4.367150236856, 4.430750180518, 4.471225068472, 4.512274847188, CsF - B 4.569074841679, 4.636774932419, 4.691074820969, 4.752549603143, CsF - C 4.817625117179, 4.883199830355, 5.013975120847, 5.204100090593, CsF - D 5.326550142136, 5.445724837284, 5.619350000462, 5.807374913160, CsF - E 5.922399675417, 5.969825230398, 6.000000000000, 4*0.0D+00/ CsF - DATA K_CsF/ 61023 - 1 1.76291173D-05, 5.49602189D-02, 1.34511309D-01, 3.38855106D-01, CsF - 2 8.39112930D-01, 1.98901897D+00, 3.13949572D+00, 4.21435631D+00, CsF - 3 4.81973084D+00, 5.35972417D+00, 6.22851222D+00, 6.96457658D+00, CsF - 4 7.55207709D+00, 7.93905127D+00, 8.27708752D+00, 8.55217452D+00, CsF - 5 8.81163686D+00, 9.09195999D+00, 9.34694911D+00, 9.71374527D+00, CsF - 6 9.89723096D+00, 9.95907265D+00, 1.00161057D+01, 1.00670929D+01, CsF - 7 1.01203053D+01, 1.01720551D+01, 1.02622303D+01, 1.03588629D+01, CsF - 8 1.04604808D+01, 1.05832454D+01, 1.07542974D+01, 1.09632305D+01, CsF - 9 1.12544467D+01, 1.15456691D+01, 1.18192967D+01, 1.20596175D+01, CsF - A 1.22683227D+01, 1.24749891D+01, 1.26258643D+01, 1.27992544D+01, CsF - B 1.30720806D+01, 1.34295516D+01, 1.37225236D+01, 1.40452344D+01, CsF - C 1.43673200D+01, 1.46679110D+01, 1.51967166D+01, 1.58250382D+01, CsF - D 1.61632750D+01, 1.64559174D+01, 1.68349264D+01, 1.72013954D+01, CsF - E 1.74100707D+01, 1.74935176D+01, 1.75459348D+01, 4*0.0D+00/ CsF - DATA TK_BaF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, BaF - 2 1.050925021882, 1.130525131794, 1.225599910809, 1.333275004952, BaF - 3 1.404500185909, 1.476624930154, 1.615199794826, 1.768849949555, BaF - 4 1.924325168830, 2.022625005911, 2.121875279839, 2.302499783654, BaF - 5 2.794374932249, 2.987750139663, 3.143600157410, 3.226375158730, BaF - 6 3.302024849984, 3.402325127683, 3.478699759207, 3.529249859221, BaF - 7 3.579375032834, 3.647000101536, 3.718950030677, 3.776299905095, BaF - 8 3.858574900272, 3.926349970445, 4.043549755696, 4.134050035998, BaF - 9 4.216224954454, 4.298674907520, 4.358799847988, 4.425100165081, BaF - A 4.482525085366, 4.522874957315, 4.559375276024, 4.615999986374, BaF - B 4.663550198345, 4.722649887686, 4.779949743362, 4.848049951672, BaF - C 4.917299592726, 5.062325019254, 5.261449992629, 5.386999890442, BaF - D 5.506674836294, 5.666124762192, 5.815824768711, 5.926949863040, BaF - E 5.971699975648, 6.000000000000, 5*0.0D+00/ BaF - DATA K_BaF/ 61023 - 1 1.20597733D-05, 5.20019317D-02, 1.28526841D-01, 3.23152128D-01, BaF - 2 7.99978481D-01, 1.89338994D+00, 2.98800039D+00, 4.00370185D+00, BaF - 3 4.56973138D+00, 5.07217502D+00, 5.87619874D+00, 6.57929078D+00, BaF - 4 7.14759194D+00, 7.45271931D+00, 7.72813636D+00, 8.16307860D+00, BaF - 5 9.01915118D+00, 9.24931327D+00, 9.40217737D+00, 9.47510028D+00, BaF - 6 9.54094363D+00, 9.63890264D+00, 9.73407003D+00, 9.81113850D+00, BaF - 7 9.89886009D+00, 1.00315031D+01, 1.01832855D+01, 1.03079175D+01, BaF - 8 1.04915758D+01, 1.06495149D+01, 1.09341279D+01, 1.11504389D+01, BaF - 9 1.13355742D+01, 1.15119703D+01, 1.16426714D+01, 1.18059356D+01, BaF - A 1.19815921D+01, 1.21303708D+01, 1.22823998D+01, 1.25421424D+01, BaF - B 1.27711657D+01, 1.30551976D+01, 1.33204250D+01, 1.36162899D+01, BaF - C 1.38936305D+01, 1.44025998D+01, 1.49748881D+01, 1.52811685D+01, BaF - D 1.55450437D+01, 1.58654091D+01, 1.61429407D+01, 1.63385331D+01, BaF - E 1.64153358D+01, 1.64634040D+01, 5*0.0D+00/ BaF - DATA TK_LaF/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, LaF - 2 1.051374946821, 1.131650153393, 1.222799834675, 1.337425085505, LaF - 3 1.468899965151, 1.609925137675, 1.757550175499, 1.908799806752, LaF - 4 2.014150156468, 2.123325275557, 2.225500303874, 2.321650062396, LaF - 5 2.603349815514, 2.916199756507, 3.031650093964, 3.144075263554, LaF - 6 3.400574751242, 3.558500095189, 3.676474931316, 3.784749881012, LaF - 7 3.866775162463, 3.945024694222, 4.053224918591, 4.162875314160, LaF - 8 4.238375054506, 4.310275358900, 4.368575124437, 4.435525330474, LaF - 9 4.489649824826, 4.528275023144, 4.566774956021, 4.615799943908, LaF - A 4.671674801731, 4.741400067582, 4.811675140504, 4.889875318665, LaF - B 4.969075066184, 5.157225201520, 5.449474884337, 5.668299704761, LaF - C 5.830500038463, 5.935900259627, 5.974825335749, 6.000000000000, LaF - D 11*0.0D+00/ LaF - DATA K_LaF/ 61023 - 1 1.92524662D-05, 5.94231841D-02, 1.46623216D-01, 3.69415985D-01, LaF - 2 9.13933170D-01, 2.15899683D+00, 3.34443495D+00, 4.55810494D+00, LaF - 3 5.65618874D+00, 6.57422322D+00, 7.32633211D+00, 7.93882236D+00, LaF - 4 8.29660793D+00, 8.62289867D+00, 8.89619661D+00, 9.13049249D+00, LaF - 5 9.72102662D+00, 1.02794101D+01, 1.04765159D+01, 1.06705558D+01, LaF - 6 1.11265943D+01, 1.14168398D+01, 1.16457348D+01, 1.18729601D+01, LaF - 7 1.20587193D+01, 1.22456015D+01, 1.25112835D+01, 1.27744850D+01, LaF - 8 1.29457819D+01, 1.31026207D+01, 1.32325702D+01, 1.34025225D+01, LaF - 9 1.35725519D+01, 1.37168029D+01, 1.38784408D+01, 1.41031107D+01, LaF - A 1.43715011D+01, 1.47052619D+01, 1.50266028D+01, 1.53596774D+01, LaF - B 1.56697725D+01, 1.63075578D+01, 1.70853601D+01, 1.75545127D+01, LaF - C 1.78635413D+01, 1.80523647D+01, 1.81202481D+01, 1.81636899D+01, LaF - D 11*0.0D+00/ LaF - DATA TK_HoF/ 61023 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, HoF - 2 1.052799766127, 1.135300183836, 1.234475112305, 1.346199815811, HoF - 3 1.419100053244, 1.491724811884, 1.631200139996, 1.791275001728, HoF - 4 1.954024891408, 2.059000215997, 2.167049625289, 2.260350173011, HoF - 5 2.355474637415, 2.637299841855, 2.852674918965, 3.038325242761, HoF - 6 3.206800300811, 3.287600356149, 3.365449845916, 3.524224743803, HoF - 7 3.602000055319, 3.683075003452, 3.766400098810, 3.879399988369, HoF - 8 3.969450147919, 4.070049723052, 4.176549937263, 4.230099547773, HoF - 9 4.282550272684, 4.341649879213, 4.427924862127, 4.459000217461, HoF - A 4.492550296587, 4.531375034052, 4.567975026165, 4.616450081924, HoF - B 4.670874937708, 4.741725136093, 4.812100071241, 4.899899615612, HoF - C 4.989524853852, 5.157575245031, 5.335299995745, 5.508224847768, HoF - D 5.657175192873, 5.831950337022, 5.933025000979, 5.973900137897, HoF - E 6.000000000000, 6*0.0D+00/ HoF - DATA K_HoF/ 61023 - 1 -4.00097661D-05, 6.50539066D-02, 1.62598937D-01, 4.09105005D-01, HoF - 2 1.01144930D+00, 2.38289892D+00, 3.74926954D+00, 4.99346410D+00, HoF - 3 5.66988326D+00, 6.25659515D+00, 7.18681690D+00, 8.01385557D+00, HoF - 4 8.66981840D+00, 9.02247340D+00, 9.34295841D+00, 9.59229500D+00, HoF - 5 9.82478796D+00, 1.04027792D+01, 1.07427046D+01, 1.09754060D+01, HoF - 6 1.11507619D+01, 1.12288389D+01, 1.13058762D+01, 1.14975634D+01, HoF - 7 1.16256619D+01, 1.17916033D+01, 1.19926494D+01, 1.22859270D+01, HoF - 8 1.25071046D+01, 1.27214461D+01, 1.29106556D+01, 1.29955561D+01, HoF - 9 1.30760927D+01, 1.31700383D+01, 1.33384666D+01, 1.34171347D+01, HoF - A 1.35168546D+01, 1.36525014D+01, 1.37985055D+01, 1.40117354D+01, HoF - B 1.42648538D+01, 1.45950816D+01, 1.49087690D+01, 1.52706234D+01, HoF - C 1.56047314D+01, 1.61457847D+01, 1.66223089D+01, 1.70186225D+01, HoF - D 1.73228937D+01, 1.76499355D+01, 1.78285059D+01, 1.78990214D+01, HoF - E 1.79436003D+01, 6*0.0D+00/ HoF - DATA TK_YbF/ 61023 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, YbF - 2 1.049875173386, 1.127850060863, 1.220874809035, 1.326699854581, YbF - 3 1.465800165663, 1.600824912037, 1.753700087180, 1.909124813368, YbF - 4 2.016125154118, 2.126949653725, 2.231374848826, 2.333850230846, YbF - 5 2.665274917300, 2.854949540719, 3.061425188782, 3.297849734392, YbF - 6 3.475450308248, 3.558875172701, 3.638074917491, 3.699299931396, YbF - 7 3.763950107309, 3.823899982026, 3.868700113327, 3.909000014134, YbF - 8 3.964400030093, 4.014250181180, 4.087924714398, 4.165774835421, YbF - 9 4.236149904773, 4.303925078739, 4.372975334234, 4.432849955511, YbF - A 4.473450045890, 4.516125154070, 4.568849879415, 4.640550245201, YbF - B 4.697175147853, 4.759625145902, 4.826900196672, 4.895150443660, YbF - C 5.031950158462, 5.211449792102, 5.330700069942, 5.452650327657, YbF - D 5.658300130740, 5.815349666371, 5.930800169230, 5.972874918654, YbF - E 6.000000000000, 6*0.0D+00/ YbF - DATA K_YbF/ 61023 - 1 5.10008977D-06, 5.16347399D-02, 1.27214769D-01, 3.19647030D-01, YbF - 2 7.91372754D-01, 1.87603034D+00, 2.96426570D+00, 3.98188841D+00, YbF - 3 5.04361708D+00, 5.84995877D+00, 6.57057633D+00, 7.15409348D+00, YbF - 4 7.49259448D+00, 7.80246280D+00, 8.06417086D+00, 8.29704712D+00, YbF - 5 8.91142178D+00, 9.17802303D+00, 9.41007115D+00, 9.61736590D+00, YbF - 6 9.74108512D+00, 9.79232779D+00, 9.84202498D+00, 9.88911297D+00, YbF - 7 9.96093973D+00, 1.00625227D+01, 1.01657003D+01, 1.02773655D+01, YbF - 8 1.04524350D+01, 1.06214745D+01, 1.08736923D+01, 1.11283292D+01, YbF - 9 1.13426702D+01, 1.15371732D+01, 1.17339696D+01, 1.19203761D+01, YbF - A 1.20651039D+01, 1.22384721D+01, 1.24819901D+01, 1.28466524D+01, YbF - B 1.31414342D+01, 1.34574727D+01, 1.37783595D+01, 1.40797833D+01, YbF - C 1.46127135D+01, 1.51904655D+01, 1.55155401D+01, 1.58116312D+01, YbF - D 1.62507420D+01, 1.65509517D+01, 1.67584332D+01, 1.68318944D+01, YbF - E 1.68787290D+01, 6*0.0D+00/ YbF - DATA TK_LuF/ 61023 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, LuF - 2 1.054049795124, 1.138549838919, 1.239874773043, 1.354375011258, LuF - 3 1.431349849736, 1.508200180886, 1.652375135085, 1.802849782913, LuF - 4 1.970249801806, 2.126774684543, 2.280649880492, 2.409174987379, LuF - 5 2.568599931640, 2.693224990980, 2.815599722435, 2.926824888972, LuF - 6 3.041749689853, 3.179850257209, 3.330775079273, 3.528799936882, LuF - 7 3.649224743979, 3.716099975770, 3.779024908744, 3.911650206964, LuF - 8 3.989099932209, 4.070924906556, 4.166049790057, 4.218749991730, LuF - 9 4.270550361656, 4.315024578439, 4.355199596265, 4.431150112012, LuF - A 4.463199778129, 4.496225147587, 4.534849861797, 4.571474999790, LuF - B 4.619474960604, 4.673599901480, 4.748200299801, 4.821750076577, LuF - C 4.912125298943, 5.007874781402, 5.175475092337, 5.335624941911, LuF - D 5.505450038212, 5.657750221718, 5.835199993200, 5.933925186791, LuF - E 5.974250212760, 6.000000000000, 5*0.0D+00/ LuF - DATA K_LuF/ 61023 - 1 9.60301581D-05, 6.17574874D-02, 1.55068662D-01, 3.90848245D-01, LuF - 2 9.65061180D-01, 2.27101925D+00, 3.56545385D+00, 4.74479560D+00, LuF - 3 5.40275609D+00, 5.97174144D+00, 6.85011387D+00, 7.56827518D+00, LuF - 4 8.20009213D+00, 8.68136607D+00, 9.08387412D+00, 9.37943253D+00, LuF - 5 9.70136859D+00, 9.92140298D+00, 1.01151508D+01, 1.02779217D+01, LuF - 6 1.04383535D+01, 1.06246104D+01, 1.08192199D+01, 1.10533409D+01, LuF - 7 1.11794373D+01, 1.12434935D+01, 1.13009139D+01, 1.14251515D+01, LuF - 8 1.15103295D+01, 1.16144410D+01, 1.17482866D+01, 1.18254644D+01, LuF - 9 1.19031314D+01, 1.19727695D+01, 1.20407350D+01, 1.21975682D+01, LuF - A 1.22818837D+01, 1.23835073D+01, 1.25221044D+01, 1.26711506D+01, LuF - B 1.28851738D+01, 1.31390516D+01, 1.34884791D+01, 1.38164816D+01, LuF - C 1.41878796D+01, 1.45424059D+01, 1.50778197D+01, 1.55084559D+01, LuF - D 1.59019509D+01, 1.62155542D+01, 1.65488843D+01, 1.67237160D+01, LuF - E 1.67934437D+01, 1.68375220D+01, 5*0.0D+00/ LuF - DATA TK_HgF/ 61023 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019249962976, HgF - 2 1.049200158335, 1.126150028597, 1.217425207494, 1.321225186847, HgF - 3 1.391349895074, 1.462100089520, 1.597674839167, 1.743474860577, HgF - 4 1.897550031944, 2.041974635576, 2.189199714248, 2.332575456790, HgF - 5 2.476275161912, 2.716374933344, 3.035174876823, 3.162650350444, HgF - 6 3.282275228037, 3.525624746217, 3.635325157448, 3.750874843839, HgF - 7 3.853024865437, 3.944499778464, 4.023499888409, 4.093774994080, HgF - 8 4.147175086487, 4.198825006992, 4.275074640629, 4.310525317945, HgF - 9 4.348650093136, 4.401549954557, 4.453875112068, 4.508499915253, HgF - A 4.567275059337, 4.631499861941, 4.677849845133, 4.724750337224, HgF - B 4.796749783581, 4.862725164086, 5.016950003427, 5.109249777676, HgF - C 5.211099856191, 5.334825073299, 5.447025134192, 5.616400074930, HgF - D 5.801874874539, 5.920500001160, 5.969075072640, 6.000000000000, HgF - E 7*0.0D+00/ HgF - DATA K_HgF/ 61023 - 1 2.54131153D-05, 5.16328816D-02, 1.26139248D-01, 3.17669468D-01, HgF - 2 7.87185894D-01, 1.86824091D+00, 2.94937557D+00, 3.96332821D+00, HgF - 3 4.54250064D+00, 5.05524942D+00, 5.87487026D+00, 6.57323058D+00, HgF - 4 7.16350238D+00, 7.61893408D+00, 8.01344320D+00, 8.34623591D+00, HgF - 5 8.63723184D+00, 9.03871988D+00, 9.43162145D+00, 9.55310250D+00, HgF - 6 9.65223907D+00, 9.81358153D+00, 9.86974098D+00, 9.92212423D+00, HgF - 7 9.96888310D+00, 1.00180978D+01, 1.00768568D+01, 1.01640296D+01, HgF - 8 1.02764205D+01, 1.04393907D+01, 1.07679782D+01, 1.09418584D+01, HgF - 9 1.11351424D+01, 1.14098298D+01, 1.16922190D+01, 1.20063405D+01, HgF - A 1.23682852D+01, 1.27781378D+01, 1.30706637D+01, 1.33560799D+01, HgF - B 1.37653050D+01, 1.41065243D+01, 1.47870864D+01, 1.51287436D+01, HgF - C 1.54611270D+01, 1.58151876D+01, 1.60998089D+01, 1.64812284D+01, HgF - D 1.68521928D+01, 1.70717271D+01, 1.71586019D+01, 1.72131267D+01, HgF - E 7*0.0D+00/ HgF - DATA TK_TlF/ 61023 - 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, TlF - 2 1.052474763338, 1.134600224226, 1.232575086819, 1.343225076987, TlF - 3 1.419025050987, 1.495149896565, 1.642049919602, 1.800275133823, TlF - 4 1.959975054563, 2.060475344836, 2.163575198831, 2.355974746555, TlF - 5 2.726050191684, 2.980024546528, 3.191374863230, 3.479524616866, TlF - 6 3.586649766172, 3.708975201643, 3.790424905622, 3.875124967769, TlF - 7 3.933075005273, 3.994799919192, 4.055850162482, 4.124600052639, TlF - 8 4.207000352987, 4.283175163207, 4.329375027638, 4.374850012405, TlF - 9 4.427349795260, 4.484949672551, 4.523549854361, 4.562000094936, TlF - A 4.610399749296, 4.665874811372, 4.727574942543, 4.787725342923, TlF - B 4.857925011721, 4.929550222692, 5.078700137789, 5.276124871103, TlF - C 5.397824981218, 5.511649931399, 5.668974850546, 5.818250002371, TlF - D 5.927924861859, 5.972049915621, 6.000000000000, 8*0.0D+00/ TlF - DATA K_TlF/ 61023 - 1 3.77550732D-05, 5.80168409D-02, 1.44020890D-01, 3.62370813D-01, TlF - 2 8.96196885D-01, 2.11603712D+00, 3.32696598D+00, 4.43853257D+00, TlF - 3 5.07411219D+00, 5.62831350D+00, 6.50776816D+00, 7.24510225D+00, TlF - 4 7.83472168D+00, 8.14819992D+00, 8.43449556D+00, 8.89341192D+00, TlF - 5 9.55879346D+00, 9.88064873D+00, 1.00857651D+01, 1.03149363D+01, TlF - 6 1.03988640D+01, 1.04953777D+01, 1.05574441D+01, 1.06201921D+01, TlF - 7 1.06658009D+01, 1.07239514D+01, 1.07995036D+01, 1.09124817D+01, TlF - 8 1.10824035D+01, 1.12602325D+01, 1.13751397D+01, 1.14959073D+01, TlF - 9 1.16520376D+01, 1.18562025D+01, 1.20166864D+01, 1.21943279D+01, TlF - A 1.24362095D+01, 1.27246695D+01, 1.30426403D+01, 1.33386237D+01, TlF - B 1.36601804D+01, 1.39602993D+01, 1.45024346D+01, 1.50847617D+01, TlF - C 1.53885531D+01, 1.56453705D+01, 1.59682269D+01, 1.62497136D+01, TlF - D 1.64454314D+01, 1.65220926D+01, 1.65701171D+01, 8*0.0D+00/ TlF - DATA TK_PbF/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, PbF - 2 1.050650067752, 1.129900118885, 1.224424883515, 1.331374962296, PbF - 3 1.402800150577, 1.475374902240, 1.613625007708, 1.763299836185, PbF - 4 1.918300027299, 2.044249923885, 2.174700114206, 2.294174900683, PbF - 5 2.414375063093, 2.572325198456, 2.759325084501, 2.966899833782, PbF - 6 3.140575248906, 3.235224694974, 3.321349985791, 3.499150133132, PbF - 7 3.566624916943, 3.632274739516, 3.723500056804, 3.813324867786, PbF - 8 3.879975113731, 3.942225077429, 4.068499946157, 4.123625217023, PbF - 9 4.175100178430, 4.242075234524, 4.301075025720, 4.339149961189, PbF - A 4.376349770458, 4.427999878278, 4.476125187824, 4.516175145459, PbF - B 4.554650231296, 4.607425075562, 4.670300035441, 4.725750260141, PbF - C 4.783350114803, 4.853074864017, 4.923674912892, 5.080174960200, PbF - D 5.270150423667, 5.393150067350, 5.508724949464, 5.657450252272, PbF - E 5.821825076543, 5.929100109631, 5.972399855594, 6.000000000000, PbF - F 3*0.0D+00/ PbF - DATA K_PbF/ 61023 - 1 3.52380932D-05, 5.02265585D-02, 1.23319969D-01, 3.10482649D-01, PbF - 2 7.68512829D-01, 1.82117486D+00, 2.87531182D+00, 3.85476512D+00, PbF - 3 4.40671068D+00, 4.89850331D+00, 5.67987374D+00, 6.35079742D+00, PbF - 4 6.90901563D+00, 7.28937480D+00, 7.63270591D+00, 7.91177315D+00, PbF - 5 8.16356436D+00, 8.45407977D+00, 8.74269104D+00, 9.00058520D+00, PbF - 6 9.17482796D+00, 9.25778632D+00, 9.32925906D+00, 9.48428155D+00, PbF - 7 9.55255940D+00, 9.62510958D+00, 9.73266967D+00, 9.83992026D+00, PbF - 8 9.91766945D+00, 9.99011770D+00, 1.01592225D+01, 1.02553736D+01, PbF - 9 1.03619116D+01, 1.05231066D+01, 1.06820618D+01, 1.07921856D+01, PbF - A 1.09066964D+01, 1.10820330D+01, 1.12698317D+01, 1.14479210D+01, PbF - B 1.16369828D+01, 1.19172841D+01, 1.22642410D+01, 1.25660987D+01, PbF - C 1.28658614D+01, 1.32041443D+01, 1.35178183D+01, 1.41182999D+01, PbF - D 1.47070808D+01, 1.50282996D+01, 1.52987642D+01, 1.56134742D+01, PbF - E 1.59299945D+01, 1.61238947D+01, 1.61999668D+01, 1.62478869D+01, PbF - F 3*0.0D+00/ PbF - DATA TK_LiNa/ 61023 - 1 1.000000000000, 1.007250183183, 1.018424950270, 1.047050112792, LiNa - 2 1.120774904630, 1.206924970535, 1.306224852930, 1.376375036562, LiNa - 3 1.448725029827, 1.590050169016, 1.729075003551, 1.869724879006, LiNa - 4 2.026474936599, 2.192975046655, 2.375174977995, 2.550825050580, LiNa - 5 2.710499969283, 2.857125002549, 2.993150203190, 3.109499742943, LiNa - 6 3.210249982791, 3.305575209297, 3.409924843330, 3.513349990118, LiNa - 7 3.605024538737, 3.685375369555, 3.756274906334, 3.827200272816, LiNa - 8 3.862175128206, 3.899124761835, 3.935075429444, 3.969625187031, LiNa - 9 4.014875310621, 4.062075083081, 4.099775347342, 4.137674844588, LiNa - A 4.182099952057, 4.224150192854, 4.306725012682, 4.391400116272, LiNa - B 4.473725103236, 4.703950102109, 4.856349835058, 4.996875277503, LiNa - C 5.129525021418, 5.267449937706, 5.452850293872, 5.700099819856, LiNa - D 5.880200068654, 5.953550165786, 6.000000000000, 8*0.0D+00/ LiNa - DATA K_LiNa/ 61023 - 1 1.77354184D-06, 1.16170686D-01, 2.91819431D-01, 7.23589995D-01, LiNa - 2 1.72521468D+00, 2.72098412D+00, 3.67715495D+00, 4.25105715D+00, LiNa - 3 4.76984502D+00, 5.61046089D+00, 6.26632029D+00, 6.80290878D+00, LiNa - 4 7.28690820D+00, 7.69702652D+00, 8.04783061D+00, 8.31041169D+00, LiNa - 5 8.50015669D+00, 8.64292803D+00, 8.75365060D+00, 8.83301669D+00, LiNa - 6 8.88889054D+00, 8.92897345D+00, 8.95954664D+00, 8.98338439D+00, LiNa - 7 9.01029259D+00, 9.05009708D+00, 9.11212064D+00, 9.22549333D+00, LiNa - 8 9.31288205D+00, 9.43585841D+00, 9.58946551D+00, 9.76861053D+00, LiNa - 9 1.00437093D+01, 1.03656969D+01, 1.06371058D+01, 1.09141003D+01, LiNa - A 1.12359203D+01, 1.15318792D+01, 1.20763650D+01, 1.25769583D+01, LiNa - B 1.30086059D+01, 1.39768433D+01, 1.44752939D+01, 1.48713229D+01, LiNa - C 1.52126822D+01, 1.55520471D+01, 1.59976852D+01, 1.65691199D+01, LiNa - D 1.69577969D+01, 1.71083025D+01, 1.72013046D+01, 8*0.0D+00/ LiNa - DATA TK_AsP/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, AsP - 2 1.052724764388, 1.135200200761, 1.233500099227, 1.344524856367, AsP - 3 1.419475064529, 1.494524881085, 1.639249850180, 1.798675155599, AsP - 4 1.962975109533, 2.092474745286, 2.222949936137, 2.353749746217, AsP - 5 2.485524779282, 2.695124710737, 3.058475098251, 3.214174976071, AsP - 6 3.365649888996, 3.472074904601, 3.627874654923, 3.717599747288, AsP - 7 3.810550318725, 3.900874803633, 3.969500159094, 4.026149872504, AsP - 8 4.084050201549, 4.135600135157, 4.201075036395, 4.243575145745, AsP - 9 4.291399707261, 4.354424653473, 4.413100282250, 4.471425033854, AsP - A 4.548899970851, 4.631824803432, 4.726350155661, 4.822850180733, AsP - B 4.994175012930, 5.237700151022, 5.468875025813, 5.630400039926, AsP - C 5.814649647612, 5.926224982731, 5.971300044251, 6.000000000000, AsP - D 11*0.0D+00/ AsP - DATA K_AsP/ 61023 - 1 8.14525783D-05, 6.09336454D-02, 1.51661521D-01, 3.82152222D-01, AsP - 2 9.44672192D-01, 2.22813459D+00, 3.49883982D+00, 4.66293262D+00, AsP - 3 5.31818055D+00, 5.88809021D+00, 6.79225286D+00, 7.56516856D+00, AsP - 4 8.19064226D+00, 8.59704996D+00, 8.94940072D+00, 9.25620390D+00, AsP - 5 9.52438528D+00, 9.87581712D+00, 1.03115447D+01, 1.04503712D+01, AsP - 6 1.05683497D+01, 1.06484978D+01, 1.07840604D+01, 1.08840582D+01, AsP - 7 1.10084093D+01, 1.11444814D+01, 1.12517145D+01, 1.13400309D+01, AsP - 8 1.14314684D+01, 1.15193774D+01, 1.16546729D+01, 1.17661220D+01, AsP - 9 1.19197349D+01, 1.21669356D+01, 1.24314641D+01, 1.27113013D+01, AsP - A 1.30864128D+01, 1.34724031D+01, 1.38799796D+01, 1.42571368D+01, AsP - B 1.48375078D+01, 1.55061574D+01, 1.60229687D+01, 1.63397484D+01, AsP - C 1.66723364D+01, 1.68634101D+01, 1.69389370D+01, 1.69865979D+01, AsP - D 11*0.0D+00/ AsP - DATA TK_SbP/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SbP - 2 1.052074830059, 1.133550196969, 1.230550031030, 1.340050164929, SbP - 3 1.414649943354, 1.490274787116, 1.635475162538, 1.790599986350, SbP - 4 1.950824818205, 2.082100376720, 2.211499783656, 2.350175359010, SbP - 5 2.494699930136, 2.834425121390, 3.085924895404, 3.217624746624, SbP - 6 3.349375258518, 3.602524969568, 3.673749911717, 3.749325102831, SbP - 7 3.880100102040, 3.931175112501, 3.990199820009, 4.035875041862, SbP - 8 4.079575004273, 4.181175106673, 4.217799789906, 4.255275090027, SbP - 9 4.298499867527, 4.337999725851, 4.384975215503, 4.439924583372, SbP - A 4.516650063659, 4.596649979757, 4.678675022022, 4.759000015439, SbP - B 4.958350328370, 5.072400208134, 5.189324703375, 5.330825095881, SbP - C 5.461399819331, 5.625599893754, 5.804600220889, 5.921999743995, SbP - D 5.969675198846, 6.000000000000, 9*0.0D+00/ SbP - DATA K_SbP/ 61023 - 1 -3.41644434D-05, 5.99188306D-02, 1.48621180D-01, 3.74825989D-01, SbP - 2 9.26936088D-01, 2.18896480D+00, 3.44008675D+00, 4.58890742D+00, SbP - 3 5.24268621D+00, 5.81821718D+00, 6.72639936D+00, 7.48137785D+00, SbP - 4 8.09691264D+00, 8.51221846D+00, 8.86223549D+00, 9.18346929D+00, SbP - 5 9.46668971D+00, 9.96343285D+00, 1.02203980D+01, 1.03300995D+01, SbP - 6 1.04296990D+01, 1.06394538D+01, 1.07172550D+01, 1.08126953D+01, SbP - 7 1.10027195D+01, 1.10813167D+01, 1.11734252D+01, 1.12468871D+01, SbP - 8 1.13220740D+01, 1.15454279D+01, 1.16545828D+01, 1.17868055D+01, SbP - 9 1.19653213D+01, 1.21497402D+01, 1.23880657D+01, 1.26802625D+01, SbP - A 1.30883567D+01, 1.34926032D+01, 1.38740204D+01, 1.42135772D+01, SbP - B 1.49281159D+01, 1.52702134D+01, 1.55821445D+01, 1.59182644D+01, SbP - C 1.61975859D+01, 1.65181891D+01, 1.68405414D+01, 1.70413127D+01, SbP - D 1.71210312D+01, 1.71712732D+01, 9*0.0D+00/ SbP - DATA TK_BeS/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, BeS - 2 1.050800042732, 1.130225126035, 1.225024901214, 1.332374982209, BeS - 3 1.404300181752, 1.477174942437, 1.616849828332, 1.772525051415, BeS - 4 1.931274855132, 2.085025046073, 2.235474771262, 2.374925020031, BeS - 5 2.496825260898, 2.665399896767, 2.806600034961, 2.938324855118, BeS - 6 3.096025098531, 3.206900321639, 3.317250047445, 3.527625139666, BeS - 7 3.626274772355, 3.723975160021, 3.840700026654, 3.953550164995, BeS - 8 4.029449827191, 4.108099963854, 4.158275138209, 4.209400142201, BeS - 9 4.259850184119, 4.308875169116, 4.361650002465, 4.416174774578, BeS - A 4.468649990722, 4.545799962982, 4.627449600248, 4.718524939980, BeS - B 4.811475173099, 4.984599711840, 5.100675256910, 5.233449908948, BeS - C 5.363350057900, 5.500100003352, 5.699574870904, 5.871900280524, BeS - D 5.950374894491, 6.000000000000, 9*0.0D+00/ BeS - DATA K_BeS/ 61023 - 1 1.80971547D-05, 5.48872578D-02, 1.35216952D-01, 3.40184517D-01, BeS - 2 8.42099680D-01, 1.99280687D+00, 3.14307596D+00, 4.20910609D+00, BeS - 3 4.80957774D+00, 5.34135051D+00, 6.18678941D+00, 6.92529456D+00, BeS - 4 7.52233725D+00, 7.99736382D+00, 8.39743050D+00, 8.73167562D+00, BeS - 5 9.00296670D+00, 9.34665030D+00, 9.60193876D+00, 9.81064014D+00, BeS - 6 1.00237453D+01, 1.01510422D+01, 1.02589398D+01, 1.03974132D+01, BeS - 7 1.04233795D+01, 1.04268224D+01, 1.04203200D+01, 1.04334193D+01, BeS - 8 1.04712475D+01, 1.05555318D+01, 1.06458512D+01, 1.07766168D+01, BeS - 9 1.09492930D+01, 1.11592334D+01, 1.14259969D+01, 1.17332374D+01, BeS - A 1.20441250D+01, 1.25015716D+01, 1.29616300D+01, 1.34306399D+01, BeS - B 1.38585713D+01, 1.45332068D+01, 1.49121067D+01, 1.52897497D+01, BeS - C 1.56147583D+01, 1.59218817D+01, 1.63267470D+01, 1.66507159D+01, BeS - D 1.67928438D+01, 1.68812818D+01, 9*0.0D+00/ BeS - DATA TK_BS/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, BS - 2 1.054399803243, 1.139549865037, 1.240974773592, 1.356175056821, BS - 3 1.433699904374, 1.512699830047, 1.662924928770, 1.826374840025, BS - 4 1.993349853968, 2.110849851032, 2.226375145779, 2.332550461221, BS - 5 2.431275077058, 2.585674931860, 2.757174738925, 2.951950232550, BS - 6 3.178324933332, 3.369799930308, 3.478374815280, 3.579450019947, BS - 7 3.739499846402, 3.836349821039, 3.922974760754, 4.009650162615, BS - 8 4.093449925825, 4.178499988785, 4.216449914169, 4.255500051243, BS - 9 4.295674952479, 4.333625281704, 4.418574772908, 4.486449975621, BS - A 4.562300047515, 4.637799877184, 4.726725090361, 4.817275089585, BS - B 5.002949680367, 5.241725141229, 5.491024987803, 5.696199951738, BS - C 5.859599717311, 5.946249960115, 6.000000000000, 12*0.0D+00/ BS - DATA K_BS/ 61023 - 1 1.12127319D-04, 6.02694300D-02, 1.51548085D-01, 3.81407978D-01, BS - 2 9.42432386D-01, 2.22651749D+00, 3.50052192D+00, 4.67611768D+00, BS - 3 5.33587144D+00, 5.91900898D+00, 6.82895118D+00, 7.59652488D+00, BS - 4 8.21399157D+00, 8.57828602D+00, 8.89733250D+00, 9.16636254D+00, BS - 5 9.40125034D+00, 9.74397281D+00, 1.00871645D+01, 1.04204950D+01, BS - 6 1.07304132D+01, 1.09371772D+01, 1.10370178D+01, 1.11200134D+01, BS - 7 1.12257189D+01, 1.12668726D+01, 1.12858388D+01, 1.12921987D+01, BS - 8 1.13038845D+01, 1.13605540D+01, 1.14145576D+01, 1.14949544D+01, BS - 9 1.16062282D+01, 1.17373064D+01, 1.21025611D+01, 1.24326573D+01, BS - A 1.28050748D+01, 1.31585118D+01, 1.35412545D+01, 1.38918782D+01, BS - B 1.45024514D+01, 1.51278957D+01, 1.56595438D+01, 1.60425282D+01, BS - C 1.63268221D+01, 1.64727257D+01, 1.65619621D+01, 12*0.0D+00/ BS - DATA TK_MgS/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, MgS - 2 1.049425163352, 1.126750038535, 1.218650021283, 1.323100119624, MgS - 3 1.392949936178, 1.464175133524, 1.600624907013, 1.749049973394, MgS - 4 1.900500091876, 2.015325285639, 2.139325180068, 2.255025127096, MgS - 5 2.368100195922, 2.725275317969, 2.937200036607, 3.184300277880, MgS - 6 3.450674937363, 3.544399939112, 3.638024906824, 3.730549675136, MgS - 7 3.820649823786, 3.900174656447, 3.975025383399, 4.020325418707, MgS - 8 4.064374681053, 4.179125119739, 4.228374807772, 4.276800011126, MgS - 9 4.348575077743, 4.466774866109, 4.516500089491, 4.568299971658, MgS - A 4.656550056097, 4.741275041232, 4.922724700472, 5.047599677186, MgS - B 5.180800178759, 5.317950030543, 5.446725065675, 5.663700181461, MgS - C 5.833575267635, 5.936650135374, 6.000000000000, 12*0.0D+00/ MgS - DATA K_MgS/ 61023 - 1 4.09248100D-05, 5.38324688D-02, 1.31289926D-01, 3.30119868D-01, MgS - 2 8.17322788D-01, 1.93886915D+00, 3.06079062D+00, 4.11011186D+00, MgS - 3 4.70264514D+00, 5.23229896D+00, 6.07662727D+00, 6.80086850D+00, MgS - 4 7.39064064D+00, 7.76527354D+00, 8.11855981D+00, 8.41172432D+00, MgS - 5 8.67101518D+00, 9.33918671D+00, 9.63482320D+00, 9.90012694D+00, MgS - 6 1.01142685D+01, 1.01769972D+01, 1.02354544D+01, 1.02922837D+01, MgS - 7 1.03538615D+01, 1.04264056D+01, 1.05339115D+01, 1.06315264D+01, MgS - 8 1.07566465D+01, 1.12097918D+01, 1.14444522D+01, 1.16932111D+01, MgS - 9 1.20929999D+01, 1.27999619D+01, 1.30955193D+01, 1.33926347D+01, MgS - A 1.38643627D+01, 1.42726737D+01, 1.50114810D+01, 1.54311196D+01, MgS - B 1.58179083D+01, 1.61665043D+01, 1.64600292D+01, 1.69035673D+01, MgS - C 1.72202750D+01, 1.74031909D+01, 1.75128454D+01, 12*0.0D+00/ MgS - DATA TK_AlS/ 61023 - 1 1.000000000000, 1.003350064949, 1.008450199903, 1.021575002429, AlS - 2 1.055124821156, 1.141499904122, 1.241699789868, 1.356125055419, AlS - 3 1.454199902280, 1.551499943383, 1.653750169928, 1.748674967951, AlS - 4 1.823625062165, 1.898700055362, 2.066674949871, 2.235099695847, AlS - 5 2.396750156789, 2.610674794478, 2.829400035423, 3.220025253230, AlS - 6 3.357175022917, 3.482625067996, 3.582225410593, 3.709550108378, AlS - 7 3.787900327050, 3.871500203276, 3.931775004842, 3.988450044438, AlS - 8 4.066324851382, 4.120324940832, 4.183825172020, 4.257874782707, AlS - 9 4.310150379377, 4.385000220680, 4.428374959032, 4.478774757010, AlS - A 4.545824958761, 4.614824804317, 4.700850000411, 4.788000297987, AlS - B 4.968199889782, 5.085499948244, 5.220700154820, 5.347424869556, AlS - C 5.478124856658, 5.683825171672, 5.843399917000, 5.940549697291, AlS - D 6.000000000000, 10*0.0D+00/ AlS - DATA K_AlS/ 61023 - 1 4.77217238D-05, 5.86003057D-02, 1.46944557D-01, 3.69993475D-01, AlS - 2 9.13061876D-01, 2.14916262D+00, 3.33563776D+00, 4.43267797D+00, AlS - 3 5.20220559D+00, 5.84572473D+00, 6.42381462D+00, 6.89252291D+00, AlS - 4 7.22660802D+00, 7.53499733D+00, 8.14645610D+00, 8.67111068D+00, AlS - 5 9.10781147D+00, 9.59661981D+00, 9.99576567D+00, 1.04937584D+01, AlS - 6 1.06196984D+01, 1.07193189D+01, 1.07893895D+01, 1.08660144D+01, AlS - 7 1.09046322D+01, 1.09415286D+01, 1.09722717D+01, 1.10139000D+01, AlS - 8 1.11100739D+01, 1.12122935D+01, 1.13721275D+01, 1.16116431D+01, AlS - 9 1.18154207D+01, 1.21519558D+01, 1.23634952D+01, 1.26152012D+01, AlS - A 1.29470156D+01, 1.32733816D+01, 1.36502578D+01, 1.39962822D+01, AlS - B 1.46094813D+01, 1.49479061D+01, 1.52924006D+01, 1.55808986D+01, AlS - C 1.58521038D+01, 1.62405469D+01, 1.65198952D+01, 1.66835026D+01, AlS - D 1.67817581D+01, 10*0.0D+00/ AlS - DATA TK_SiS/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, SiS - 2 1.054274800343, 1.138624840878, 1.246249905343, 1.369549871926, SiS - 3 1.449899826209, 1.534699854666, 1.621249911697, 1.714925166225, SiS - 4 1.826399840178, 1.941950107742, 2.049650120886, 2.172174703903, SiS - 5 2.285674995114, 2.394850419204, 2.628924883169, 2.845625149756, SiS - 6 3.126024836451, 3.324874815805, 3.486049874046, 3.639950317523, SiS - 7 3.750624884794, 3.862375170848, 3.941549933378, 3.981499858535, SiS - 8 4.020050464295, 4.070999922285, 4.115049788561, 4.181550043991, SiS - 9 4.239374893510, 4.296474815062, 4.351675108693, 4.415174939679, SiS - A 4.471649994909, 4.543024645744, 4.617825248222, 4.707150376330, SiS - B 4.797199705468, 4.993525120781, 5.211324814991, 5.349375253294, SiS - C 5.478549782137, 5.645125430046, 5.797949746103, 5.920275039735, SiS - D 5.969100077898, 6.000000000000, 9*0.0D+00/ SiS - DATA K_SiS/ 61023 - 1 -6.70964096D-05, 5.79910948D-02, 1.45620264D-01, 3.66384828D-01, SiS - 2 9.05520497D-01, 2.12524573D+00, 3.40768551D+00, 4.58498379D+00, SiS - 3 5.22492443D+00, 5.81746828D+00, 6.35291073D+00, 6.86963795D+00, SiS - 4 7.41655297D+00, 7.92120174D+00, 8.34556972D+00, 8.78378849D+00, SiS - 5 9.15346470D+00, 9.47941618D+00, 1.00833255D+01, 1.05259825D+01, SiS - 6 1.09501679D+01, 1.11759944D+01, 1.13336592D+01, 1.14757944D+01, SiS - 7 1.15738534D+01, 1.16584019D+01, 1.16963265D+01, 1.17061954D+01, SiS - 8 1.17113599D+01, 1.17182814D+01, 1.17343476D+01, 1.18002196D+01, SiS - 9 1.19152977D+01, 1.20860432D+01, 1.22988881D+01, 1.25851804D+01, SiS - A 1.28587499D+01, 1.32069199D+01, 1.35566474D+01, 1.39418424D+01, SiS - B 1.42918148D+01, 1.49372694D+01, 1.55121832D+01, 1.58239429D+01, SiS - C 1.60897782D+01, 1.64058513D+01, 1.66769904D+01, 1.68848022D+01, SiS - D 1.69659771D+01, 1.70169050D+01, 9*0.0D+00/ SiS - DATA TK_PS/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PS - 2 1.051399942651, 1.131875157713, 1.227974956396, 1.336600073437, PS - 3 1.410524861404, 1.485425150996, 1.631250141197, 1.785549849631, PS - 4 1.937700017961, 2.072475213561, 2.224575299247, 2.343900022022, PS - 5 2.461274822888, 2.617250243340, 2.860074658513, 3.248475264090, PS - 6 3.426424962095, 3.588874918153, 3.706075148921, 3.813924767230, PS - 7 3.903225026775, 3.983374917809, 4.051849871416, 4.118925051351, PS - 8 4.229249655762, 4.275824801715, 4.324024962647, 4.370800046080, PS - 9 4.416924650752, 4.493225182283, 4.538650200811, 4.582100365596, PS - A 4.668224697950, 4.794825048919, 4.888500022201, 4.996925288209, PS - B 5.195449799044, 5.443399946865, 5.617250252614, 5.813524829700, PS - C 5.924900163901, 5.970800130003, 6.000000000000, 12*0.0D+00/ PS - DATA K_PS/ 61023 - 1 -4.96476127D-05, 5.81802528D-02, 1.44110617D-01, 3.62499115D-01, PS - 2 8.96297946D-01, 2.11993704D+00, 3.33952487D+00, 4.46336089D+00, PS - 3 5.10349089D+00, 5.66764400D+00, 6.57096507D+00, 7.31524388D+00, PS - 4 7.89735161D+00, 8.32071755D+00, 8.72048909D+00, 8.98997538D+00, PS - 5 9.22557394D+00, 9.50086823D+00, 9.85396962D+00, 1.02629367D+01, PS - 6 1.04077717D+01, 1.05388391D+01, 1.06468744D+01, 1.07606039D+01, PS - 7 1.08613363D+01, 1.09519320D+01, 1.10292910D+01, 1.11129671D+01, PS - 8 1.13245473D+01, 1.14678619D+01, 1.16590703D+01, 1.18828125D+01, PS - 9 1.21305151D+01, 1.25677260D+01, 1.28287009D+01, 1.30717398D+01, PS - A 1.35242779D+01, 1.41105528D+01, 1.44886832D+01, 1.48770671D+01, PS - B 1.54803746D+01, 1.60919441D+01, 1.64566135D+01, 1.68270007D+01, PS - C 1.70236991D+01, 1.71026331D+01, 1.71522925D+01, 12*0.0D+00/ PS - DATA TK_CaS/ 61023 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, CaS - 2 1.049050154990, 1.125775022386, 1.217325204538, 1.321300188331, CaS - 3 1.391224891417, 1.461700077463, 1.597149828263, 1.743674864941, CaS - 4 1.893599947501, 2.014500231657, 2.139950310426, 2.253474803146, CaS - 5 2.368100195922, 2.531450036859, 2.714300010534, 3.056350072479, CaS - 6 3.257074764009, 3.355024533569, 3.453375188203, 3.551774904043, CaS - 7 3.656850112194, 3.738550001553, 3.816899977799, 3.878024688589, CaS - 8 3.940949805332, 4.027450142332, 4.068849891652, 4.114849803836, CaS - 9 4.187150068531, 4.256899809916, 4.303950083962, 4.351200182851, CaS - A 4.468374931692, 4.517524922867, 4.575024799954, 4.647225071547, CaS - B 4.720675150201, 4.880325076616, 4.989324886289, 5.109699701503, CaS - C 5.248325275060, 5.381549857939, 5.612900117803, 5.798799931437, CaS - D 5.924350048028, 5.970375202893, 6.000000000000, 8*0.0D+00/ CaS - DATA K_CaS/ 61023 - 1 -3.53571547D-05, 5.32153570D-02, 1.30092232D-01, 3.26871662D-01, CaS - 2 8.09717405D-01, 1.92187109D+00, 3.03992283D+00, 4.08567267D+00, CaS - 3 4.67973921D+00, 5.20490067D+00, 6.04595001D+00, 6.76482034D+00, CaS - 4 7.35284554D+00, 7.74840394D+00, 8.10414727D+00, 8.38893894D+00, CaS - 5 8.64740404D+00, 8.97216364D+00, 9.28012518D+00, 9.71671812D+00, CaS - 6 9.90527116D+00, 9.98390028D+00, 1.00571797D+01, 1.01308016D+01, CaS - 7 1.02252348D+01, 1.03278136D+01, 1.04687036D+01, 1.06203825D+01, CaS - 8 1.08225226D+01, 1.11649658D+01, 1.13433789D+01, 1.15447162D+01, CaS - 9 1.18622917D+01, 1.21764660D+01, 1.24002749D+01, 1.26378907D+01, CaS - A 1.32642420D+01, 1.35270526D+01, 1.38240469D+01, 1.41746771D+01, CaS - B 1.45031513D+01, 1.51238690D+01, 1.54848239D+01, 1.58361270D+01, CaS - C 1.61919616D+01, 1.64962377D+01, 1.69632133D+01, 1.73010305D+01, CaS - D 1.75169029D+01, 1.75941792D+01, 1.76434698D+01, 8*0.0D+00/ CaS - DATA TK_ScS/ 61023 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, ScS - 2 1.053199775406, 1.136449989204, 1.235675135319, 1.347724864274, ScS - 3 1.430624831384, 1.513074833729, 1.668875043969, 1.836175067529, ScS - 4 1.986975165974, 2.130525007532, 2.269625375791, 2.644450349865, ScS - 5 2.801974852294, 2.983649880760, 3.172324697392, 3.344950279725, ScS - 6 3.426050026130, 3.503799854757, 3.662050286908, 3.763199947165, ScS - 7 3.862375170848, 3.968224874132, 4.069674763177, 4.158625078897, ScS - 8 4.226375146750, 4.291299723974, 4.333675273112, 4.375774862544, ScS - 9 4.431600034943, 4.493950059511, 4.555725179779, 4.616200028841, ScS - A 4.692550115761, 4.770200411024, 4.940624709219, 5.148574857075, ScS - B 5.281224986951, 5.406450035732, 5.590825009563, 5.790299906017, ScS - C 5.915424882783, 5.967049815261, 6.000000000000, 12*0.0D+00/ ScS - DATA K_ScS/ 61023 - 1 -7.97104367D-05, 5.86902499D-02, 1.46531853D-01, 3.69587789D-01, ScS - 2 9.13087040D-01, 2.15348928D+00, 3.38067366D+00, 4.50412529D+00, ScS - 3 5.19256311D+00, 5.78025341D+00, 6.68579215D+00, 7.44719209D+00, ScS - 4 8.01518105D+00, 8.48856503D+00, 8.90015923D+00, 9.80364556D+00, ScS - 5 1.00939018D+01, 1.03686565D+01, 1.05974664D+01, 1.07690408D+01, ScS - 6 1.08420784D+01, 1.09119120D+01, 1.10785384D+01, 1.12246931D+01, ScS - 7 1.14068041D+01, 1.16371765D+01, 1.18838848D+01, 1.21215663D+01, ScS - 8 1.23260165D+01, 1.25541370D+01, 1.27239842D+01, 1.29082293D+01, ScS - 9 1.31698303D+01, 1.34719281D+01, 1.37678722D+01, 1.40456875D+01, ScS - A 1.43735879D+01, 1.46791421D+01, 1.52592525D+01, 1.58353289D+01, ScS - B 1.61490411D+01, 1.64178168D+01, 1.67785434D+01, 1.71365836D+01, ScS - C 1.73495847D+01, 1.74355259D+01, 1.74898751D+01, 12*0.0D+00/ ScS - DATA TK_TiS/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, TiS - 2 1.050925021882, 1.130300127475, 1.223549857216, 1.335475056982, TiS - 3 1.459225011081, 1.591725194637, 1.747399948616, 1.906749913146, TiS - 4 2.009200061139, 2.110474774642, 2.215750027542, 2.310125407810, TiS - 5 2.609449740602, 2.783850040420, 2.993625124149, 3.135700110136, TiS - 6 3.271000294627, 3.539275076706, 3.620875086770, 3.708725242193, TiS - 7 3.875999822743, 3.973425045031, 4.080325003376, 4.149074775989, TiS - 8 4.234324772207, 4.302449789599, 4.346799973181, 4.385925066651, TiS - 9 4.443574922005, 4.494899898638, 4.567050012845, 4.639250180842, TiS - A 4.721774972619, 4.805000312401, 4.976875075723, 5.186600154088, TiS - B 5.463549856821, 5.631524848134, 5.817650104151, 5.926474941458, TiS - C 6.000000000000, 14*0.0D+00/ TiS - DATA K_TiS/ 61023 - 1 -1.07152478D-04, 5.80842547D-02, 1.43729797D-01, 3.61510400D-01, TiS - 2 8.94800203D-01, 2.11282524D+00, 3.31149420D+00, 4.48295861D+00, TiS - 3 5.51216170D+00, 6.37656106D+00, 7.15892195D+00, 7.77781162D+00, TiS - 4 8.11157787D+00, 8.40988835D+00, 8.69772379D+00, 8.94163466D+00, TiS - 5 9.63004168D+00, 9.95886051D+00, 1.02793601D+01, 1.04559069D+01, TiS - 6 1.06025476D+01, 1.08865683D+01, 1.09872303D+01, 1.11097921D+01, TiS - 7 1.13885344D+01, 1.15754756D+01, 1.17987397D+01, 1.19559008D+01, TiS - 8 1.21811763D+01, 1.24029068D+01, 1.25718919D+01, 1.27356990D+01, TiS - 9 1.29948625D+01, 1.32340777D+01, 1.35686182D+01, 1.38896464D+01, TiS - A 1.42324783D+01, 1.45505298D+01, 1.51262414D+01, 1.57077153D+01, TiS - B 1.63321798D+01, 1.66588542D+01, 1.69922253D+01, 1.71775289D+01, TiS - C 1.72997661D+01, 14*0.0D+00/ TiS - DATA TK_CrS/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, CrS - 2 1.050900026052, 1.130525131794, 1.225774913729, 1.333650014753, CrS - 3 1.405600096211, 1.478374972333, 1.617074832901, 1.768824949142, CrS - 4 1.924725176116, 2.049950187259, 2.184025199096, 2.303725037656, CrS - 5 2.419474972044, 2.704649992007, 2.846649976844, 3.001049824397, CrS - 6 3.112300144760, 3.220550168007, 3.317075011341, 3.446775063433, CrS - 7 3.660775018344, 3.821650037350, 3.885000240363, 3.947275159719, CrS - 8 4.026599965906, 4.088299795836, 4.134000025328, 4.172974757399, CrS - 9 4.272375071291, 4.315599704126, 4.356399838030, 4.483149978971, CrS - A 4.540974803861, 4.599850367960, 4.672299695499, 4.746050103960, CrS - B 4.902750108689, 5.013049926226, 5.139750276198, 5.262024893513, CrS - C 5.391775043586, 5.634800192766, 5.841949808548, 5.938899763057, CrS - D 6.000000000000, 10*0.0D+00/ CrS - DATA K_CrS/ 61023 - 1 5.17600417D-05, 6.16384702D-02, 1.52277461D-01, 3.82735157D-01, CrS - 2 9.46496926D-01, 2.23811826D+00, 3.52817968D+00, 4.71889581D+00, CrS - 3 5.38394611D+00, 5.97014520D+00, 6.89309492D+00, 7.68105571D+00, CrS - 4 8.31924465D+00, 8.74267263D+00, 9.13378547D+00, 9.44317218D+00, CrS - 5 9.71413250D+00, 1.02763306D+01, 1.05019931D+01, 1.07098822D+01, CrS - 6 1.08386422D+01, 1.09506969D+01, 1.10443363D+01, 1.11730187D+01, CrS - 7 1.14355816D+01, 1.17135443D+01, 1.18549173D+01, 1.20147953D+01, CrS - 8 1.22456595D+01, 1.24418209D+01, 1.25949156D+01, 1.27312386D+01, CrS - 9 1.31151553D+01, 1.33046488D+01, 1.34970276D+01, 1.41438284D+01, CrS - A 1.44386762D+01, 1.47259851D+01, 1.50559787D+01, 1.53635040D+01, CrS - B 1.59294333D+01, 1.62684533D+01, 1.66114254D+01, 1.69060880D+01, CrS - C 1.71893368D+01, 1.76633133D+01, 1.80295835D+01, 1.81932254D+01, CrS - D 1.82944421D+01, 10*0.0D+00/ CrS - DATA TK_CuS/ 61023 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019574967981, CuS - 2 1.050000176174, 1.128250072184, 1.220774808013, 1.326324848469, CuS - 3 1.399175073522, 1.473074857696, 1.615199794826, 1.760975075914, CuS - 4 1.913099931206, 2.037675360262, 2.160900051536, 2.348725107486, CuS - 5 2.557149952010, 2.699174949972, 2.849825345911, 3.026975049501, CuS - 6 3.160424923842, 3.262774871685, 3.365274808220, 3.553274948032, CuS - 7 3.621575236497, 3.695974916934, 3.774149755673, 3.855599680264, CuS - 8 3.927349808551, 3.995575007726, 4.119349980136, 4.180775173533, CuS - 9 4.243800108231, 4.300150184565, 4.350275327263, 4.464700100843, CuS - A 4.534524920048, 4.605799712193, 4.690499698560, 4.776900012157, CuS - B 4.957575460654, 5.074524893077, 5.211349810413, 5.337574646676, CuS - C 5.469050060961, 5.678775043584, 5.841299917685, 5.939699630773, CuS - D 6.000000000000, 10*0.0D+00/ CuS - DATA K_CuS/ 61023 - 1 -1.89456243D-05, 5.47112321D-02, 1.34826465D-01, 3.39635740D-01, CuS - 2 8.40634445D-01, 1.99259743D+00, 3.13690036D+00, 4.20891827D+00, CuS - 3 4.83107150D+00, 5.38132761D+00, 6.25565580D+00, 6.96122924D+00, CuS - 4 7.54989268D+00, 7.94956793D+00, 8.28781690D+00, 8.71176717D+00, CuS - 5 9.07273304D+00, 9.26637497D+00, 9.43692253D+00, 9.60314650D+00, CuS - 6 9.70999676D+00, 9.78384144D+00, 9.85313503D+00, 9.98405954D+00, CuS - 7 1.00400839D+01, 1.01098287D+01, 1.01935378D+01, 1.02916854D+01, CuS - 8 1.03888205D+01, 1.04964299D+01, 1.07707544D+01, 1.09677148D+01, CuS - 9 1.12221328D+01, 1.14955251D+01, 1.17714674D+01, 1.24696622D+01, CuS - A 1.29012270D+01, 1.33211496D+01, 1.37811391D+01, 1.42035213D+01, CuS - B 1.49472778D+01, 1.53453876D+01, 1.57475121D+01, 1.60715074D+01, CuS - C 1.63729647D+01, 1.68000762D+01, 1.71001527D+01, 1.72728078D+01, CuS - D 1.73760076D+01, 10*0.0D+00/ CuS - DATA TK_GeS/ 61023 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, GeS - 2 1.050350117793, 1.129025094119, 1.223824865482, 1.330924953335, GeS - 3 1.401225118929, 1.472249840224, 1.608150079817, 1.759575228109, GeS - 4 1.902275127525, 2.210200018817, 2.324424916688, 2.448525048123, GeS - 5 2.547049741470, 2.641950022004, 2.772575043476, 2.912725336108, GeS - 6 3.083800242493, 3.269625379694, 3.517149980372, 3.654324849087, GeS - 7 3.766225127898, 3.854424645107, 3.936425199337, 4.014400212246, GeS - 8 4.091149963214, 4.134900217397, 4.181375073242, 4.232375055216, GeS - 9 4.286500160660, 4.355474651669, 4.453825120394, 4.526224888854, GeS - A 4.608174976197, 4.689024756025, 4.767900006597, 4.964825101835, GeS - B 5.076100044168, 5.191474898078, 5.331075147757, 5.458025363161, GeS - C 5.621475206637, 5.799925176732, 5.920350026877, 5.969025062122, GeS - D 6.000000000000, 10*0.0D+00/ GeS - DATA K_GeS/ 61023 - 1 -1.19778947D-05, 5.53101542D-02, 1.36078521D-01, 3.42707079D-01, GeS - 2 8.48540184D-01, 2.00855407D+00, 3.17964418D+00, 4.26209827D+00, GeS - 3 4.86012941D+00, 5.38960412D+00, 6.23305295D+00, 6.97264066D+00, GeS - 4 7.53091346D+00, 8.45631849D+00, 8.75185909D+00, 9.06664251D+00, GeS - 5 9.31530881D+00, 9.55248304D+00, 9.86936981D+00, 1.01868115D+01, GeS - 6 1.05282185D+01, 1.08352710D+01, 1.11628051D+01, 1.13205501D+01, GeS - 7 1.14406204D+01, 1.15286622D+01, 1.16050375D+01, 1.16801904D+01, GeS - 8 1.17806386D+01, 1.18642423D+01, 1.19824566D+01, 1.21498756D+01, GeS - 9 1.23684483D+01, 1.26975261D+01, 1.32228437D+01, 1.36139538D+01, GeS - A 1.40336762D+01, 1.44135072D+01, 1.47498888D+01, 1.54605295D+01, GeS - B 1.57964054D+01, 1.61064808D+01, 1.64408862D+01, 1.67151781D+01, GeS - C 1.70376039D+01, 1.73617562D+01, 1.75690519D+01, 1.76508616D+01, GeS - D 1.77024178D+01, 10*0.0D+00/ GeS - DATA TK_AsS/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, AsS - 2 1.052399775849, 1.134400219034, 1.232250078790, 1.342675170326, AsS - 3 1.417375002339, 1.492199819998, 1.635625137336, 1.793175039770, AsS - 4 1.955474927659, 2.075099842357, 2.203900110770, 2.329250049589, AsS - 5 2.445974886563, 2.620800047363, 2.768900228998, 3.002774640056, AsS - 6 3.239999774583, 3.393275086378, 3.595525178420, 3.717899810264, AsS - 7 3.849050171531, 3.931600036242, 4.013149953365, 4.085824906915, AsS - 8 4.154349836146, 4.209125188163, 4.258724955467, 4.305725181179, AsS - 9 4.352799929023, 4.398249903350, 4.441549899633, 4.520925305218, AsS - A 4.610649803732, 4.700274881503, 4.782925184299, 4.865999984825, AsS - B 5.032800225592, 5.260050233955, 5.480424619587, 5.640250309759, AsS - C 5.822175147700, 5.929175125447, 5.972424851307, 6.000000000000, AsS - D 11*0.0D+00/ AsS - DATA K_AsS/ 61023 - 1 -1.77697075D-08, 5.66582976D-02, 1.41363087D-01, 3.56419946D-01, AsS - 2 8.81435855D-01, 2.08163455D+00, 3.27406314D+00, 4.36868574D+00, AsS - 3 4.98779967D+00, 5.52762616D+00, 6.38237067D+00, 7.11601552D+00, AsS - 4 7.71444227D+00, 8.08360542D+00, 8.43255548D+00, 8.73573833D+00, AsS - 5 8.99137737D+00, 9.32965392D+00, 9.57507370D+00, 9.89092609D+00, AsS - 6 1.01371174D+01, 1.02684082D+01, 1.04354503D+01, 1.05493791D+01, AsS - 7 1.06833580D+01, 1.07672354D+01, 1.08456182D+01, 1.09148657D+01, AsS - 8 1.09913102D+01, 1.10741855D+01, 1.11781492D+01, 1.13099807D+01, AsS - 9 1.14770231D+01, 1.16681024D+01, 1.18705323D+01, 1.22681775D+01, AsS - A 1.27202714D+01, 1.31468463D+01, 1.35089750D+01, 1.38416291D+01, AsS - B 1.44230324D+01, 1.50660311D+01, 1.55744865D+01, 1.58965172D+01, AsS - C 1.62318469D+01, 1.64182107D+01, 1.64918031D+01, 1.65382729D+01, AsS - D 11*0.0D+00/ AsS - DATA TK_SeS/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SeS - 2 1.051649900950, 1.132525170361, 1.228874982699, 1.337700092811, SeS - 3 1.411024871867, 1.485350149203, 1.627500067786, 1.780425145995, SeS - 4 1.937450014774, 2.095600167688, 2.240399871577, 2.378924891863, SeS - 5 2.502774648333, 2.721125091585, 3.005774980251, 3.132599733745, SeS - 6 3.270725340256, 3.411650188378, 3.529899747043, 3.644350309109, SeS - 7 3.750599888890, 3.866350072024, 3.942925060116, 4.023924816272, SeS - 8 4.099000176430, 4.170300036921, 4.215550075310, 4.260950057954, SeS - 9 4.304525204097, 4.347199906861, 4.389925341106, 4.431150112012, SeS - A 4.504349971873, 4.587249662272, 4.669574993415, 4.748200299801, SeS - B 4.825324859215, 5.020175441318, 5.219175099111, 5.463174777020, SeS - C 5.628274735776, 5.813724797328, 5.925325131314, 5.970950104278, SeS - D 6.000000000000, 10*0.0D+00/ SeS - DATA K_SeS/ 61023 - 1 3.02779342D-05, 5.78416845D-02, 1.43604061D-01, 3.61728132D-01, SeS - 2 8.94061442D-01, 2.11397763D+00, 3.32639072D+00, 4.44255780D+00, SeS - 3 5.07240102D+00, 5.62845621D+00, 6.50617218D+00, 7.24238761D+00, SeS - 4 7.83378504D+00, 8.30494587D+00, 8.65775699D+00, 8.94623971D+00, SeS - 5 9.17374326D+00, 9.51765439D+00, 9.88233118D+00, 1.00258802D+01, SeS - 6 1.01729301D+01, 1.03138441D+01, 1.04267683D+01, 1.05335440D+01, SeS - 7 1.06303323D+01, 1.07284368D+01, 1.07850054D+01, 1.08368009D+01, SeS - 8 1.08848577D+01, 1.09500934D+01, 1.10160206D+01, 1.11127333D+01, SeS - 9 1.12410335D+01, 1.14018112D+01, 1.15935587D+01, 1.18003592D+01, SeS - A 1.21948240D+01, 1.26445961D+01, 1.30665374D+01, 1.34369226D+01, SeS - B 1.37684167D+01, 1.44823256D+01, 1.50692212D+01, 1.56549388D+01, SeS - C 1.59951662D+01, 1.63422672D+01, 1.65386453D+01, 1.66168806D+01, SeS - D 1.66661611D+01, 10*0.0D+00/ SeS - DATA TK_SrS/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, SrS - 2 1.049450163909, 1.126825039777, 1.218949972128, 1.323675031029, SrS - 3 1.394474961443, 1.466625182580, 1.605450029963, 1.753075076871, SrS - 4 1.902650137509, 2.027375135094, 2.157550281209, 2.277050067116, SrS - 5 2.398599844146, 2.562799956864, 2.775124645267, 3.030174782255, SrS - 6 3.229499618581, 3.322400209671, 3.413650190771, 3.492425301839, SrS - 7 3.568774891993, 3.674850155704, 3.783500095890, 3.853174841830, SrS - 8 3.917549571421, 4.008174842010, 4.047449656078, 4.090500077278, SrS - 9 4.133874998651, 4.172974757399, 4.266400114736, 4.300800072944, SrS - A 4.339224976537, 4.392474930886, 4.484249791715, 4.549450086684, SrS - B 4.623375268885, 4.748975171696, 4.879700068535, 5.013525026167, SrS - C 5.141550089415, 5.273324895297, 5.399099767959, 5.639600264695, SrS - D 5.854999523819, 5.943399959207, 6.000000000000, 8*0.0D+00/ SrS - DATA K_SrS/ 61023 - 1 2.04730952D-05, 5.38062861D-02, 1.31255499D-01, 3.30064322D-01, SrS - 2 8.17608144D-01, 1.93964884D+00, 3.06378592D+00, 4.11487734D+00, SrS - 3 4.71423517D+00, 5.24877660D+00, 6.10239461D+00, 6.81757475D+00, SrS - 4 7.39707709D+00, 7.79897649D+00, 8.15917329D+00, 8.44786150D+00, SrS - 5 8.70792270D+00, 9.01371316D+00, 9.34106990D+00, 9.64707002D+00, SrS - 6 9.83328936D+00, 9.90784241D+00, 9.97599890D+00, 1.00342884D+01, SrS - 7 1.00966716D+01, 1.02129612D+01, 1.04013660D+01, 1.05737967D+01, SrS - 8 1.07725056D+01, 1.11050598D+01, 1.12605862D+01, 1.14340221D+01, SrS - 9 1.16097707D+01, 1.17690077D+01, 1.21640486D+01, 1.23201170D+01, SrS - A 1.25033705D+01, 1.27713363D+01, 1.32512063D+01, 1.35861136D+01, SrS - B 1.39453436D+01, 1.44924676D+01, 1.49793517D+01, 1.54041975D+01, SrS - C 1.57555313D+01, 1.60741608D+01, 1.63477091D+01, 1.68140151D+01, SrS - D 1.71916836D+01, 1.73397417D+01, 1.74329688D+01, 8*0.0D+00/ SrS - DATA TK_YS/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, YS - 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340650173524, YS - 3 1.414474940048, 1.488824978964, 1.630825130986, 1.786599875920, YS - 4 1.941475091077, 2.072950147419, 2.201475124210, 2.315349645307, YS - 5 2.427699828029, 2.557799957839, 2.721749986134, 2.861850037052, YS - 6 3.024624688951, 3.165099931982, 3.310125389955, 3.392649950578, YS - 7 3.472149892053, 3.626574723409, 3.729999558153, 3.824699846681, YS - 8 3.939474689430, 3.996025104068, 4.051899862804, 4.106924942922, YS - 9 4.159924858595, 4.232500083097, 4.301774905513, 4.345700155562, YS - A 4.385075208191, 4.490999980151, 4.556050123218, 4.620875063391, YS - B 4.697750176326, 4.775524717399, 4.941499899401, 5.152925069432, YS - C 5.285674990966, 5.407175191340, 5.590924992286, 5.789700004342, YS - D 5.915174924565, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS - DATA K_YS/ 61023 - 1 7.99880459D-05, 5.78368057D-02, 1.43292260D-01, 3.60362852D-01, YS - 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43206092D+00, YS - 3 5.05743329D+00, 5.60597560D+00, 6.47170652D+00, 7.21407238D+00, YS - 4 7.80036279D+00, 8.21481147D+00, 8.56928275D+00, 8.85565393D+00, YS - 5 9.12144714D+00, 9.41258526D+00, 9.75016445D+00, 1.00059142D+01, YS - 6 1.02613128D+01, 1.04477169D+01, 1.06128634D+01, 1.06984073D+01, YS - 7 1.07793291D+01, 1.09549968D+01, 1.11071047D+01, 1.12773619D+01, YS - 8 1.15132029D+01, 1.16359977D+01, 1.17597602D+01, 1.18845259D+01, YS - 9 1.20101887D+01, 1.22013369D+01, 1.24198582D+01, 1.25812831D+01, YS - A 1.27398507D+01, 1.32034653D+01, 1.34909231D+01, 1.37657948D+01, YS - B 1.40704296D+01, 1.43533954D+01, 1.48798003D+01, 1.54317686D+01, YS - C 1.57304598D+01, 1.59809242D+01, 1.63296456D+01, 1.66788876D+01, YS - D 1.68892077D+01, 1.69742903D+01, 1.70281608D+01, 8*0.0D+00/ YS - DATA TK_SnS/ 61023 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SnS - 2 1.052049834229, 1.133475195022, 1.230375026114, 1.340375169584, SnS - 3 1.415349957685, 1.491199802916, 1.633800208211, 1.777350144709, SnS - 4 1.936099978883, 2.083100362518, 2.230224596657, 2.340700041426, SnS - 5 2.439674636448, 2.608399925062, 2.803399950834, 2.948999976008, SnS - 6 3.030724898485, 3.101775073151, 3.275224671839, 3.388324981161, SnS - 7 3.488375027707, 3.583750257435, 3.670499974276, 3.862725160352, SnS - 8 3.926899881403, 3.992875251926, 4.057624905831, 4.132474709444, SnS - 9 4.180425232036, 4.229049690507, 4.276925037974, 4.321625034860, SnS - A 4.368625115583, 4.424850149855, 4.476575115308, 4.551849884443, SnS - B 4.630949960955, 4.720175230921, 4.810725295328, 4.989374878180, SnS - C 5.208650263407, 5.344750216885, 5.468975045897, 5.629174930042, SnS - D 5.801349963732, 5.921149889722, 5.969325125226, 6.000000000000, SnS - E 7*0.0D+00/ SnS - DATA K_SnS/ 61023 - 1 -3.36214625D-05, 5.62299310D-02, 1.39477692D-01, 3.51794787D-01, SnS - 2 8.69757012D-01, 2.05493043D+00, 3.23117017D+00, 4.31893541D+00, SnS - 3 4.93897574D+00, 5.48440930D+00, 6.33141341D+00, 7.00520864D+00, SnS - 4 7.60186594D+00, 8.05634767D+00, 8.44466022D+00, 8.70291945D+00, SnS - 5 8.91388971D+00, 9.23530727D+00, 9.56772407D+00, 9.81429291D+00, SnS - 6 9.95837657D+00, 1.00869455D+01, 1.04030975D+01, 1.06008324D+01, SnS - 7 1.07658904D+01, 1.09137695D+01, 1.10394294D+01, 1.12714852D+01, SnS - 8 1.13280516D+01, 1.13771756D+01, 1.14267640D+01, 1.15090908D+01, SnS - 9 1.15892716D+01, 1.17001164D+01, 1.18417182D+01, 1.20030609D+01, SnS - A 1.21993829D+01, 1.24599723D+01, 1.27121786D+01, 1.30793990D+01, SnS - B 1.34469563D+01, 1.38277915D+01, 1.41759559D+01, 1.47633259D+01, SnS - C 1.53476156D+01, 1.56573778D+01, 1.59151574D+01, 1.62218504D+01, SnS - D 1.65285866D+01, 1.67321882D+01, 1.68123303D+01, 1.68629175D+01, SnS - E 7*0.0D+00/ SnS - DATA TK_TeS/ 61023 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TeS - 2 1.053324778306, 1.136749938430, 1.236075144784, 1.347949869343, TeS - 3 1.423875155309, 1.500275000296, 1.647675025908, 1.811824987537, TeS - 4 1.977824953170, 2.089650065259, 2.203500180997, 2.306974976472, TeS - 5 2.409274970778, 2.699974812020, 2.936450164391, 3.158300124261, TeS - 6 3.354674585417, 3.476800083028, 3.595700148901, 3.703000252304, TeS - 7 3.844450150039, 3.922424673527, 4.007174747922, 4.091599884247, TeS - 8 4.166924645717, 4.211224835492, 4.255974969364, 4.299900187470, TeS - 9 4.342274782273, 4.426324963734, 4.498075329072, 4.577725291314, TeS - A 4.657175187353, 4.743925059431, 4.832750436724, 5.001224798229, TeS - B 5.113724985304, 5.241825163686, 5.363949954218, 5.490549883880, TeS - C 5.693050019306, 5.854799559474, 5.944474780283, 6.000000000000, TeS - D 11*0.0D+00/ TeS - DATA K_TeS/ 61023 - 1 1.96430174D-05, 6.23296414D-02, 1.55930939D-01, 3.92836919D-01, TeS - 2 9.70074047D-01, 2.28593329D+00, 3.58433218D+00, 4.76792675D+00, TeS - 3 5.43632087D+00, 6.01914585D+00, 6.94085941D+00, 7.73278570D+00, TeS - 4 8.35942010D+00, 8.71165095D+00, 9.02737763D+00, 9.28423599D+00, TeS - 5 9.51435789D+00, 1.00566359D+01, 1.03901320D+01, 1.06345344D+01, TeS - 6 1.08192279D+01, 1.09302886D+01, 1.10404001D+01, 1.11397070D+01, TeS - 7 1.12530603D+01, 1.12967472D+01, 1.13295019D+01, 1.13630872D+01, TeS - 8 1.14223761D+01, 1.14853052D+01, 1.15795531D+01, 1.17070499D+01, TeS - 9 1.18633527D+01, 1.22509517D+01, 1.26252066D+01, 1.30437613D+01, TeS - A 1.34389229D+01, 1.38326413D+01, 1.41929158D+01, 1.47703571D+01, TeS - B 1.50936914D+01, 1.54166456D+01, 1.56908928D+01, 1.59498523D+01, TeS - C 1.63273142D+01, 1.66073790D+01, 1.67571141D+01, 1.68483047D+01, TeS - D 11*0.0D+00/ TeS - DATA TK_BaS/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, BaS - 2 1.050875030222, 1.130500131314, 1.225324906220, 1.332799992538, BaS - 3 1.406000029485, 1.480000014377, 1.622349930727, 1.772250042758, BaS - 4 1.923250149249, 2.052074839917, 2.191099825217, 2.324074976128, BaS - 5 2.448899985804, 2.901149863406, 3.045974922050, 3.180825153490, BaS - 6 3.244374979153, 3.300575092784, 3.445724838908, 3.498350267775, BaS - 7 3.547349688211, 3.672749689910, 3.733924843099, 3.796674801129, BaS - 8 3.860849845702, 3.928299956768, 4.032775236761, 4.102599947888, BaS - 9 4.178975088310, 4.235449754089, 4.288275238518, 4.334250174310, BaS - A 4.374825016696, 4.443524930361, 4.498125320789, 4.554050103313, BaS - B 4.610299727522, 4.683024999226, 4.756574856277, 4.918824830886, BaS - C 5.134525137651, 5.268475132181, 5.398774822319, 5.619799926416, BaS - D 5.791649687091, 5.922399675417, 6.000000000000, 8*0.0D+00/ BaS - DATA K_BaS/ 61023 - 1 -1.09948434D-04, 5.45337795D-02, 1.34533707D-01, 3.39078627D-01, BaS - 2 8.39702548D-01, 1.98825446D+00, 3.13363704D+00, 4.19609649D+00, BaS - 3 4.80376429D+00, 5.33962160D+00, 6.19229971D+00, 6.89809863D+00, BaS - 4 7.46690702D+00, 7.87020647D+00, 8.24194400D+00, 8.54930003D+00, BaS - 5 8.80296770D+00, 9.49656631D+00, 9.65689945D+00, 9.78636075D+00, BaS - 6 9.84337865D+00, 9.89418650D+00, 1.00502318D+01, 1.01245609D+01, BaS - 7 1.02041889D+01, 1.04397102D+01, 1.05605808D+01, 1.06863338D+01, BaS - 8 1.08216437D+01, 1.09780172D+01, 1.12526815D+01, 1.14522320D+01, BaS - 9 1.16831876D+01, 1.18687978D+01, 1.20615548D+01, 1.22479292D+01, BaS - A 1.24262417D+01, 1.27484810D+01, 1.30110480D+01, 1.32756972D+01, BaS - B 1.35313968D+01, 1.38416208D+01, 1.41304701D+01, 1.46858016D+01, BaS - C 1.52864863D+01, 1.56030081D+01, 1.58815384D+01, 1.63076121D+01, BaS - D 1.66117423D+01, 1.68326013D+01, 1.69604954D+01, 8*0.0D+00/ BaS - DATA TK_LaS/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, LaS - 2 1.052624762068, 1.134900232014, 1.233450098556, 1.345324786604, LaS - 3 1.418650039702, 1.491774812738, 1.630775129784, 1.781299994472, LaS - 4 1.937300010786, 2.050300146504, 2.161825249706, 2.399024771988, LaS - 5 2.620875063599, 2.892875016777, 3.007024769983, 3.120775042176, LaS - 6 3.266150146845, 3.410774998219, 3.616200024369, 3.764000117985, LaS - 7 3.877949672237, 3.967899801495, 4.046574804741, 4.100800258580, LaS - 8 4.153424988829, 4.237575183303, 4.273524876381, 4.315299638550, LaS - 9 4.354999555971, 4.395225422270, 4.449849826161, 4.509300082990, LaS - A 4.587799685346, 4.664824986908, 4.745474980414, 4.824574866901, LaS - B 5.030499849747, 5.242050214216, 5.438549821724, 5.658825043896, LaS - C 5.827300284000, 5.934775362279, 6.000000000000, 12*0.0D+00/ LaS - DATA K_LaS/ 61023 - 1 -4.39307132D-06, 5.85711975D-02, 1.45907300D-01, 3.67359035D-01, LaS - 2 9.07778280D-01, 2.14161058D+00, 3.37022562D+00, 4.50158378D+00, LaS - 3 5.12102945D+00, 5.65994604D+00, 6.50952847D+00, 7.23312534D+00, LaS - 4 7.82986809D+00, 8.19182826D+00, 8.50576639D+00, 9.06873016D+00, LaS - 5 9.50697212D+00, 9.98445694D+00, 1.01771861D+01, 1.03707547D+01, LaS - 6 1.06235793D+01, 1.08805047D+01, 1.12591407D+01, 1.15532511D+01, LaS - 7 1.17963336D+01, 1.19936648D+01, 1.21643281D+01, 1.22795556D+01, LaS - 8 1.23914003D+01, 1.25837551D+01, 1.26776577D+01, 1.27997444D+01, LaS - 9 1.29295835D+01, 1.30734702D+01, 1.32828542D+01, 1.35188333D+01, LaS - A 1.38274110D+01, 1.41161598D+01, 1.43992147D+01, 1.46575122D+01, LaS - B 1.52509079D+01, 1.57650841D+01, 1.61784667D+01, 1.65909747D+01, LaS - C 1.68825368D+01, 1.70612709D+01, 1.71676748D+01, 12*0.0D+00/ LaS - DATA TK_PbS/ 61023 - 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, PbS - 2 1.052449767508, 1.134500221630, 1.232175076683, 1.342450199309, PbS - 3 1.415624963749, 1.489824811691, 1.632700176920, 1.792775033765, PbS - 4 1.955699931950, 2.085275002153, 2.220125228617, 2.347349861955, PbS - 5 2.465700023567, 2.805450220043, 2.998450263616, 3.168074654692, PbS - 6 3.303149910364, 3.413975139242, 3.508374886750, 3.578850123040, PbS - 7 3.642374946281, 3.796824775497, 3.868550138754, 3.941649954719, PbS - 8 4.014150160470, 4.096300040376, 4.152275095113, 4.209800075348, PbS - 9 4.262349827100, 4.314324686761, 4.372075323343, 4.428474980566, PbS - A 4.483274957692, 4.563049922037, 4.648699831736, 4.726900059888, PbS - B 4.802374794404, 4.982625066721, 5.094875244177, 5.210799911123, PbS - C 5.346500022921, 5.468800010749, 5.629324962419, 5.803449973074, PbS - D 5.921849769711, 5.969600183070, 6.000000000000, 8*0.0D+00/ PbS - DATA K_PbS/ 61023 - 1 2.64626383D-05, 5.66638424D-02, 1.40679213D-01, 3.53988739D-01, PbS - 2 8.75152401D-01, 2.06636739D+00, 3.24739155D+00, 4.33262894D+00, PbS - 3 4.93580289D+00, 5.46935894D+00, 6.31902739D+00, 7.06194235D+00, PbS - 4 7.65919474D+00, 8.05319747D+00, 8.40727351D+00, 8.70027691D+00, PbS - 5 8.94291108D+00, 9.50157272D+00, 9.73961679D+00, 9.91153382D+00, PbS - 6 1.00327488D+01, 1.01338288D+01, 1.02319843D+01, 1.03162767D+01, PbS - 7 1.03994933D+01, 1.06040365D+01, 1.06839412D+01, 1.07517698D+01, PbS - 8 1.08150460D+01, 1.09066892D+01, 1.09975448D+01, 1.11256976D+01, PbS - 9 1.12791418D+01, 1.14670248D+01, 1.17138787D+01, 1.19823125D+01, PbS - A 1.22549879D+01, 1.26493241D+01, 1.30485004D+01, 1.33829611D+01, PbS - B 1.36779337D+01, 1.42845149D+01, 1.46053592D+01, 1.49015386D+01, PbS - C 1.52129356D+01, 1.54686727D+01, 1.57780680D+01, 1.60897864D+01, PbS - D 1.62917593D+01, 1.63714688D+01, 1.64217674D+01, 8*0.0D+00/ PbS - DATA TK_BiS/ 61023 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, BiS - 2 1.052674763228, 1.135125213454, 1.233125094197, 1.343899962434, BiS - 3 1.419900077318, 1.496699920889, 1.645699996683, 1.806774888974, BiS - 4 1.968225093137, 2.086374808906, 2.210799910281, 2.328375192415, BiS - 5 2.438549813038, 2.849600296319, 3.295175049859, 3.548799940912, BiS - 6 3.794324942803, 3.879424993819, 3.969050058519, 4.054000088694, BiS - 7 4.132924795912, 4.241700154710, 4.291124753221, 4.338574843520, BiS - 8 4.387849881852, 4.448350076566, 4.504975101883, 4.589650070513, BiS - 9 4.677449778826, 4.757999806698, 4.838499836937, 5.020825325187, BiS - A 5.225575284327, 5.478874725151, 5.640100335975, 5.818349985407, BiS - B 5.927124834149, 5.971649984224, 6.000000000000, 16*0.0D+00/ BiS - DATA K_BiS/ 61023 - 1 3.27930961D-05, 5.65748343D-02, 1.40881276D-01, 3.55084947D-01, BiS - 2 8.77238225D-01, 2.07125354D+00, 3.25243669D+00, 4.33837145D+00, BiS - 3 4.96057952D+00, 5.50650126D+00, 6.37666713D+00, 7.10785247D+00, BiS - 4 7.68830077D+00, 8.04367441D+00, 8.37015972D+00, 8.64254232D+00, BiS - 5 8.87101967D+00, 9.53324025D+00, 9.98580882D+00, 1.01674766D+01, BiS - 6 1.03178334D+01, 1.03639560D+01, 1.04128186D+01, 1.04696005D+01, BiS - 7 1.05484293D+01, 1.07449019D+01, 1.08852159D+01, 1.10543375D+01, BiS - 8 1.12620506D+01, 1.15489492D+01, 1.18333516D+01, 1.22594565D+01, BiS - 9 1.26795475D+01, 1.30360918D+01, 1.33630647D+01, 1.40034496D+01, BiS - A 1.45879306D+01, 1.51748721D+01, 1.54973562D+01, 1.58244862D+01, BiS - B 1.60134806D+01, 1.60890685D+01, 1.61367333D+01, 16*0.0D+00/ BiS - DATA TK_LiCl/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, LiCl - 2 1.051050001031, 1.130875138514, 1.225924916232, 1.333700016059, LiCl - 3 1.406549937736, 1.479875011143, 1.621974924239, 1.779575207435, LiCl - 4 1.941375087568, 2.069224820403, 2.195749863701, 2.328425184254, LiCl - 5 2.473350037975, 2.661200108113, 2.818474959891, 3.183650133562, LiCl - 6 3.387824868759, 3.577750312042, 3.668674793320, 3.760950062116, LiCl - 7 3.838949928404, 3.889975350989, 3.939224730781, 3.986149906217, LiCl - 8 4.032600266460, 4.089074964141, 4.152900075486, 4.192675073511, LiCl - 9 4.228624764341, 4.308900174335, 4.351150190657, 4.393275092305, LiCl - A 4.452450330227, 4.518525146335, 4.575174831893, 4.632399699917, LiCl - B 4.695349768530, 4.756399885402, 4.903824928371, 5.004374972157, LiCl - C 5.088474822691, 5.166874648189, 5.225750256650, 5.285324914520, LiCl - D 5.372950354188, 5.461399819331, 5.584725080904, 5.707400428384, LiCl - E 5.829325040735, 5.937899928412, 5.975675264802, 6.000000000000, LiCl - F 3*0.0D+00/ LiCl - DATA K_LiCl/ 61023 - 1 9.04944409D-05, 5.51709258D-02, 1.36241110D-01, 3.43246860D-01, LiCl - 2 8.49340062D-01, 2.00914690D+00, 3.16490609D+00, 4.23666301D+00, LiCl - 3 4.84490772D+00, 5.37932978D+00, 6.23642040D+00, 6.97907695D+00, LiCl - 4 7.58163600D+00, 7.97646628D+00, 8.31515802D+00, 8.62648986D+00, LiCl - 5 8.92391562D+00, 9.25370544D+00, 9.48923971D+00, 9.91688881D+00, LiCl - 6 1.00918598D+01, 1.02200019D+01, 1.02738174D+01, 1.03302160D+01, LiCl - 7 1.03905219D+01, 1.04456329D+01, 1.05182025D+01, 1.06096546D+01, LiCl - 8 1.07226419D+01, 1.08861602D+01, 1.10961728D+01, 1.12375754D+01, LiCl - 9 1.13730542D+01, 1.17160613D+01, 1.19280527D+01, 1.21624306D+01, LiCl - A 1.25196086D+01, 1.29309899D+01, 1.32747188D+01, 1.36035397D+01, LiCl - B 1.39395827D+01, 1.42392073D+01, 1.48649611D+01, 1.52225561D+01, LiCl - C 1.54817996D+01, 1.56885161D+01, 1.58192492D+01, 1.59293089D+01, LiCl - D 1.60542736D+01, 1.61482480D+01, 1.62561124D+01, 1.63638362D+01, LiCl - E 1.64835798D+01, 1.66023300D+01, 1.66460842D+01, 1.66748614D+01, LiCl - F 3*0.0D+00/ LiCl - DATA TK_BeCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BeCl - 2 1.049700169484, 1.127450050129, 1.219874820566, 1.325099828505, BeCl - 3 1.395749988371, 1.467450199497, 1.604575011846, 1.751975050544, BeCl - 4 1.904800215851, 2.052874846358, 2.208375320227, 2.352100027573, BeCl - 5 2.503199735327, 2.717624773356, 2.967799794228, 3.283525105402, BeCl - 6 3.535224905490, 3.643050040024, 3.754900089619, 3.949299934189, BeCl - 7 4.023599871436, 4.102275003438, 4.230424620265, 4.281900151118, BeCl - 8 4.336524788074, 4.391400116272, 4.450975011684, 4.506599850121, BeCl - 9 4.545799962982, 4.585699906465, 4.668474752665, 4.742375273113, BeCl - A 4.814174720980, 4.983874842113, 5.114774809490, 5.249550067639, BeCl - B 5.376624738553, 5.507324729153, 5.702925282597, 5.878999896952, BeCl - C 5.952725297826, 6.000000000000, 13*0.0D+00/ BeCl - DATA K_BeCl/ 61023 - 1 -3.17228937D-05, 5.09827855D-02, 1.24850692D-01, 3.14619553D-01, BeCl - 2 7.79348432D-01, 1.84886220D+00, 2.91920898D+00, 3.92237469D+00, BeCl - 3 4.49125822D+00, 4.99759180D+00, 5.80475767D+00, 6.49208516D+00, BeCl - 4 7.06353427D+00, 7.52001119D+00, 7.92664272D+00, 8.25456507D+00, BeCl - 5 8.56128330D+00, 8.94069232D+00, 9.30774172D+00, 9.66207999D+00, BeCl - 6 9.86925365D+00, 9.94181903D+00, 1.00130029D+01, 1.01573853D+01, BeCl - 7 1.02316501D+01, 1.03368403D+01, 1.06288715D+01, 1.08120285D+01, BeCl - 8 1.10590541D+01, 1.13603653D+01, 1.17298965D+01, 1.20902184D+01, BeCl - 9 1.23419866D+01, 1.25911330D+01, 1.30751564D+01, 1.34654097D+01, BeCl - A 1.38076209D+01, 1.44910328D+01, 1.49219944D+01, 1.53011087D+01, BeCl - B 1.56140806D+01, 1.59035696D+01, 1.62963812D+01, 1.66244690D+01, BeCl - C 1.67570029D+01, 1.68407505D+01, 13*0.0D+00/ BeCl - DATA TK_BCl/ 61023 - 1 1.000000000000, 1.003275063022, 1.008225197939, 1.020974991800, BCl - 2 1.053624785265, 1.137574813455, 1.237150170221, 1.350449925948, BCl - 3 1.427649766785, 1.506025140208, 1.657049852245, 1.818275153159, BCl - 4 1.982275067643, 2.111274937607, 2.247175340214, 2.378474793611, BCl - 5 2.512499807722, 2.751799699054, 2.990824945942, 3.419750038403, BCl - 6 3.527025056100, 3.626199784592, 3.765700215161, 3.859899681020, BCl - 7 3.941749976060, 4.031550075171, 4.112775156743, 4.199324920995, BCl - 8 4.240549909947, 4.282225221710, 4.320974904154, 4.359774689243, BCl - 9 4.401800010023, 4.445049694571, 4.509000020089, 4.582325412158, BCl - A 4.655649867088, 4.734999641308, 4.813724797567, 5.012774868365, BCl - B 5.122300388946, 5.233474904888, 5.365624902820, 5.486049887348, BCl - C 5.640900196157, 5.807249933893, 5.923724916354, 5.970300215756, BCl - D 6.000000000000, 10*0.0D+00/ BCl - DATA K_BCl/ 61023 - 1 6.87619163D-05, 6.09321126D-02, 1.52153848D-01, 3.82950201D-01, BCl - 2 9.47612591D-01, 2.24100429D+00, 3.52182763D+00, 4.70901246D+00, BCl - 3 5.38439440D+00, 5.97907720D+00, 6.91786921D+00, 7.69365148D+00, BCl - 4 8.31460562D+00, 8.71854990D+00, 9.08579365D+00, 9.39748619D+00, BCl - 5 9.68091254D+00, 1.01147170D+01, 1.04663683D+01, 1.09189066D+01, BCl - 6 1.10016780D+01, 1.10672932D+01, 1.11347653D+01, 1.11561833D+01, BCl - 7 1.11561795D+01, 1.11433323D+01, 1.11413704D+01, 1.11927930D+01, BCl - 8 1.12535545D+01, 1.13477295D+01, 1.14689353D+01, 1.16235009D+01, BCl - 9 1.18241500D+01, 1.20570229D+01, 1.24250494D+01, 1.28467778D+01, BCl - A 1.32445914D+01, 1.36383530D+01, 1.39906663D+01, 1.47345607D+01, BCl - B 1.50726303D+01, 1.53770282D+01, 1.56994028D+01, 1.59646592D+01, BCl - C 1.62764437D+01, 1.65855322D+01, 1.67909678D+01, 1.68712225D+01, BCl - D 1.69219196D+01, 10*0.0D+00/ BCl - DATA TK_NaCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, NaCl - 2 1.048575144398, 1.124600001081, 1.214300128751, 1.317050105162, NaCl - 3 1.387774805910, 1.459775021825, 1.598124849260, 1.738375049810, NaCl - 4 1.884125221420, 2.014025129615, 2.143550150888, 2.335699915773, NaCl - 5 2.576625168249, 2.709900071663, 2.845700137104, 3.162400354288, NaCl - 6 3.391725054299, 3.559425286385, 3.638825077504, 3.723325018777, NaCl - 7 3.786500171330, 3.839750093079, 3.886175033907, 3.922899744893, NaCl - 8 3.957125392212, 4.040149945097, 4.080550049929, 4.125924836955, NaCl - 9 4.166199765313, 4.205650064712, 4.288975117883, 4.325674947762, NaCl - A 4.363724974660, 4.405874919289, 4.456375223795, 4.503124717053, NaCl - B 4.569149829100, 4.640550245201, 4.705024933871, 4.769475334900, NaCl - C 4.904424827728, 5.016900011968, 5.124850018004, 5.241225028942, NaCl - D 5.348250015590, 5.549425052693, 5.733274927223, 5.897550040127, NaCl - E 5.959975050928, 6.000000000000, 5*0.0D+00/ NaCl - DATA K_NaCl/ 61023 - 1 -8.40483303D-05, 5.36838778D-02, 1.31074412D-01, 3.29288051D-01, NaCl - 2 8.16563644D-01, 1.93989074D+00, 3.05891981D+00, 4.11712643D+00, NaCl - 3 4.73221950D+00, 5.27989875D+00, 6.15259181D+00, 6.85224276D+00, NaCl - 4 7.43632769D+00, 7.86597073D+00, 8.22790484D+00, 8.66579402D+00, NaCl - 5 9.08526721D+00, 9.27316078D+00, 9.44146695D+00, 9.76130148D+00, NaCl - 6 9.93557700D+00, 1.00335597D+01, 1.00728808D+01, 1.01158840D+01, NaCl - 7 1.01597683D+01, 1.02187236D+01, 1.02985578D+01, 1.03855920D+01, NaCl - 8 1.04860416D+01, 1.07881892D+01, 1.09513205D+01, 1.11380708D+01, NaCl - 9 1.13045821D+01, 1.14690854D+01, 1.18381452D+01, 1.20201234D+01, NaCl - A 1.22259223D+01, 1.24730347D+01, 1.27869258D+01, 1.30830908D+01, NaCl - B 1.34920363D+01, 1.39066183D+01, 1.42506850D+01, 1.45657576D+01, NaCl - C 1.51423552D+01, 1.55541732D+01, 1.59073025D+01, 1.62553678D+01, NaCl - D 1.65531300D+01, 1.70653109D+01, 1.74846947D+01, 1.78255059D+01, NaCl - E 1.79479210D+01, 1.80246138D+01, 5*0.0D+00/ NaCl - DATA TK_MgCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, MgCl - 2 1.048875151088, 1.125375015761, 1.215850160940, 1.319025143411, MgCl - 3 1.390024856306, 1.461725078217, 1.599174872810, 1.741449814572, MgCl - 4 1.893024934777, 2.031550061968, 2.158325147565, 2.384125040656, MgCl - 5 2.545275017481, 2.700824986331, 2.864449865107, 3.227225013159, MgCl - 6 3.466274924985, 3.559300260547, 3.654174875421, 3.740499876291, MgCl - 7 3.825899991017, 3.868375168419, 3.907850209532, 3.988300070337, MgCl - 8 4.033200164634, 4.074749837124, 4.139500235012, 4.190574703293, MgCl - 9 4.240949995082, 4.290574845141, 4.336974712131, 4.371175127628, MgCl - A 4.405049735646, 4.451475119665, 4.501149815543, 4.561250213489, MgCl - B 4.620750035634, 4.695424784119, 4.769925428701, 4.937449995631, MgCl - C 5.045824934675, 5.157425242406, 5.285424936362, 5.407125180608, MgCl - D 5.622300381778, 5.795924914505, 5.923574884752, 5.970050258633, MgCl - E 6.000000000000, 6*0.0D+00/ MgCl - DATA K_MgCl/ 61023 - 1 4.22543826D-05, 5.01037813D-02, 1.22568740D-01, 3.08723173D-01, MgCl - 2 7.65113191D-01, 1.81779367D+00, 2.86925095D+00, 3.86005504D+00, MgCl - 3 4.43675448D+00, 4.94720970D+00, 5.76230621D+00, 6.43258815D+00, MgCl - 4 7.00707025D+00, 7.44099250D+00, 7.78052799D+00, 8.27778687D+00, MgCl - 5 8.56401468D+00, 8.79875887D+00, 9.01167582D+00, 9.38477026D+00, MgCl - 6 9.56554321D+00, 9.62272896D+00, 9.67420131D+00, 9.71785835D+00, MgCl - 7 9.76508908D+00, 9.79442151D+00, 9.82889024D+00, 9.93871710D+00, MgCl - 8 1.00352810D+01, 1.01517805D+01, 1.03798058D+01, 1.05885348D+01, MgCl - 9 1.08127602D+01, 1.10534942D+01, 1.13018522D+01, 1.15008276D+01, MgCl - A 1.17095987D+01, 1.20079919D+01, 1.23314861D+01, 1.27130588D+01, MgCl - B 1.30695991D+01, 1.34807957D+01, 1.38506612D+01, 1.45534866D+01, MgCl - C 1.49310977D+01, 1.52714812D+01, 1.56150498D+01, 1.59067072D+01, MgCl - D 1.63644053D+01, 1.66970940D+01, 1.69273553D+01, 1.70088191D+01, MgCl - E 1.70607322D+01, 6*0.0D+00/ MgCl - DATA TK_AlCl/ 61023 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021500001100, AlCl - 2 1.054974816581, 1.141099896833, 1.241149777520, 1.354600015798, AlCl - 3 1.451399836671, 1.547825154548, 1.652000129227, 1.750725010442, AlCl - 4 1.830424927058, 1.911374880274, 2.064499671826, 2.232125013284, AlCl - 5 2.370775050521, 2.564349696844, 2.726925049103, 2.984474742328, AlCl - 6 3.298599893000, 3.433750147640, 3.562974911634, 3.750399921654, AlCl - 7 3.809525307154, 3.871325167073, 3.944599760581, 4.011100053915, AlCl - 8 4.059450288036, 4.103399814844, 4.155224777518, 4.202300300192, AlCl - 9 4.285024848820, 4.316399878995, 4.350250331166, 4.395550366058, AlCl - A 4.459525129605, 4.513900110886, 4.585674910404, 4.660324930430, AlCl - B 4.733999820742, 4.805950148794, 4.986624992467, 5.095575173777, AlCl - C 5.217049809589, 5.344475156673, 5.471375023288, 5.628899870683, AlCl - D 5.799850160379, 5.920649975444, 5.969125083157, 6.000000000000, AlCl - E 7*0.0D+00/ AlCl - DATA K_AlCl/ 61023 - 1 2.25148101D-05, 5.94609992D-02, 1.49816891D-01, 3.77078225D-01, AlCl - 2 9.31289563D-01, 2.19195710D+00, 3.40353621D+00, 4.51621880D+00, AlCl - 3 5.29399731D+00, 5.94736674D+00, 6.54919931D+00, 7.04445873D+00, AlCl - 4 7.40305660D+00, 7.73631777D+00, 8.29441472D+00, 8.81040876D+00, AlCl - 5 9.16977788D+00, 9.58296153D+00, 9.86588947D+00, 1.02254776D+01, AlCl - 6 1.05511248D+01, 1.06598838D+01, 1.07479468D+01, 1.08445075D+01, AlCl - 7 1.08655789D+01, 1.08836959D+01, 1.09066155D+01, 1.09419502D+01, AlCl - 8 1.09855415D+01, 1.10424151D+01, 1.11319856D+01, 1.12345171D+01, AlCl - 9 1.14708151D+01, 1.15840706D+01, 1.17231851D+01, 1.19355510D+01, AlCl - A 1.22720962D+01, 1.25714891D+01, 1.29591384D+01, 1.33362744D+01, AlCl - B 1.36765130D+01, 1.39785321D+01, 1.46236126D+01, 1.49500776D+01, AlCl - C 1.52725608D+01, 1.55746132D+01, 1.58475629D+01, 1.61579999D+01, AlCl - D 1.64696606D+01, 1.66786792D+01, 1.67605552D+01, 1.68121931D+01, AlCl - E 7*0.0D+00/ AlCl - DATA TK_SiCl/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SiCl - 2 1.050400109453, 1.128750086336, 1.228424969548, 1.343025110929, SiCl - 3 1.418800044216, 1.492199819998, 1.574399914523, 1.655975036083, SiCl - 4 1.757400171577, 1.862900113413, 1.969399895841, 2.068924873500, SiCl - 5 2.337524634969, 2.547574686799, 2.719675211875, 2.911550167961, SiCl - 6 3.114199914681, 3.351850079329, 3.458450303912, 3.583775253173, SiCl - 7 3.690349675279, 3.816024797856, 3.892674970532, 3.976500138090, SiCl - 8 4.046999732533, 4.095075239175, 4.141575070842, 4.189124733448, SiCl - 9 4.239124933759, 4.291799640410, 4.338949920260, 4.391400116272, SiCl - A 4.444299800853, 4.494225012943, 4.561025249054, 4.633149822197, SiCl - B 4.708425302212, 4.782350222683, 4.979849560775, 5.103049859669, SiCl - C 5.231349825051, 5.351000211114, 5.475750264166, 5.681300089821, SiCl - D 5.844675201465, 5.940924776467, 6.000000000000, 8*0.0D+00/ SiCl - DATA K_SiCl/ 61023 - 1 -4.71555900D-05, 5.17701051D-02, 1.27834849D-01, 3.21396325D-01, SiCl - 2 7.95768456D-01, 1.87964637D+00, 3.03276658D+00, 4.11211523D+00, SiCl - 3 4.71362407D+00, 5.22998553D+00, 5.74619261D+00, 6.20607595D+00, SiCl - 4 6.71848158D+00, 7.19301646D+00, 7.62008508D+00, 7.97704283D+00, SiCl - 5 8.76112463D+00, 9.22031865D+00, 9.52106589D+00, 9.79743154D+00, SiCl - 6 1.00363603D+01, 1.02633045D+01, 1.03520817D+01, 1.04489926D+01, SiCl - 7 1.05245561D+01, 1.06013014D+01, 1.06387464D+01, 1.06734703D+01, SiCl - 8 1.07091925D+01, 1.07490964D+01, 1.08102963D+01, 1.09041349D+01, SiCl - 9 1.10424885D+01, 1.12355837D+01, 1.14508054D+01, 1.17330701D+01, SiCl - A 1.20495765D+01, 1.23600813D+01, 1.27692810D+01, 1.31837761D+01, SiCl - B 1.35775579D+01, 1.39257318D+01, 1.46970598D+01, 1.50872559D+01, SiCl - C 1.54396539D+01, 1.57305453D+01, 1.60046028D+01, 1.64101038D+01, SiCl - D 1.67047176D+01, 1.68704477D+01, 1.69699525D+01, 8*0.0D+00/ SiCl - DATA TK_PCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, PCl - 2 1.049875173386, 1.127875061570, 1.220099801108, 1.325874841135, PCl - 3 1.397125021793, 1.469199914715, 1.606650046743, 1.751025020066, PCl - 4 1.906549948573, 2.052524771832, 2.192825071457, 2.338374816730, PCl - 5 2.522799981623, 2.686350189093, 2.842149792230, 3.071124930497, PCl - 6 3.298674908861, 3.457175398757, 3.608699875203, 3.706725282099, PCl - 7 3.810650302690, 3.896725161886, 3.985149682329, 4.058775146672, PCl - 8 4.133774977310, 4.184375291079, 4.249825049706, 4.296799759236, PCl - 9 4.344200103863, 4.393950236650, 4.458075372254, 4.509225067265, PCl - A 4.550875052077, 4.592899828643, 4.675825062754, 4.751149813833, PCl - B 4.817950058034, 4.994299992189, 5.107900006195, 5.227325007554, PCl - C 5.350400315657, 5.474275230753, 5.630400039926, 5.803224924588, PCl - D 5.921749786856, 5.969550172553, 6.000000000000, 8*0.0D+00/ PCl - DATA K_PCl/ 61023 - 1 -4.65366663D-05, 5.58952420D-02, 1.37782686D-01, 3.46246389D-01, PCl - 2 8.57092307D-01, 2.03092090D+00, 3.19698512D+00, 4.29465885D+00, PCl - 3 4.91673305D+00, 5.46674304D+00, 6.33701757D+00, 7.05807158D+00, PCl - 4 7.67640607D+00, 8.15034547D+00, 8.53528745D+00, 8.87795325D+00, PCl - 5 9.24455216D+00, 9.51827879D+00, 9.74314436D+00, 1.00209580D+01, PCl - 6 1.02440937D+01, 1.03754968D+01, 1.04935079D+01, 1.05721378D+01, PCl - 7 1.06608078D+01, 1.07389956D+01, 1.08244515D+01, 1.09031310D+01, PCl - 8 1.10021554D+01, 1.10927476D+01, 1.12625252D+01, 1.14367822D+01, PCl - 9 1.16650178D+01, 1.19575606D+01, 1.23889129D+01, 1.27499686D+01, PCl - A 1.30414922D+01, 1.33267166D+01, 1.38515230D+01, 1.42796263D+01, PCl - B 1.46217578D+01, 1.53801066D+01, 1.57799772D+01, 1.61444679D+01, PCl - C 1.64740123D+01, 1.67698119D+01, 1.71047613D+01, 1.74405481D+01, PCl - D 1.76557663D+01, 1.77399028D+01, 1.77928156D+01, 8*0.0D+00/ PCl - DATA TK_KCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019024959511, KCl - 2 1.048600144956, 1.124725003727, 1.214800133797, 1.317825119779, KCl - 3 1.389174837159, 1.462125090274, 1.603774989588, 1.745324901268, KCl - 4 1.887799804004, 2.027625140865, 2.161075089027, 2.551749903680, KCl - 5 2.683075005636, 2.820749853982, 2.964900143315, 3.115124811644, KCl - 6 3.316674928815, 3.398149918182, 3.480374618119, 3.566874970910, KCl - 7 3.651875032557, 3.709175169203, 3.775024624595, 3.817050008647, KCl - 8 3.859149805125, 3.901174866713, 3.979499636200, 4.020050464295, KCl - 9 4.062050086938, 4.118550114187, 4.176299978844, 4.227749916351, KCl - A 4.273749837962, 4.308450080402, 4.345975109967, 4.380949962889, KCl - B 4.413350240977, 4.492450294224, 4.552499772688, 4.613774985974, KCl - C 4.687000096739, 4.761524964025, 4.906525046484, 5.007349727420, KCl - D 5.115524882020, 5.237975103532, 5.364949781416, 5.567575111344, KCl - E 5.757449710291, 5.904674788001, 5.962899702018, 6.000000000000, KCl - F 3*0.0D+00/ KCl - DATA K_KCl/ 61023 - 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27899910D-01, KCl - 2 8.12536336D-01, 1.93120876D+00, 3.04839555D+00, 4.10278589D+00, KCl - 3 4.71902909D+00, 5.26942600D+00, 6.15286658D+00, 6.84883924D+00, KCl - 4 7.41170020D+00, 7.86261387D+00, 8.21809706D+00, 8.95175832D+00, KCl - 5 9.12950513D+00, 9.29352336D+00, 9.44569539D+00, 9.58519253D+00, KCl - 6 9.74245983D+00, 9.79614291D+00, 9.84500614D+00, 9.89315047D+00, KCl - 7 9.94495942D+00, 9.99186662D+00, 1.00743779D+01, 1.01525945D+01, KCl - 8 1.02557875D+01, 1.03832973D+01, 1.06687673D+01, 1.08290263D+01, KCl - 9 1.09967538D+01, 1.12197303D+01, 1.14432872D+01, 1.16438345D+01, KCl - A 1.18328099D+01, 1.19872760D+01, 1.21698948D+01, 1.23555241D+01, KCl - B 1.25389676D+01, 1.30114353D+01, 1.33691544D+01, 1.37170046D+01, KCl - C 1.41019910D+01, 1.44584105D+01, 1.50617985D+01, 1.54246878D+01, KCl - D 1.57740203D+01, 1.61293121D+01, 1.64612412D+01, 1.69306237D+01, KCl - E 1.73199500D+01, 1.75975610D+01, 1.77028407D+01, 1.77687939D+01, KCl - F 3*0.0D+00/ KCl - DATA TK_CaCl/ 61023 - 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, CaCl - 2 1.049300160565, 1.126450033566, 1.218075115497, 1.322225206631, CaCl - 3 1.393424944047, 1.466350176941, 1.607000051638, 1.752750071511, CaCl - 4 1.902075123508, 2.026049842865, 2.149074772926, 2.334025199834, CaCl - 5 2.526099849833, 2.668349732042, 2.811375194625, 3.100250336883, CaCl - 6 3.297699702671, 3.390225318131, 3.481599889927, 3.577075260694, CaCl - 7 3.680950136725, 3.756824818067, 3.835924891666, 3.894050262712, CaCl - 8 3.955299996827, 4.033275151906, 4.075049803593, 4.118550114187, CaCl - 9 4.162250323063, 4.203075247271, 4.283625084383, 4.315449671338, CaCl - A 4.350950221881, 4.407300236490, 4.452650316048, 4.499825039180, CaCl - B 4.559500303035, 4.627649624860, 4.693849892916, 4.758950005002, CaCl - C 4.904349840308, 5.026274890464, 5.152900073321, 5.274424723388, CaCl - D 5.399324730325, 5.635500149495, 5.839800094785, 5.938174882939, CaCl - E 6.000000000000, 6*0.0D+00/ CaCl - DATA K_CaCl/ 61023 - 1 6.43902958D-05, 5.02952259D-02, 1.23218950D-01, 3.10036495D-01, CaCl - 2 7.67807370D-01, 1.82288615D+00, 2.87940768D+00, 3.86998212D+00, CaCl - 3 4.44230102D+00, 4.95561181D+00, 5.77775086D+00, 6.45191933D+00, CaCl - 4 7.00773601D+00, 7.39234601D+00, 7.71956749D+00, 8.12712011D+00, CaCl - 5 8.46382288D+00, 8.67103169D+00, 8.85317724D+00, 9.15998138D+00, CaCl - 6 9.32935415D+00, 9.39878960D+00, 9.46286455D+00, 9.53005782D+00, CaCl - 7 9.61791032D+00, 9.70689025D+00, 9.83981191D+00, 9.97512449D+00, CaCl - 8 1.01572972D+01, 1.04346075D+01, 1.05926981D+01, 1.07575132D+01, CaCl - 9 1.09207679D+01, 1.10719499D+01, 1.13830025D+01, 1.15189289D+01, CaCl - A 1.16837724D+01, 1.19740905D+01, 1.22258508D+01, 1.24935445D+01, CaCl - B 1.28261631D+01, 1.31845183D+01, 1.35048287D+01, 1.37926739D+01, CaCl - C 1.43490639D+01, 1.47409422D+01, 1.50939304D+01, 1.53938072D+01, CaCl - D 1.56723299D+01, 1.61418997D+01, 1.65086801D+01, 1.66767040D+01, CaCl - E 1.67801462D+01, 6*0.0D+00/ CaCl - DATA TK_ScCl/ 61023 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, ScCl - 2 1.054399803243, 1.139724869608, 1.241074775836, 1.354950022862, ScCl - 3 1.438200022114, 1.524650090371, 1.610975157704, 1.704299911060, ScCl - 4 1.780600115691, 1.864024938310, 1.937975020515, 2.016550084248, ScCl - 5 2.170874914817, 2.362625160538, 2.763750078265, 2.959750082422, ScCl - 6 3.140200314614, 3.274274746675, 3.400874815774, 3.502374588193, ScCl - 7 3.672099702422, 3.765050323200, 3.877599595929, 3.968474930007, ScCl - 8 4.064349685539, 4.125249945134, 4.185950268257, 4.270500369611, ScCl - 9 4.301150012840, 4.338749879332, 4.373950166883, 4.409199991012, ScCl - A 4.461324826145, 4.516550080880, 4.588949924774, 4.658975024782, ScCl - B 4.745074894469, 4.834750088866, 5.006424874127, 5.230024550625, ScCl - C 5.362200137633, 5.484499744688, 5.640500266066, 5.809825396558, ScCl - D 5.924300037494, 5.970550172880, 6.000000000000, 8*0.0D+00/ ScCl - DATA K_ScCl/ 61023 - 1 2.49588081D-05, 6.14291072D-02, 1.54562576D-01, 3.88894280D-01, ScCl - 2 9.59591543D-01, 2.26114843D+00, 3.53830630D+00, 4.69644277D+00, ScCl - 3 5.39586379D+00, 6.01664321D+00, 6.54901131D+00, 7.04583768D+00, ScCl - 4 7.40383264D+00, 7.75637688D+00, 8.04178307D+00, 8.32226736D+00, ScCl - 5 8.81580304D+00, 9.33292266D+00, 1.01173370D+01, 1.03934509D+01, ScCl - 6 1.06021985D+01, 1.07331664D+01, 1.08412599D+01, 1.09213666D+01, ScCl - 7 1.10648037D+01, 1.11609009D+01, 1.12956215D+01, 1.14160013D+01, ScCl - 8 1.15551422D+01, 1.16523468D+01, 1.17606396D+01, 1.19512138D+01, ScCl - 9 1.20400325D+01, 1.21684105D+01, 1.23089568D+01, 1.24674937D+01, ScCl - A 1.27251727D+01, 1.30120165D+01, 1.33848461D+01, 1.37263242D+01, ScCl - B 1.41119783D+01, 1.44730959D+01, 1.50633279D+01, 1.56803246D+01, ScCl - C 1.59883377D+01, 1.62470474D+01, 1.65502751D+01, 1.68554461D+01, ScCl - D 1.70518256D+01, 1.71294294D+01, 1.71783969D+01, 8*0.0D+00/ ScCl - DATA TK_MnCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, MnCl - 2 1.049925174501, 1.128075067231, 1.220674806990, 1.326274847654, MnCl - 3 1.399425079883, 1.473749870379, 1.616749826301, 1.761499988018, MnCl - 4 1.911499884737, 2.052049844235, 2.182599907407, 2.368700098665, MnCl - 5 2.634600156830, 2.754124933627, 2.870600017087, 3.123725223904, MnCl - 6 3.328275226405, 3.421274877152, 3.513124943993, 3.597199895889, MnCl - 7 3.679125106508, 3.775499729095, 3.872975330036, 3.927649816611, MnCl - 8 3.980299613551, 4.048974967641, 4.126999664670, 4.170549993491, MnCl - 9 4.210324987154, 4.273574867844, 4.313324855333, 4.353299844238, MnCl - A 4.393125060228, 4.452150265439, 4.516450098101, 4.567775059708, MnCl - B 4.620549991222, 4.690974799680, 4.762049874464, 4.927349790917, MnCl - C 5.038075293012, 5.158925016292, 5.276724997810, 5.401749991555, MnCl - D 5.640100335975, 5.843274889112, 5.939499663844, 6.000000000000, MnCl - E 7*0.0D+00/ MnCl - DATA K_MnCl/ 61023 - 1 -3.63577024D-05, 5.33052431D-02, 1.31389380D-01, 3.30600525D-01, MnCl - 2 8.18220872D-01, 1.94034510D+00, 3.05798092D+00, 4.10530987D+00, MnCl - 3 4.71563127D+00, 5.25634291D+00, 6.11598287D+00, 6.80201026D+00, MnCl - 4 7.37275356D+00, 7.81281917D+00, 8.15778404D+00, 8.56303999D+00, MnCl - 5 9.00754351D+00, 9.17129263D+00, 9.31541869D+00, 9.58584127D+00, MnCl - 6 9.76857126D+00, 9.84316346D+00, 9.91352194D+00, 9.97840547D+00, MnCl - 7 1.00487825D+01, 1.01561532D+01, 1.03142806D+01, 1.04313148D+01, MnCl - 8 1.05635748D+01, 1.07608980D+01, 1.10096164D+01, 1.11567118D+01, MnCl - 9 1.12968792D+01, 1.15389356D+01, 1.17102980D+01, 1.19021800D+01, MnCl - A 1.21126779D+01, 1.24499214D+01, 1.28279548D+01, 1.31219901D+01, MnCl - B 1.34093268D+01, 1.37643010D+01, 1.40891518D+01, 1.47308138D+01, MnCl - C 1.50892352D+01, 1.54315110D+01, 1.57274088D+01, 1.60105953D+01, MnCl - D 1.64891409D+01, 1.68557002D+01, 1.70206188D+01, 1.71221585D+01, MnCl - E 7*0.0D+00/ MnCl - DATA TK_FeCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, FeCl - 2 1.049650168369, 1.127275047230, 1.219524877914, 1.325174829727, FeCl - 3 1.396675010855, 1.468550023994, 1.606175040101, 1.749499979925, FeCl - 4 1.899900079798, 2.044074886181, 2.201450118543, 2.354649593228, FeCl - 5 2.502799653451, 2.602724917426, 2.697775191388, 2.943249990467, FeCl - 6 3.124600081914, 3.292924635849, 3.547949759842, 3.702650308940, FeCl - 7 3.828350198066, 3.949149956862, 4.140600238688, 4.218274890818, FeCl - 8 4.264950328075, 4.310450330232, 4.351750096984, 4.393150065574, FeCl - 9 4.447900151687, 4.513700067810, 4.575024799954, 4.638149950481, FeCl - A 4.714750109671, 4.792674576740, 4.961974718389, 5.083150354534, FeCl - B 5.214324996173, 5.338274789913, 5.467549759694, 5.676524930504, FeCl - C 5.838874904361, 5.938824775459, 6.000000000000, 12*0.0D+00/ FeCl - DATA K_FeCl/ 61023 - 1 2.09944196D-05, 5.29780104D-02, 1.29656398D-01, 3.26221848D-01, FeCl - 2 8.08161687D-01, 1.91608161D+00, 3.02396991D+00, 4.06708174D+00, FeCl - 3 4.66191687D+00, 5.18529538D+00, 6.01882500D+00, 6.70656671D+00, FeCl - 4 7.28606158D+00, 7.74370466D+00, 8.16529413D+00, 8.52009761D+00, FeCl - 5 8.82702455D+00, 9.01890870D+00, 9.19091268D+00, 9.57816702D+00, FeCl - 6 9.79798028D+00, 9.95220072D+00, 1.01458537D+01, 1.02823598D+01, FeCl - 7 1.04304160D+01, 1.06252018D+01, 1.10757416D+01, 1.13165051D+01, FeCl - 8 1.14854577D+01, 1.16755675D+01, 1.18741004D+01, 1.20973771D+01, FeCl - 9 1.24199159D+01, 1.28231615D+01, 1.31911365D+01, 1.35485531D+01, FeCl - A 1.39464324D+01, 1.43106910D+01, 1.49794741D+01, 1.53759283D+01, FeCl - B 1.57476169D+01, 1.60571708D+01, 1.63476756D+01, 1.67677583D+01, FeCl - C 1.70651731D+01, 1.72395553D+01, 1.73437396D+01, 12*0.0D+00/ FeCl - DATA TK_CuCl/ 61023 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, CuCl - 2 1.051374946821, 1.131825156753, 1.227024934588, 1.335075051131, CuCl - 3 1.410224855127, 1.486600179085, 1.634125217457, 1.786724879049, CuCl - 4 1.942000109497, 2.067550116861, 2.184950388438, 2.536900262361, CuCl - 5 2.692275068895, 2.866625109310, 3.103999698371, 3.325024799677, CuCl - 6 3.475925229004, 3.585949884172, 3.679125106508, 3.798549881726, CuCl - 7 3.872475404981, 3.947250154547, 4.003399761716, 4.064974573387, CuCl - 8 4.119674925678, 4.198400080090, 4.265775214766, 4.304475193650, CuCl - 9 4.344050072408, 4.393525145766, 4.453975095417, 4.506824813986, CuCl - A 4.581550251780, 4.660324930430, 4.736199907715, 4.812125067166, CuCl - B 4.995925074096, 5.108324934254, 5.223900139204, 5.356624880336, CuCl - C 5.476550127974, 5.634725176108, 5.806775012678, 5.923124789947, CuCl - D 5.970075254345, 6.000000000000, 9*0.0D+00/ CuCl - DATA K_CuCl/ 61023 - 1 -4.73174541D-05, 5.75705347D-02, 1.42150678D-01, 3.58260329D-01, CuCl - 2 8.86512074D-01, 2.09723472D+00, 3.29436386D+00, 4.40396022D+00, CuCl - 3 5.04966493D+00, 5.61920326D+00, 6.52199520D+00, 7.25000615D+00, CuCl - 4 7.83879247D+00, 8.23299469D+00, 8.54971943D+00, 9.26860265D+00, CuCl - 5 9.50507685D+00, 9.73142289D+00, 9.98738936D+00, 1.01797075D+01, CuCl - 6 1.02928055D+01, 1.03733165D+01, 1.04421060D+01, 1.05217413D+01, CuCl - 7 1.05588684D+01, 1.05880697D+01, 1.06119652D+01, 1.06527524D+01, CuCl - 8 1.07134781D+01, 1.08595659D+01, 1.10531656D+01, 1.11984960D+01, CuCl - 9 1.13752674D+01, 1.16338982D+01, 1.19905511D+01, 1.23178273D+01, CuCl - A 1.27739708D+01, 1.32238278D+01, 1.36187312D+01, 1.39761589D+01, CuCl - B 1.47050614D+01, 1.50738644D+01, 1.54066779D+01, 1.57438092D+01, CuCl - C 1.60168008D+01, 1.63431569D+01, 1.66672570D+01, 1.68735761D+01, CuCl - D 1.69545845D+01, 1.70056382D+01, 9*0.0D+00/ CuCl - DATA TK_ZnCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnCl - 2 1.049375162237, 1.126725038121, 1.218050119593, 1.322050203169, ZnCl - 3 1.394474961443, 1.468849973558, 1.611150160860, 1.754025092540, ZnCl - 4 1.904525205831, 2.050125176731, 2.184475291208, 2.342824794482, ZnCl - 5 2.647749986732, 2.785424938218, 2.923874951086, 3.307849951392, ZnCl - 6 3.538600187824, 3.647025097259, 3.752949673628, 3.841549883505, ZnCl - 7 3.928274951377, 3.968149857370, 4.006474861278, 4.080124961995, ZnCl - 8 4.122575394052, 4.165074950894, 4.238300066581, 4.313774779475, ZnCl - 9 4.352100042342, 4.388725075513, 4.440999782678, 4.485399749993, ZnCl - A 4.550375138043, 4.615949975758, 4.696600028340, 4.777250087186, ZnCl - B 4.960000046736, 5.076475122594, 5.200774982082, 5.328325205941, ZnCl - C 5.466699882686, 5.616300054026, 5.795524982193, 5.919024872035, ZnCl - D 5.968449941174, 6.000000000000, 9*0.0D+00/ ZnCl - DATA K_ZnCl/ 61023 - 1 -1.36661088D-05, 5.20155666D-02, 1.26937319D-01, 3.18864676D-01, ZnCl - 2 7.89858434D-01, 1.87578076D+00, 2.95627460D+00, 3.97081984D+00, ZnCl - 3 4.56683943D+00, 5.10110702D+00, 5.94680651D+00, 6.61825489D+00, ZnCl - 4 7.18730596D+00, 7.63946896D+00, 7.99048732D+00, 8.33715146D+00, ZnCl - 5 8.84825581D+00, 9.03194894D+00, 9.19593960D+00, 9.56243727D+00, ZnCl - 6 9.72990826D+00, 9.79596030D+00, 9.85219031D+00, 9.89393979D+00, ZnCl - 7 9.93528651D+00, 9.95822218D+00, 9.98628636D+00, 1.00737683D+01, ZnCl - 8 1.01571178D+01, 1.02724159D+01, 1.05477542D+01, 1.09231918D+01, ZnCl - 9 1.11465497D+01, 1.13776098D+01, 1.17274300D+01, 1.20312953D+01, ZnCl - A 1.24669912D+01, 1.28804937D+01, 1.33435865D+01, 1.37568086D+01, ZnCl - B 1.45363883D+01, 1.49439741D+01, 1.53217484D+01, 1.56619796D+01, ZnCl - C 1.59899083D+01, 1.63086781D+01, 1.66557274D+01, 1.68790799D+01, ZnCl - D 1.69657087D+01, 1.70203023D+01, 9*0.0D+00/ ZnCl - DATA TK_GaCl/ 61023 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, GaCl - 2 1.051674896780, 1.132600172308, 1.229074988545, 1.338100105229, GaCl - 3 1.414424939103, 1.492549826504, 1.565900062332, 1.643774960375, GaCl - 4 1.796275102020, 1.944050146478, 2.086474791338, 2.248775201547, GaCl - 5 2.360499752612, 2.467099783541, 2.619999874177, 2.789225104169, GaCl - 6 2.906875126050, 3.033200152073, 3.193324974592, 3.342124801708, GaCl - 7 3.557774945333, 3.759150049270, 3.820549802429, 3.883975014969, GaCl - 8 3.951575146818, 4.010250196696, 4.050250146994, 4.090425090440, GaCl - 9 4.144875427895, 4.201325090231, 4.245500015231, 4.284624909220, GaCl - A 4.315974786096, 4.347899939213, 4.396525197422, 4.459475137972, GaCl - B 4.514600261654, 4.587599643706, 4.661575184476, 4.734899659252, GaCl - C 4.807274920605, 4.989349882234, 5.101800068409, 5.215650037122, GaCl - D 5.348600089543, 5.466424928417, 5.625674880915, 5.802474772604, GaCl - E 5.921524825431, 5.969475156777, 6.000000000000, 4*0.0D+00/ GaCl - DATA K_GaCl/ 61023 - 1 -6.80927646D-05, 5.71905418D-02, 1.42133509D-01, 3.58176934D-01, GaCl - 2 8.85860035D-01, 2.09495141D+00, 3.29746327D+00, 4.40508554D+00, GaCl - 3 5.05277379D+00, 5.62685175D+00, 6.09713345D+00, 6.53534826D+00, GaCl - 4 7.24857958D+00, 7.80137951D+00, 8.23922904D+00, 8.65030901D+00, GaCl - 5 8.89065934D+00, 9.09731029D+00, 9.37241832D+00, 9.66295941D+00, GaCl - 6 9.85501066D+00, 1.00463346D+01, 1.02604021D+01, 1.04286659D+01, GaCl - 7 1.06217254D+01, 1.07460040D+01, 1.07714381D+01, 1.07928504D+01, GaCl - 8 1.08167683D+01, 1.08493554D+01, 1.08843597D+01, 1.09335151D+01, GaCl - 9 1.10247130D+01, 1.11490984D+01, 1.12687453D+01, 1.13941391D+01, GaCl - A 1.15101699D+01, 1.16438235D+01, 1.18760595D+01, 1.22136894D+01, GaCl - B 1.25227020D+01, 1.29239707D+01, 1.33046151D+01, 1.36503107D+01, GaCl - C 1.39610585D+01, 1.46271622D+01, 1.49721984D+01, 1.52823614D+01, GaCl - D 1.56057473D+01, 1.58654263D+01, 1.61865555D+01, 1.65142351D+01, GaCl - E 1.67227414D+01, 1.68046045D+01, 1.68561736D+01, 4*0.0D+00/ GaCl - DATA TK_GeCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019374964901, GeCl - 2 1.049525165582, 1.127000042675, 1.219424894299, 1.324399919322, GeCl - 3 1.394124955644, 1.465550160536, 1.604024996543, 1.754850106148, GeCl - 4 1.896400007851, 2.229349650070, 2.342299760772, 2.464049947481, GeCl - 5 2.645275419294, 2.901875025493, 3.086499795627, 3.285875039251, GeCl - 6 3.395175430324, 3.514375200246, 3.633599926062, 3.760300173002, GeCl - 7 3.843950040674, 3.929850290988, 4.009725178916, 4.087949719828, GeCl - 8 4.131174929474, 4.174650119417, 4.234424755172, 4.282850220135, GeCl - 9 4.323175100968, 4.359974656680, 4.396425214718, 4.440849750782, GeCl - A 4.491750142602, 4.560175383414, 4.630175100476, 4.704150069073, GeCl - B 4.777625120502, 4.954450027612, 5.090500070392, 5.233324929249, GeCl - C 5.371425190196, 5.507149757999, 5.705975131676, 5.873325265294, GeCl - D 5.951275080567, 6.000000000000, 9*0.0D+00/ GeCl - DATA K_GeCl/ 61023 - 1 -5.71646058D-05, 5.16438731D-02, 1.26093407D-01, 3.17616530D-01, GeCl - 2 7.87120711D-01, 1.86760260D+00, 2.95273982D+00, 3.96715328D+00, GeCl - 3 4.53659714D+00, 5.04852478D+00, 5.87446394D+00, 6.58368322D+00, GeCl - 4 7.11934853D+00, 8.06575766D+00, 8.32834733D+00, 8.59719593D+00, GeCl - 5 8.97877435D+00, 9.46643218D+00, 9.76106982D+00, 1.00226878D+01, GeCl - 6 1.01458489D+01, 1.02684310D+01, 1.03814269D+01, 1.04912375D+01, GeCl - 7 1.05571821D+01, 1.06213935D+01, 1.06886280D+01, 1.07884864D+01, GeCl - 8 1.08723057D+01, 1.09840464D+01, 1.11859811D+01, 1.13909016D+01, GeCl - 9 1.15900657D+01, 1.17936610D+01, 1.20128420D+01, 1.22958198D+01, GeCl - A 1.26276827D+01, 1.30629890D+01, 1.34771082D+01, 1.38726661D+01, GeCl - B 1.42232279D+01, 1.49188250D+01, 1.53434205D+01, 1.57161097D+01, GeCl - C 1.60264825D+01, 1.62988358D+01, 1.66604585D+01, 1.69436710D+01, GeCl - D 1.70713430D+01, 1.71501191D+01, 9*0.0D+00/ GeCl - DATA TK_AsCl/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AsCl - 2 1.051574913460, 1.132300165872, 1.227949955666, 1.336975078923, AsCl - 3 1.412374900117, 1.489199916237, 1.561099972431, 1.635825103732, AsCl - 4 1.783899814216, 1.941300084937, 2.092199789050, 2.236700017617, AsCl - 5 2.517975038037, 2.664600028626, 2.808125021367, 2.941975002396, AsCl - 6 3.273599860404, 3.440874776824, 3.619874918851, 3.738574997470, AsCl - 7 3.875949831030, 3.991900187161, 4.052099828357, 4.112950126980, AsCl - 8 4.188624818626, 4.272575038597, 4.302124845409, 4.332925401985, AsCl - 9 4.371350165684, 4.408850050718, 4.454649983019, 4.507624731789, AsCl - A 4.580099951718, 4.655699877589, 4.733874843171, 4.811475173099, AsCl - B 4.999575069925, 5.105674680822, 5.223650085553, 5.345925118257, AsCl - C 5.478399808439, 5.624875017857, 5.797449656445, 5.919925070355, AsCl - D 5.968800014795, 6.000000000000, 9*0.0D+00/ AsCl - DATA K_AsCl/ 61023 - 1 2.84040361D-05, 5.96023105D-02, 1.47514521D-01, 3.71833532D-01, AsCl - 2 9.19923030D-01, 2.17439511D+00, 3.41464242D+00, 4.56646930D+00, AsCl - 3 5.23154577D+00, 5.81880445D+00, 6.29883647D+00, 6.73767716D+00, AsCl - 4 7.46258174D+00, 8.07461655D+00, 8.55146685D+00, 8.93190403D+00, AsCl - 5 9.50820988D+00, 9.74364086D+00, 9.94347212D+00, 1.01078521D+01, AsCl - 6 1.04401364D+01, 1.05767453D+01, 1.07190740D+01, 1.08228212D+01, AsCl - 7 1.09568730D+01, 1.10810740D+01, 1.11511460D+01, 1.12300252D+01, AsCl - 8 1.13520934D+01, 1.15540251D+01, 1.16519975D+01, 1.17726106D+01, AsCl - 9 1.19500260D+01, 1.21488630D+01, 1.24164729D+01, 1.27426371D+01, AsCl - A 1.31873361D+01, 1.36242386D+01, 1.40354299D+01, 1.44015970D+01, AsCl - B 1.51385989D+01, 1.54799569D+01, 1.58130769D+01, 1.61187576D+01, AsCl - C 1.64159093D+01, 1.67143272D+01, 1.70373057D+01, 1.72532300D+01, AsCl - D 1.73370538D+01, 1.73899682D+01, 9*0.0D+00/ AsCl - DATA TK_SeCl/ 61023 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SeCl - 2 1.050375113623, 1.129175098365, 1.222449825147, 1.329149912035, SeCl - 3 1.401075115939, 1.473774870849, 1.611925174837, 1.755375118459, SeCl - 4 1.912974928963, 2.068025032791, 2.214174973439, 2.621875280083, SeCl - 5 2.813499846602, 2.990874956850, 3.134025028971, 3.376024838335, SeCl - 6 3.636150019897, 3.844150084420, 3.931000143901, 4.016450107734, SeCl - 7 4.088949936995, 4.161725211721, 4.268375117351, 4.311775113173, SeCl - 8 4.357199999206, 4.401449932371, 4.446349972554, 4.480974764100, SeCl - 9 4.516000175596, 4.558325049137, 4.598750118289, 4.679300156028, SeCl - A 4.751949682748, 4.823675030640, 5.002899670128, 5.112200125657, SeCl - B 5.231274809518, 5.353899716651, 5.477749922411, 5.633724953998, SeCl - C 5.803249929975, 5.921949752567, 5.969600183070, 6.000000000000, SeCl - D 11*0.0D+00/ SeCl - DATA K_SeCl/ 61023 - 1 4.18005936D-05, 5.51355461D-02, 1.36005779D-01, 3.41772615D-01, SeCl - 2 8.45505598D-01, 2.00245336D+00, 3.15150222D+00, 4.22908438D+00, SeCl - 3 4.83981223D+00, 5.37917064D+00, 6.22981965D+00, 6.92826308D+00, SeCl - 4 7.54042482D+00, 8.03062351D+00, 8.41964559D+00, 9.24529589D+00, SeCl - 5 9.53980546D+00, 9.78148981D+00, 9.96272435D+00, 1.02452104D+01, SeCl - 6 1.05171906D+01, 1.07190976D+01, 1.08003254D+01, 1.08799544D+01, SeCl - 7 1.09521916D+01, 1.10423754D+01, 1.12695079D+01, 1.14209376D+01, SeCl - 8 1.16258377D+01, 1.18676500D+01, 1.21440110D+01, 1.23690496D+01, SeCl - 9 1.26001708D+01, 1.28770792D+01, 1.31340295D+01, 1.36134301D+01, SeCl - A 1.40039048D+01, 1.43513303D+01, 1.50782992D+01, 1.54432500D+01, SeCl - B 1.57906042D+01, 1.61062225D+01, 1.63921581D+01, 1.67176916D+01, SeCl - C 1.70404511D+01, 1.72527878D+01, 1.73355977D+01, 1.73878048D+01, SeCl - D 11*0.0D+00/ SeCl - DATA TK_BrCl/ 61023 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, BrCl - 2 1.051000009372, 1.130925139474, 1.225049901631, 1.332774991885, BrCl - 3 1.409899847572, 1.488575020783, 1.562325010785, 1.638774842612, BrCl - 4 1.784574827499, 1.945825185050, 2.042399563740, 2.133099824816, BrCl - 5 2.341624879173, 2.590450084319, 2.793699792276, 3.212324654799, BrCl - 6 3.348200012946, 3.413950143205, 3.480399623666, 3.594075072274, BrCl - 7 3.676224974987, 3.764525230086, 3.855049565085, 3.922974760754, BrCl - 8 4.000524909985, 4.068599930584, 4.140075329066, 4.177949873544, BrCl - 9 4.214225002309, 4.250724888963, 4.290224903635, 4.327500336488, BrCl - A 4.363999927958, 4.403175046308, 4.441999995323, 4.475125348971, BrCl - B 4.508449904769, 4.547599697065, 4.584475107388, 4.658550091291, BrCl - C 4.737425179672, 4.816599938559, 5.011974896942, 5.122000323934, BrCl - D 5.234349762784, 5.366125006855, 5.486249929883, 5.639950342357, BrCl - E 5.803049886877, 5.922024739709, 5.969625188329, 6.000000000000, BrCl - F 3*0.0D+00/ BrCl - DATA K_BrCl/ 61023 - 1 -1.12313692D-05, 5.92337059D-02, 1.46428647D-01, 3.68594938D-01, BrCl - 2 9.12294322D-01, 2.15968698D+00, 3.38817613D+00, 4.53672451D+00, BrCl - 3 5.22284928D+00, 5.82723781D+00, 6.32034217D+00, 6.76856339D+00, BrCl - 4 7.48142242D+00, 8.10714673D+00, 8.42129321D+00, 8.68352892D+00, BrCl - 5 9.18756309D+00, 9.64711231D+00, 9.94200639D+00, 1.04066822D+01, BrCl - 6 1.05303357D+01, 1.05859878D+01, 1.06379501D+01, 1.07074872D+01, BrCl - 7 1.07306398D+01, 1.07216568D+01, 1.06817664D+01, 1.06419999D+01, BrCl - 8 1.05981744D+01, 1.05699046D+01, 1.05629240D+01, 1.05766840D+01, BrCl - 9 1.06086379D+01, 1.06670794D+01, 1.07694326D+01, 1.09099754D+01, BrCl - A 1.10901123D+01, 1.13245486D+01, 1.15876702D+01, 1.18265989D+01, BrCl - B 1.20726263D+01, 1.23612634D+01, 1.26273210D+01, 1.31326046D+01, BrCl - C 1.36191488D+01, 1.40536012D+01, 1.49269777D+01, 1.53207663D+01, BrCl - D 1.56690192D+01, 1.60245421D+01, 1.63112208D+01, 1.66403305D+01, BrCl - E 1.69568646D+01, 1.71728137D+01, 1.72565127D+01, 1.73092350D+01, BrCl - F 3*0.0D+00/ BrCl - DATA TK_RbCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, RbCl - 2 1.048675146628, 1.124925007962, 1.215150140249, 1.318225127657, RbCl - 3 1.389924853900, 1.463250115882, 1.605925036605, 1.748324962871, RbCl - 4 1.890549876318, 2.049875170666, 2.231574892681, 2.439249703159, RbCl - 5 2.624525078303, 2.747950346185, 2.872200348090, 3.120925075264, RbCl - 6 3.329000095428, 3.410324900424, 3.494899912209, 3.574724847413, RbCl - 7 3.646100255488, 3.698500072752, 3.751249782406, 3.807124943448, RbCl - 8 3.847424861172, 3.884400108425, 3.943075033292, 3.988924962425, RbCl - 9 4.035399942679, 4.080925127517, 4.138049924812, 4.193774898392, RbCl - A 4.271375230395, 4.304375172757, 4.342199793906, 4.376074814499, RbCl - B 4.410324923022, 4.452100254641, 4.498975179985, 4.557149931781, RbCl - C 4.615849954524, 4.689299709794, 4.764050133179, 4.914300078601, RbCl - D 5.023724829865, 5.137674832232, 5.272425036977, 5.400074633457, RbCl - E 5.619025053940, 5.788500203039, 5.921349855433, 5.969150088415, RbCl - F 6.000000000000, 2*0.0D+00/ RbCl - DATA K_RbCl/ 61023 - 1 1.08018465D-04, 5.37790178D-02, 1.31030145D-01, 3.29735324D-01, RbCl - 2 8.16884437D-01, 1.94105529D+00, 3.06336782D+00, 4.12104075D+00, RbCl - 3 4.74164461D+00, 5.29564998D+00, 6.18549470D+00, 6.88378329D+00, RbCl - 4 7.44137597D+00, 7.93936705D+00, 8.38007409D+00, 8.75927474D+00, RbCl - 5 9.02104116D+00, 9.16926485D+00, 9.30311027D+00, 9.53168680D+00, RbCl - 6 9.68247263D+00, 9.73045130D+00, 9.77427626D+00, 9.81298445D+00, RbCl - 7 9.85233471D+00, 9.89208604D+00, 9.95168816D+00, 1.00486539D+01, RbCl - 8 1.01451466D+01, 1.02529061D+01, 1.04532797D+01, 1.06247739D+01, RbCl - 9 1.08033319D+01, 1.09778842D+01, 1.11934399D+01, 1.14021527D+01, RbCl - A 1.17084899D+01, 1.18532958D+01, 1.20354103D+01, 1.22141757D+01, RbCl - B 1.24082535D+01, 1.26575501D+01, 1.29440615D+01, 1.32953489D+01, RbCl - C 1.36338621D+01, 1.40268638D+01, 1.43900075D+01, 1.50172544D+01, RbCl - D 1.54019539D+01, 1.57519010D+01, 1.61138442D+01, 1.64173490D+01, RbCl - E 1.68755444D+01, 1.71936116D+01, 1.74280947D+01, 1.75100423D+01, RbCl - F 1.75623546D+01, 2*0.0D+00/ RbCl - DATA TK_SrCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, SrCl - 2 1.049675168927, 1.127425049714, 1.219474886106, 1.324299934730, SrCl - 3 1.396950017539, 1.470774800886, 1.614124928820, 1.759400223562, SrCl - 4 1.908274796066, 2.026474936599, 2.141350115324, 2.328975094477, SrCl - 5 2.548174809224, 2.671049901074, 2.797149716392, 3.079300059681, SrCl - 6 3.268275088608, 3.355324601850, 3.441399891659, 3.516925016791, SrCl - 7 3.588724885942, 3.696575047759, 3.809875380662, 3.880849973472, SrCl - 8 3.943000046704, 4.027475147521, 4.104499631908, 4.156525058675, SrCl - 9 4.207525455577, 4.274099778198, 4.304550209320, 4.336549783855, SrCl - A 4.373325274159, 4.408425123217, 4.454525003833, 4.506399882242, SrCl - B 4.568324967465, 4.628374781312, 4.698450066911, 4.771250236145, SrCl - C 4.917049632871, 5.023974789853, 5.143325113419, 5.268525142574, SrCl - D 5.398799818137, 5.614199910095, 5.784474936415, 5.919850053829, SrCl - E 5.968574967468, 6.000000000000, 5*0.0D+00/ SrCl - DATA K_SrCl/ 61023 - 1 8.33796448D-05, 5.04037881D-02, 1.23267481D-01, 3.10461058D-01, SrCl - 2 7.68545654D-01, 1.82385310D+00, 2.87640950D+00, 3.86430211D+00, SrCl - 3 4.44198997D+00, 4.95512127D+00, 5.78066510D+00, 6.44220999D+00, SrCl - 4 6.98792818D+00, 7.34877108D+00, 7.64941120D+00, 8.05214142D+00, SrCl - 5 8.41517742D+00, 8.58315468D+00, 8.73711375D+00, 9.03066323D+00, SrCl - 6 9.19388826D+00, 9.26123833D+00, 9.32441133D+00, 9.37984049D+00, SrCl - 7 9.43765720D+00, 9.55155281D+00, 9.73645454D+00, 9.89864523D+00, SrCl - 8 1.00710442D+01, 1.03378233D+01, 1.05921028D+01, 1.07622689D+01, SrCl - 9 1.09292093D+01, 1.11604808D+01, 1.12779099D+01, 1.14127683D+01, SrCl - A 1.15835069D+01, 1.17607148D+01, 1.20080373D+01, 1.22938583D+01, SrCl - B 1.26288761D+01, 1.29365310D+01, 1.32684580D+01, 1.35819283D+01, SrCl - C 1.41245125D+01, 1.44634202D+01, 1.47965038D+01, 1.51064506D+01, SrCl - D 1.53966583D+01, 1.58257563D+01, 1.61347200D+01, 1.63676592D+01, SrCl - E 1.64494156D+01, 1.65016498D+01, 5*0.0D+00/ SrCl - DATA TK_YCl/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, YCl - 2 1.051799875930, 1.132875179447, 1.229800009733, 1.339150137825, YCl - 3 1.413524922099, 1.489024945510, 1.635075229746, 1.789549959319, YCl - 4 1.938225022838, 2.093074862536, 2.270975288914, 2.405274780306, YCl - 5 2.534899868670, 2.691499903895, 2.855424626435, 2.994399995189, YCl - 6 3.135175200759, 3.266650063385, 3.393700178722, 3.485499760407, YCl - 7 3.574849825986, 3.653450002704, 3.751174794693, 3.863225077801, YCl - 8 3.972574860176, 4.054325160028, 4.140875191347, 4.198600045691, YCl - 9 4.274449718435, 4.303324953380, 4.334300165719, 4.371850274414, YCl - A 4.408050187187, 4.457375441289, 4.512249851392, 4.584575090123, YCl - B 4.655899919591, 4.740574893671, 4.828200218917, 4.994274996337, YCl - C 5.106449847747, 5.221450023128, 5.355474634881, 5.477200017319, YCl - D 5.634550137239, 5.801924866044, 5.921499829717, 5.969450151519, YCl - E 6.000000000000, 6*0.0D+00/ YCl - DATA K_YCl/ 61023 - 1 -1.15252832D-04, 5.93508594D-02, 1.46875036D-01, 3.69919302D-01, YCl - 2 9.14765883D-01, 2.16179685D+00, 3.40398777D+00, 4.54439096D+00, YCl - 3 5.19266516D+00, 5.76441152D+00, 6.67309192D+00, 7.42104776D+00, YCl - 4 7.99372734D+00, 8.47997886D+00, 8.93933777D+00, 9.23797586D+00, YCl - 5 9.50007444D+00, 9.78979955D+00, 1.00616898D+01, 1.02649602D+01, YCl - 6 1.04446537D+01, 1.05898054D+01, 1.07128990D+01, 1.07966799D+01, YCl - 7 1.08819708D+01, 1.09674771D+01, 1.10943522D+01, 1.12644581D+01, YCl - 8 1.14428062D+01, 1.15806153D+01, 1.17352095D+01, 1.18506458D+01, YCl - 9 1.20384417D+01, 1.21277665D+01, 1.22377646D+01, 1.23917011D+01, YCl - A 1.25594999D+01, 1.28101619D+01, 1.31029448D+01, 1.34858670D+01, YCl - B 1.38428238D+01, 1.42307977D+01, 1.45908309D+01, 1.51721950D+01, YCl - C 1.55046003D+01, 1.58069063D+01, 1.61214799D+01, 1.63805956D+01, YCl - D 1.66882405D+01, 1.69915339D+01, 1.71975439D+01, 1.72782432D+01, YCl - E 1.73291698D+01, 6*0.0D+00/ YCl - DATA TK_AgCl/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, AgCl - 2 1.050600076092, 1.129875118177, 1.223649860222, 1.330074936409, AgCl - 3 1.405050187960, 1.481800066983, 1.553274791779, 1.630325118973, AgCl - 4 1.779375201714, 1.929874822688, 2.078875115790, 2.225575290323, AgCl - 5 2.485774829201, 2.649699665283, 2.800225164386, 2.947600207670, AgCl - 6 3.315074598715, 3.464049947481, 3.618550122794, 3.743950064889, AgCl - 7 3.824149939730, 3.905624869667, 3.991300057578, 4.075174830806, AgCl - 8 4.135925079050, 4.220300207065, 4.279324852649, 4.331475249379, AgCl - 9 4.367250259122, 4.402625143286, 4.449599867895, 4.500924853626, AgCl - A 4.572475212161, 4.645700326585, 4.721425029122, 4.797424666412, AgCl - B 4.972324880886, 5.103874722493, 5.237525181242, 5.362925131341, AgCl - C 5.491775151893, 5.690699727304, 5.843174866801, 5.940649718405, AgCl - D 6.000000000000, 10*0.0D+00/ AgCl - DATA K_AgCl/ 61023 - 1 5.35767651D-05, 5.68389292D-02, 1.39527000D-01, 3.50778976D-01, AgCl - 2 8.68151964D-01, 2.05670578D+00, 3.23466247D+00, 4.32970782D+00, AgCl - 3 4.97627373D+00, 5.55053783D+00, 6.01818474D+00, 6.46129255D+00, AgCl - 4 7.17487652D+00, 7.74992859D+00, 8.21321947D+00, 8.58856100D+00, AgCl - 5 9.10080667D+00, 9.34995600D+00, 9.54519145D+00, 9.71259283D+00, AgCl - 6 1.00452603D+01, 1.01486032D+01, 1.02356876D+01, 1.02890106D+01, AgCl - 7 1.03159064D+01, 1.03432810D+01, 1.03881717D+01, 1.04786764D+01, AgCl - 8 1.05931889D+01, 1.08354640D+01, 1.10662406D+01, 1.13165217D+01, AgCl - 9 1.15137089D+01, 1.17261832D+01, 1.20265980D+01, 1.23641063D+01, AgCl - A 1.28251128D+01, 1.32657950D+01, 1.36802224D+01, 1.40540416D+01, AgCl - B 1.47749882D+01, 1.52157293D+01, 1.55980708D+01, 1.59120779D+01, AgCl - C 1.62013104D+01, 1.66010102D+01, 1.68809753D+01, 1.70515815D+01, AgCl - D 1.71529627D+01, 10*0.0D+00/ AgCl - DATA TK_CdCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, CdCl - 2 1.049375162237, 1.126725038121, 1.218000127785, 1.321925200696, CdCl - 3 1.394824967241, 1.469849805436, 1.614599853876, 1.758400197582, CdCl - 4 1.904775214940, 2.039475057662, 2.176149992605, 2.355049544646, CdCl - 5 2.625074986995, 2.776499933167, 2.922474664455, 3.297874739679, CdCl - 6 3.455049942903, 3.594275114371, 3.736875044007, 3.823750007403, CdCl - 7 3.911525179483, 3.990974987387, 4.063649811150, 4.107725024357, CdCl - 8 4.151349904367, 4.232124999453, 4.315449671338, 4.354324670430, CdCl - 9 4.390950193876, 4.444349792498, 4.490399850189, 4.556325075359, CdCl - A 4.624200122412, 4.698375078634, 4.771025273620, 4.954300051168, CdCl - B 5.086824722987, 5.218699996268, 5.344675200463, 5.473550069660, CdCl - C 5.677749817985, 5.837299653638, 5.938324858136, 6.000000000000, CdCl - D 11*0.0D+00/ CdCl - DATA K_CdCl/ 61023 - 1 -3.58863599D-05, 5.16239118D-02, 1.26014102D-01, 3.16582059D-01, CdCl - 2 7.84254768D-01, 1.86261448D+00, 2.93521609D+00, 3.94250874D+00, CdCl - 3 4.53849364D+00, 5.07345657D+00, 5.92553521D+00, 6.59359214D+00, CdCl - 4 7.14188778D+00, 7.55877866D+00, 7.91363643D+00, 8.29295588D+00, CdCl - 5 8.72859040D+00, 8.92478143D+00, 9.09167359D+00, 9.44126341D+00, CdCl - 6 9.55846673D+00, 9.64962042D+00, 9.73100743D+00, 9.77646542D+00, CdCl - 7 9.82552876D+00, 9.88595068D+00, 9.97743573D+00, 1.00628060D+01, CdCl - 8 1.01764752D+01, 1.04683278D+01, 1.08753811D+01, 1.11010510D+01, CdCl - 9 1.13316844D+01, 1.16887173D+01, 1.20033187D+01, 1.24431015D+01, CdCl - A 1.28665838D+01, 1.32875835D+01, 1.36579847D+01, 1.44352039D+01, CdCl - B 1.48884697D+01, 1.52741829D+01, 1.55971254D+01, 1.58930585D+01, CdCl - C 1.63112115D+01, 1.66080119D+01, 1.67864663D+01, 1.68925969D+01, CdCl - D 11*0.0D+00/ CdCl - DATA TK_InCl/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, InCl - 2 1.051874863420, 1.133175187234, 1.230225021900, 1.339850159556, InCl - 3 1.418425032931, 1.498499956934, 1.574399914523, 1.653125153483, InCl - 4 1.801849879351, 1.951474830107, 2.077250286430, 2.194899728366, InCl - 5 2.537900322434, 2.691699946475, 2.862825123911, 2.981949956572, InCl - 6 3.100925220149, 3.308150015264, 3.425375141393, 3.567775059708, InCl - 7 3.673599878446, 3.791049799105, 3.840375081387, 3.889650278781, InCl - 8 4.003674819882, 4.044274914015, 4.087874703540, 4.139125154788, InCl - 9 4.196500022279, 4.283000193860, 4.314649631975, 4.349475262451, InCl - A 4.394750407725, 4.461599779661, 4.517975023427, 4.591999825618, InCl - B 4.667649572103, 4.736449963216, 4.802249815104, 4.989449866016, InCl - C 5.089825119633, 5.192075023454, 5.425075180989, 5.596899956599, InCl - D 5.791999630333, 5.917349561062, 5.967799804451, 6.000000000000, InCl - E 7*0.0D+00/ InCl - DATA K_InCl/ 61023 - 1 -1.14793474D-04, 5.72592654D-02, 1.41706593D-01, 3.57353447D-01, InCl - 2 8.83937611D-01, 2.09078193D+00, 3.29167320D+00, 4.39628320D+00, InCl - 3 5.05604357D+00, 5.63622616D+00, 6.11441961D+00, 6.54879777D+00, InCl - 4 7.23305032D+00, 7.78438238D+00, 8.16715800D+00, 8.47092655D+00, InCl - 5 9.12780455D+00, 9.34647381D+00, 9.56337486D+00, 9.71014896D+00, InCl - 6 9.85910407D+00, 1.01181410D+01, 1.02542677D+01, 1.03993861D+01, InCl - 7 1.04881896D+01, 1.05629188D+01, 1.05866024D+01, 1.06074175D+01, InCl - 8 1.06671243D+01, 1.07027512D+01, 1.07545392D+01, 1.08349483D+01, InCl - 9 1.09505114D+01, 1.11855266D+01, 1.12958305D+01, 1.14351671D+01, InCl - A 1.16434291D+01, 1.19912587D+01, 1.22992371D+01, 1.26951104D+01, InCl - B 1.30723619D+01, 1.33865728D+01, 1.36619284D+01, 1.43318984D+01, InCl - C 1.46368932D+01, 1.49181731D+01, 1.54749428D+01, 1.58304551D+01, InCl - D 1.61958414D+01, 1.64155786D+01, 1.65015440D+01, 1.65557849D+01, InCl - E 7*0.0D+00/ InCl - DATA TK_SnCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019499966826, SnCl - 2 1.049850172829, 1.127950063693, 1.220274802898, 1.325499835024, SnCl - 3 1.396525007209, 1.468849973558, 1.609050109154, 1.755450120426, SnCl - 4 1.901650114972, 2.011899904634, 2.117700257421, 2.361675003933, SnCl - 5 2.559400288528, 2.734974641734, 2.889475238832, 2.976050207328, SnCl - 6 3.053700028135, 3.246975314032, 3.338099753294, 3.427574793970, SnCl - 7 3.566374862975, 3.713774907507, 3.820349759716, 3.889550256563, SnCl - 8 3.958925230225, 4.022700024195, 4.108274935620, 4.250799875402, SnCl - 9 4.293999850423, 4.340325084725, 4.394275306149, 4.449924813641, SnCl - A 4.502674623446, 4.575149826570, 4.652150092807, 4.725600286261, SnCl - B 4.797274692449, 4.979749578265, 5.093699984579, 5.214725083041, SnCl - C 5.336949722433, 5.470875106370, 5.620775058033, 5.796299851048, SnCl - D 5.919274927124, 5.968549962209, 6.000000000000, 8*0.0D+00/ SnCl - DATA K_SnCl/ 61023 - 1 -1.13947899D-05, 4.92629263D-02, 1.21005486D-01, 3.04690911D-01, SnCl - 2 7.55072825D-01, 1.79280332D+00, 2.82613989D+00, 3.79684668D+00, SnCl - 3 4.35069715D+00, 4.84540043D+00, 5.64374347D+00, 6.30492582D+00, SnCl - 4 6.83838801D+00, 7.17765916D+00, 7.46207225D+00, 7.99192453D+00, SnCl - 5 8.32154063D+00, 8.57323727D+00, 8.79249924D+00, 8.92143301D+00, SnCl - 6 9.04099491D+00, 9.34097075D+00, 9.47516790D+00, 9.59883811D+00, SnCl - 7 9.77287636D+00, 9.93161380D+00, 1.00270323D+01, 1.00810290D+01, SnCl - 8 1.01334922D+01, 1.01886479D+01, 1.02954043D+01, 1.06376182D+01, SnCl - 9 1.07978306D+01, 1.10049624D+01, 1.12900602D+01, 1.16190486D+01, SnCl - A 1.19436323D+01, 1.23810862D+01, 1.28136131D+01, 1.31878352D+01, SnCl - B 1.35174219D+01, 1.42212027D+01, 1.45832021D+01, 1.49196996D+01, SnCl - C 1.52212477D+01, 1.55185559D+01, 1.58212405D+01, 1.61472404D+01, SnCl - D 1.63627310D+01, 1.64468077D+01, 1.64998916D+01, 8*0.0D+00/ SnCl - DATA TK_SbCl/ 61023 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, SbCl - 2 1.051824871760, 1.133050183989, 1.229224992928, 1.338000102124, SbCl - 3 1.413649924460, 1.491049800354, 1.563200022595, 1.641199895772, SbCl - 4 1.796200099970, 1.952949861426, 2.091749860665, 2.225375326459, SbCl - 5 2.541199760289, 2.939224712892, 3.229849557772, 3.359699689631, SbCl - 6 3.580425018115, 3.707975363843, 3.856199805914, 3.916124781410, SbCl - 7 3.978324833352, 4.041399722389, 4.102874902154, 4.178049894497, SbCl - 8 4.250449938691, 4.285249896388, 4.320749858909, 4.360399737423, SbCl - 9 4.398949786278, 4.446349972554, 4.500749883247, 4.571650036955, SbCl - A 4.643850201171, 4.720000259172, 4.795849939806, 4.988300052528, SbCl - B 5.099400244160, 5.218925044983, 5.339650071270, 5.473049958562, SbCl - C 5.622075334012, 5.797374669137, 5.919750031793, 5.968750004278, SbCl - D 6.000000000000, 10*0.0D+00/ SbCl - DATA K_SbCl/ 61023 - 1 2.04161704D-05, 5.62582647D-02, 1.39034535D-01, 3.49998883D-01, SbCl - 2 8.65858258D-01, 2.04837720D+00, 3.21713223D+00, 4.29598738D+00, SbCl - 3 4.92377795D+00, 5.48110573D+00, 5.93551739D+00, 6.36741746D+00, SbCl - 4 7.08027220D+00, 7.65376537D+00, 8.07098268D+00, 8.40890783D+00, SbCl - 5 9.00325345D+00, 9.44468210D+00, 9.65641304D+00, 9.74014023D+00, SbCl - 6 9.89447162D+00, 1.00043800D+01, 1.01514204D+01, 1.02139109D+01, SbCl - 7 1.02798814D+01, 1.03497801D+01, 1.04261412D+01, 1.05454808D+01, SbCl - 8 1.07124229D+01, 1.08201123D+01, 1.09525637D+01, 1.11286004D+01, SbCl - 9 1.13254324D+01, 1.15924548D+01, 1.19148349D+01, 1.23316066D+01, SbCl - A 1.27305839D+01, 1.31142397D+01, 1.34581238D+01, 1.41844477D+01, SbCl - B 1.45291859D+01, 1.48555084D+01, 1.51491817D+01, 1.54421322D+01, SbCl - C 1.57406197D+01, 1.60643299D+01, 1.62778819D+01, 1.63612099D+01, SbCl - D 1.64137972D+01, 10*0.0D+00/ SbCl - DATA TK_ICl/ 61023 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, ICl - 2 1.051149984351, 1.131300146673, 1.225924916232, 1.333600013446, ICl - 3 1.411624884423, 1.491874814446, 1.567625107508, 1.646625008914, ICl - 4 1.798050144912, 1.954199896289, 2.051874874462, 2.142274974498, ICl - 5 2.391050168138, 2.601050197672, 2.797099724426, 3.189599633074, ICl - 6 3.320349772572, 3.381099931708, 3.440674733078, 3.538125266019, ICl - 7 3.623300289080, 3.714475058523, 3.804050092797, 3.872825355336, ICl - 8 3.959150191820, 4.028200035857, 4.099350253616, 4.173724919497, ICl - 9 4.214275013372, 4.256949801297, 4.299049993219, 4.340150111868, ICl - A 4.382799765149, 4.427999878278, 4.487975118085, 4.524399724715, ICl - B 4.561100237199, 4.637224859140, 4.716949816166, 4.796199879052, ICl - C 4.988450028201, 5.106974960826, 5.234399754664, 5.355199576185, ICl - D 5.479224663781, 5.684425302110, 5.846799975455, 5.941674934818, ICl - E 6.000000000000, 6*0.0D+00/ ICl - DATA K_ICl/ 61023 - 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67800167D-01, ICl - 2 9.09590390D-01, 2.15280444D+00, 3.37949275D+00, 4.51946335D+00, ICl - 3 5.20834792D+00, 5.81893638D+00, 6.31915452D+00, 6.77506724D+00, ICl - 4 7.49999880D+00, 8.09370037D+00, 8.40556920D+00, 8.66106275D+00, ICl - 5 9.22949579D+00, 9.59060484D+00, 9.86197733D+00, 1.02787231D+01, ICl - 6 1.03869426D+01, 1.04316552D+01, 1.04702237D+01, 1.05133523D+01, ICl - 7 1.05179234D+01, 1.04821393D+01, 1.04189666D+01, 1.03659352D+01, ICl - 8 1.03085299D+01, 1.02783242D+01, 1.02730962D+01, 1.03217227D+01, ICl - 9 1.03878754D+01, 1.04997128D+01, 1.06589595D+01, 1.08621008D+01, ICl - A 1.11167172D+01, 1.14219042D+01, 1.18540966D+01, 1.21184089D+01, ICl - B 1.23794136D+01, 1.28908849D+01, 1.33737076D+01, 1.37993792D+01, ICl - C 1.46395070D+01, 1.50518450D+01, 1.54306170D+01, 1.57435654D+01, ICl - D 1.60303405D+01, 1.64512594D+01, 1.67524750D+01, 1.69195680D+01, ICl - E 1.70197677D+01, 6*0.0D+00/ ICl - DATA TK_CsCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, CsCl - 2 1.048725147743, 1.125025009964, 1.215225142466, 1.318275128641, CsCl - 3 1.389849852226, 1.463100113021, 1.605150025768, 1.747149942911, CsCl - 4 1.889324844972, 2.041374736992, 2.198200098162, 2.380025122373, CsCl - 5 2.538875152934, 2.674150002489, 2.808200037118, 2.945724857065, CsCl - 6 3.085899899742, 3.275774787506, 3.358199967306, 3.438874775090, CsCl - 7 3.521600194089, 3.596150072998, 3.651599972307, 3.707775396283, CsCl - 8 3.766625061412, 3.807849955364, 3.845000270340, 3.947200144203, CsCl - 9 4.003749835745, 4.058950183322, 4.122475401342, 4.182949982608, CsCl - A 4.274049786736, 4.308375064746, 4.347724903298, 4.382349728179, CsCl - B 4.414000133665, 4.496825277815, 4.555500218937, 4.615274832433, CsCl - C 4.688824789647, 4.763825084480, 4.911800230196, 5.020250427918, CsCl - D 5.135875087396, 5.270200415168, 5.400399702939, 5.619574963439, CsCl - E 5.790724837096, 5.922074731137, 5.969450151519, 6.000000000000, CsCl - F 3*0.0D+00/ CsCl - DATA K_CsCl/ 61023 - 1 6.73942700D-05, 5.36497439D-02, 1.31207089D-01, 3.29574387D-01, CsCl - 2 8.16296518D-01, 1.93920762D+00, 3.05922830D+00, 4.11488396D+00, CsCl - 3 4.73349325D+00, 5.28624033D+00, 6.17158565D+00, 6.86767801D+00, CsCl - 4 7.42411260D+00, 7.89951807D+00, 8.28754817D+00, 8.63712311D+00, CsCl - 5 8.87841067D+00, 9.05178026D+00, 9.20324177D+00, 9.34211090D+00, CsCl - 6 9.46807362D+00, 9.61359383D+00, 9.66763813D+00, 9.71594058D+00, CsCl - 7 9.76360792D+00, 9.81151400D+00, 9.85822347D+00, 9.92605986D+00, CsCl - 8 1.00324217D+01, 1.01332343D+01, 1.02420182D+01, 1.05993017D+01, CsCl - 9 1.08103648D+01, 1.10137121D+01, 1.12405135D+01, 1.14518913D+01, CsCl - A 1.17881235D+01, 1.19321323D+01, 1.21153753D+01, 1.22934082D+01, CsCl - B 1.24680480D+01, 1.29543106D+01, 1.32996973D+01, 1.36364049D+01, CsCl - C 1.40212781D+01, 1.43781212D+01, 1.49851815D+01, 1.53613685D+01, CsCl - D 1.57119627D+01, 1.60682722D+01, 1.63740339D+01, 1.68274230D+01, CsCl - E 1.71455929D+01, 1.73756730D+01, 1.74563875D+01, 1.75078953D+01, CsCl - F 3*0.0D+00/ CsCl - DATA TK_BaCl/ 61023 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BaCl - 2 1.049675168927, 1.127525051664, 1.219274918876, 1.323850004065, BaCl - 3 1.397175023008, 1.471924831556, 1.616024811579, 1.756100137476, BaCl - 4 1.900775097399, 2.033950026382, 2.158650091521, 2.575774986837, BaCl - 5 2.782825213054, 2.995024900646, 3.108399931346, 3.231124771455, BaCl - 6 3.324649855138, 3.398274898545, 3.467574731066, 3.554525211677, BaCl - 7 3.654624796418, 3.734524739187, 3.842824794603, 3.917474564624, BaCl - 8 4.067425085895, 4.128249747680, 4.187899942135, 4.230974742943, BaCl - 9 4.274149769661, 4.322625190469, 4.362450172092, 4.401149865812, BaCl - A 4.451350092669, 4.508374889044, 4.572050121903, 4.632374704417, BaCl - B 4.704125073202, 4.777925071839, 4.929825284194, 5.037550380610, BaCl - C 5.149324722803, 5.280824902893, 5.403275019409, 5.620750052726, BaCl - D 5.789400054016, 5.921699795428, 5.969300119967, 6.000000000000, BaCl - E 7*0.0D+00/ BaCl - DATA K_BaCl/ 61023 - 1 -1.40599545D-05, 5.01973417D-02, 1.22903323D-01, 3.09692438D-01, BaCl - 2 7.66791883D-01, 1.82110860D+00, 2.86815298D+00, 3.85232127D+00, BaCl - 3 4.43437931D+00, 4.95233667D+00, 5.77860174D+00, 6.41584211D+00, BaCl - 4 6.94857511D+00, 7.35283821D+00, 7.67061539D+00, 8.42071067D+00, BaCl - 5 8.68098436D+00, 8.90605604D+00, 9.01236869D+00, 9.11936164D+00, BaCl - 6 9.20157367D+00, 9.27502113D+00, 9.35925684D+00, 9.49347474D+00, BaCl - 7 9.68389613D+00, 9.85244234D+00, 1.00978959D+01, 1.02841542D+01, BaCl - 8 1.06981876D+01, 1.08707795D+01, 1.10414139D+01, 1.11700605D+01, BaCl - 9 1.13104321D+01, 1.14908549D+01, 1.16619471D+01, 1.18474899D+01, BaCl - A 1.21087367D+01, 1.24172491D+01, 1.27565487D+01, 1.30612491D+01, BaCl - B 1.33964562D+01, 1.37098499D+01, 1.42661824D+01, 1.46017586D+01, BaCl - C 1.49101858D+01, 1.52330109D+01, 1.55040571D+01, 1.59360505D+01, BaCl - D 1.62414392D+01, 1.64689052D+01, 1.65487654D+01, 1.65997997D+01, BaCl - E 7*0.0D+00/ BaCl - DATA TK_YbCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, YbCl - 2 1.048850150530, 1.125325014933, 1.215950163895, 1.319225147350, YbCl - 3 1.390999884834, 1.463750125418, 1.605100025068, 1.746749933784, YbCl - 4 1.894374964651, 2.012599823488, 2.127774615624, 2.318999868541, YbCl - 5 2.524224749789, 2.656174974963, 2.791699682514, 2.952450340759, YbCl - 6 3.113525022866, 3.349550295092, 3.471225046812, 3.556899990100, YbCl - 7 3.640950175427, 3.698475077170, 3.760900070646, 3.818199984647, YbCl - 8 3.855874737854, 3.891475106856, 3.989824807030, 4.035725010541, YbCl - 9 4.081925334420, 4.139125154788, 4.194399798892, 4.272525047134, YbCl - A 4.305100286489, 4.339975130018, 4.377049658355, 4.410524965163, YbCl - B 4.453675145371, 4.502299620895, 4.559200238210, 4.615699922674, YbCl - C 4.688699810661, 4.762699840985, 4.914200095250, 5.024049777849, YbCl - D 5.137324826301, 5.274699680411, 5.398124931039, 5.584075190847, YbCl - E 5.782625238953, 5.912475373062, 5.965875008257, 6.000000000000, YbCl - F 3*0.0D+00/ YbCl - DATA K_YbCl/ 61023 - 1 2.73581213D-05, 4.96284541D-02, 1.21427467D-01, 3.05874125D-01, YbCl - 2 7.57727975D-01, 1.80065486D+00, 2.84452841D+00, 3.82754810D+00, YbCl - 3 4.40511461D+00, 4.91753523D+00, 5.74393394D+00, 6.40068204D+00, YbCl - 4 6.95243142D+00, 7.31989294D+00, 7.62612771D+00, 8.04109950D+00, YbCl - 5 8.38532795D+00, 8.56769371D+00, 8.73307298D+00, 8.90705964D+00, YbCl - 6 9.06063029D+00, 9.25110098D+00, 9.33385352D+00, 9.38695836D+00, YbCl - 7 9.44047401D+00, 9.48605347D+00, 9.55718962D+00, 9.65594813D+00, YbCl - 8 9.74272902D+00, 9.84057148D+00, 1.01687574D+01, 1.03358259D+01, YbCl - 9 1.05046452D+01, 1.07106595D+01, 1.09078898D+01, 1.12011378D+01, YbCl - A 1.13372124D+01, 1.14966315D+01, 1.16828607D+01, 1.18641829D+01, YbCl - B 1.21104675D+01, 1.23945528D+01, 1.27220785D+01, 1.30322890D+01, YbCl - C 1.34039514D+01, 1.37457913D+01, 1.43469985D+01, 1.47147930D+01, YbCl - D 1.50477076D+01, 1.54027876D+01, 1.56873343D+01, 1.60718635D+01, YbCl - E 1.64423451D+01, 1.66695547D+01, 1.67604273D+01, 1.68178383D+01, YbCl - F 3*0.0D+00/ YbCl - DATA TK_AuCl/ 61023 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AuCl - 2 1.051549917630, 1.132275165392, 1.227974956396, 1.336375070146, AuCl - 3 1.411599883900, 1.488400050055, 1.636674960915, 1.788674933339, AuCl - 4 1.941375087568, 2.058575125634, 2.174525077374, 2.349525284211, AuCl - 5 2.539600026895, 2.671499823577, 2.809750362625, 3.085424982166, AuCl - 6 3.188349849403, 3.296749786015, 3.447775171726, 3.574374907410, AuCl - 7 3.698750028578, 3.816449885257, 3.892799997093, 3.979074707510, AuCl - 8 4.054300154540, 4.129775079404, 4.202925272312, 4.263149941839, AuCl - 9 4.306999966346, 4.352399995506, 4.401074849172, 4.454774962205, AuCl - A 4.521050282146, 4.564724636179, 4.606524874311, 4.690549709204, AuCl - B 4.765750214123, 4.833050384545, 5.003549803226, 5.114099922513, AuCl - C 5.232099980387, 5.354349641725, 5.476150196070, 5.633824976209, AuCl - D 5.806125120489, 5.922824726743, 5.969975261950, 6.000000000000, AuCl - E 7*0.0D+00/ AuCl - DATA K_AuCl/ 61023 - 1 -3.11331405D-05, 5.60813730D-02, 1.38889410D-01, 3.50205155D-01, AuCl - 2 8.66258768D-01, 2.04921736D+00, 3.22081658D+00, 4.30456865D+00, AuCl - 3 4.93413884D+00, 5.49221050D+00, 6.37681840D+00, 7.08530397D+00, AuCl - 4 7.65352079D+00, 8.01730953D+00, 8.32793955D+00, 8.71947121D+00, AuCl - 5 9.05992682D+00, 9.25743440D+00, 9.43946489D+00, 9.74415188D+00, AuCl - 6 9.84118418D+00, 9.93575413D+00, 1.00617997D+01, 1.01728784D+01, AuCl - 7 1.02921836D+01, 1.04079239D+01, 1.04795733D+01, 1.05574257D+01, AuCl - 8 1.06292075D+01, 1.07179986D+01, 1.08391782D+01, 1.09839745D+01, AuCl - 9 1.11260639D+01, 1.13114472D+01, 1.15513672D+01, 1.18516918D+01, AuCl - A 1.22438687D+01, 1.25009700D+01, 1.27398945D+01, 1.31897600D+01, AuCl - B 1.35541771D+01, 1.38505565D+01, 1.44927821D+01, 1.48419925D+01, AuCl - C 1.51705355D+01, 1.54735682D+01, 1.57465803D+01, 1.60682414D+01, AuCl - D 1.63905256D+01, 1.65965013D+01, 1.66775536D+01, 1.67286069D+01, AuCl - E 7*0.0D+00/ AuCl - DATA TK_HgCl/ 61023 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, HgCl - 2 1.048650146070, 1.124875006903, 1.214350129256, 1.317025104705, HgCl - 3 1.389599846646, 1.464050131140, 1.608975106709, 1.751050020869, HgCl - 4 1.894074958012, 2.037875326640, 2.180300256222, 2.471625003108, HgCl - 5 2.632049779059, 2.801149999423, 2.994874916148, 3.184125239025, HgCl - 6 3.326325097358, 3.438524834095, 3.544274912302, 3.778799947156, HgCl - 7 3.870149923993, 3.958700268630, 4.032900215547, 4.102724927099, HgCl - 8 4.146325230530, 4.189999584387, 4.231449848893, 4.295799931007, HgCl - 9 4.338324792360, 4.378724848863, 4.462674665179, 4.533175162015, HgCl - A 4.606199801637, 4.682374904746, 4.757349727292, 4.952325297123, HgCl - B 5.082975384926, 5.219225109936, 5.346125085097, 5.475750264166, HgCl - C 5.680600210104, 5.838549837455, 5.938824775459, 6.000000000000, HgCl - D 11*0.0D+00/ HgCl - DATA K_HgCl/ 61023 - 1 6.04350032D-06, 4.97149610D-02, 1.21267520D-01, 3.05338207D-01, HgCl - 2 7.56391102D-01, 1.79881049D+00, 2.83366606D+00, 3.81654195D+00, HgCl - 3 4.40367423D+00, 4.92960466D+00, 5.77552556D+00, 6.43110993D+00, HgCl - 4 6.96477292D+00, 7.40492853D+00, 7.76475938D+00, 8.31862376D+00, HgCl - 5 8.54915061D+00, 8.75625197D+00, 8.96051227D+00, 9.13071043D+00, HgCl - 6 9.23995924D+00, 9.31422774D+00, 9.37437009D+00, 9.48518564D+00, HgCl - 7 9.52746505D+00, 9.57294167D+00, 9.62341304D+00, 9.70536254D+00, HgCl - 8 9.79299996D+00, 9.92251537D+00, 1.00882684D+01, 1.04216369D+01, HgCl - 9 1.06845635D+01, 1.09589429D+01, 1.15711737D+01, 1.20840791D+01, HgCl - A 1.25805545D+01, 1.30485049D+01, 1.34591694D+01, 1.43314794D+01, HgCl - B 1.47950431D+01, 1.52051898D+01, 1.55372405D+01, 1.58395467D+01, HgCl - C 1.62635775D+01, 1.65596205D+01, 1.67378340D+01, 1.68436642D+01, HgCl - D 11*0.0D+00/ HgCl - DATA TK_TlCl/ 61023 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, TlCl - 2 1.050625071922, 1.129975121007, 1.223874866984, 1.330399942881, TlCl - 3 1.405150171278, 1.481725064791, 1.553049789687, 1.629650105091, TlCl - 4 1.775300098652, 1.925475104532, 2.068175006242, 2.216524894789, TlCl - 5 2.441474891127, 2.612350167937, 2.721974948172, 2.832425438360, TlCl - 6 3.073225100491, 3.259075025937, 3.388975127283, 3.510675113226, TlCl - 7 3.718699978198, 3.792524557338, 3.870174929165, 3.927099849025, TlCl - 8 4.033175168877, 4.094900230345, 4.144650378983, 4.191274848049, TlCl - 9 4.237675167204, 4.303124911594, 4.347074927586, 4.390250314592, TlCl - A 4.457275419540, 4.512824879350, 4.572675187871, 4.629825094216, TlCl - B 4.708575278376, 4.788875155007, 4.978149858097, 5.179625229803, TlCl - C 5.305050303151, 5.428149889951, 5.639700286884, 5.802924859941, TlCl - D 5.926374957967, 5.971150069976, 6.000000000000, 8*0.0D+00/ TlCl - DATA K_TlCl/ 61023 - 1 -3.86779477D-05, 5.64011453D-02, 1.38586452D-01, 3.48987071D-01, TlCl - 2 8.63205802D-01, 2.04562776D+00, 3.21787989D+00, 4.30715491D+00, TlCl - 3 4.94798265D+00, 5.51787984D+00, 5.98227485D+00, 6.42093972D+00, TlCl - 4 7.11723551D+00, 7.69030264D+00, 8.13189774D+00, 8.50636401D+00, TlCl - 5 8.94553435D+00, 9.20420775D+00, 9.34702837D+00, 9.47724850D+00, TlCl - 6 9.72258624D+00, 9.88126799D+00, 9.98208697D+00, 1.00754429D+01, TlCl - 7 1.02377525D+01, 1.02934475D+01, 1.03523094D+01, 1.04005783D+01, TlCl - 8 1.05284979D+01, 1.06418018D+01, 1.07582059D+01, 1.08878486D+01, TlCl - 9 1.10379411D+01, 1.12936734D+01, 1.15005621D+01, 1.17315982D+01, TlCl - A 1.21293350D+01, 1.24727395D+01, 1.28362243D+01, 1.31665370D+01, TlCl - B 1.35874107D+01, 1.39744348D+01, 1.47376379D+01, 1.53729606D+01, TlCl - C 1.57031421D+01, 1.59921609D+01, 1.64313960D+01, 1.67365102D+01, TlCl - D 1.69541639D+01, 1.70309712D+01, 1.70799465D+01, 8*0.0D+00/ TlCl - DATA TK_PbCl/ 61023 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, PbCl - 2 1.050125155323, 1.128625082798, 1.221374814150, 1.327099861100, PbCl - 3 1.399825090059, 1.473924873667, 1.618049852210, 1.764724863952, PbCl - 4 1.912774925376, 2.027350129580, 2.135550143604, 2.345900104382, PbCl - 5 2.576250088214, 2.721899960826, 2.857675054506, 3.027950087532, PbCl - 6 3.172174721734, 3.319299810247, 3.420500008308, 3.511599962509, PbCl - 7 3.588774896679, 3.655874911074, 3.737775128123, 3.816699936669, PbCl - 8 3.919975095754, 4.015775214233, 4.092774784066, 4.189524665306, PbCl - 9 4.300650098703, 4.342124805538, 4.385650112444, 4.444999683879, PbCl - A 4.512249851392, 4.569299803943, 4.627449600248, 4.702050248568, PbCl - B 4.776850001438, 4.953650153243, 5.077850278867, 5.210025053034, PbCl - C 5.340425071719, 5.474125197423, 5.681125119891, 5.843900028555, PbCl - D 5.940624713126, 6.000000000000, 9*0.0D+00/ PbCl - DATA K_PbCl/ 61023 - 1 -2.91951417D-05, 4.94915984D-02, 1.21405568D-01, 3.05664722D-01, PbCl - 2 7.56732919D-01, 1.79570509D+00, 2.82899381D+00, 3.79908811D+00, PbCl - 3 4.36212783D+00, 4.86389205D+00, 5.67302424D+00, 6.32463040D+00, PbCl - 4 6.85529369D+00, 7.19914793D+00, 7.47990388D+00, 7.92417766D+00, PbCl - 5 8.29321516D+00, 8.48411676D+00, 8.64194084D+00, 8.81792264D+00, PbCl - 6 8.95052745D+00, 9.07581148D+00, 9.16405229D+00, 9.25267894D+00, PbCl - 7 9.33814661D+00, 9.42019833D+00, 9.52720780D+00, 9.63351178D+00, PbCl - 8 9.77504483D+00, 9.91917481D+00, 1.00616899D+01, 1.03003898D+01, PbCl - 9 1.06943332D+01, 1.08859602D+01, 1.11142634D+01, 1.14582597D+01, PbCl - A 1.18639865D+01, 1.21992003D+01, 1.25209229D+01, 1.28981843D+01, PbCl - B 1.32366380D+01, 1.39022893D+01, 1.42835531D+01, 1.46340957D+01, PbCl - C 1.49393054D+01, 1.52219387D+01, 1.56179394D+01, 1.59055337D+01, PbCl - D 1.60696191D+01, 1.61683963D+01, 9*0.0D+00/ PbCl - DATA TK_AlSe/ 61023 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, AlSe - 2 1.054399803243, 1.139599866343, 1.238375029123, 1.350424925369, AlSe - 3 1.444500166942, 1.538024902299, 1.638824843409, 1.735575150726, AlSe - 4 1.816200097227, 1.897350027780, 2.049750143010, 2.301175002044, AlSe - 5 2.506974776183, 2.688049911472, 2.912850314847, 3.060775303446, AlSe - 6 3.230399616953, 3.513149949118, 3.687350029510, 3.773024936438, AlSe - 7 3.858599896135, 3.943324988585, 4.022100124453, 4.073100130266, AlSe - 8 4.124025149584, 4.256324909032, 4.340125115746, 4.430350249025, AlSe - 9 4.501624735145, 4.575574917064, 4.662275326741, 4.750074989977, AlSe - A 4.928374959910, 5.049650128175, 5.185100393774, 5.318599925729, AlSe - B 5.454475019374, 5.670050063572, 5.837399637468, 5.938099895341, AlSe - C 6.000000000000, 14*0.0D+00/ AlSe - DATA K_AlSe/ 61023 - 1 -1.40846548D-05, 5.55449154D-02, 1.39404816D-01, 3.51496593D-01, AlSe - 2 8.68650009D-01, 2.04712339D+00, 3.18146564D+00, 4.22821383D+00, AlSe - 3 4.95233396D+00, 5.56344671D+00, 6.12866114D+00, 6.60224318D+00, AlSe - 4 6.95712700D+00, 7.28454488D+00, 7.83127695D+00, 8.56423397D+00, AlSe - 5 9.02377992D+00, 9.33943003D+00, 9.64756581D+00, 9.81984559D+00, AlSe - 6 1.00006662D+01, 1.02702226D+01, 1.04177123D+01, 1.04852226D+01, AlSe - 7 1.05527170D+01, 1.06320122D+01, 1.07402878D+01, 1.08410391D+01, AlSe - 8 1.09712213D+01, 1.14461323D+01, 1.18327472D+01, 1.22886711D+01, AlSe - 9 1.26499594D+01, 1.30075643D+01, 1.33939954D+01, 1.37467800D+01, AlSe - A 1.43567053D+01, 1.47061008D+01, 1.50497345D+01, 1.53521014D+01, AlSe - B 1.56324194D+01, 1.60375104D+01, 1.63292820D+01, 1.64982878D+01, AlSe - C 1.66002822D+01, 14*0.0D+00/ AlSe - DATA TK_SiSe/ 61023 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, SiSe - 2 1.053349778886, 1.136200031515, 1.242049797725, 1.363649997730, SiSe - 3 1.443650145088, 1.526550134962, 1.610375146883, 1.695525197316, SiSe - 4 1.818125149739, 1.925550092438, 2.045175054659, 2.146200243897, SiSe - 5 2.445224723334, 2.583125344922, 2.719150099571, 2.869824920612, SiSe - 6 3.024674680264, 3.164999948763, 3.352999881956, 3.481999978680, SiSe - 7 3.603724758046, 3.708200327348, 3.817600084540, 3.897175082922, SiSe - 8 3.938699817618, 3.982250011650, 4.047899734379, 4.136574966838, SiSe - 9 4.197075144527, 4.259950204444, 4.313424838475, 4.371875279851, SiSe - A 4.432349906493, 4.508449904769, 4.587399638640, 4.678700027382, SiSe - B 4.770450369386, 4.965550051773, 5.082100380155, 5.210424979790, SiSe - C 5.336824743139, 5.467574764715, 5.678424966550, 5.840800001636, SiSe - D 5.939524659710, 6.000000000000, 9*0.0D+00/ SiSe - DATA K_SiSe/ 61023 - 1 9.68226827D-05, 5.73734017D-02, 1.43419475D-01, 3.61235686D-01, SiSe - 2 8.92568823D-01, 2.09664291D+00, 3.36818678D+00, 4.54185878D+00, SiSe - 3 5.18645229D+00, 5.77281770D+00, 6.29874656D+00, 6.77766926D+00, SiSe - 4 7.38908332D+00, 7.86399514D+00, 8.33867473D+00, 8.70084319D+00, SiSe - 5 9.58274833D+00, 9.89850026D+00, 1.01603070D+01, 1.04036879D+01, SiSe - 6 1.06176525D+01, 1.07909079D+01, 1.10029835D+01, 1.11401608D+01, SiSe - 7 1.12660679D+01, 1.13699924D+01, 1.14668026D+01, 1.15217449D+01, SiSe - 8 1.15440856D+01, 1.15642524D+01, 1.15970955D+01, 1.16869287D+01, SiSe - 9 1.18112312D+01, 1.20076613D+01, 1.22226331D+01, 1.24929713D+01, SiSe - A 1.27926670D+01, 1.31727162D+01, 1.35493122D+01, 1.39492389D+01, SiSe - B 1.43102475D+01, 1.49587308D+01, 1.52847075D+01, 1.56039685D+01, SiSe - C 1.58870949D+01, 1.61552041D+01, 1.65499914D+01, 1.68324828D+01, SiSe - D 1.69979448D+01, 1.70974827D+01, 9*0.0D+00/ SiSe - DATA TK_GeSe/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, GeSe - 2 1.050775046902, 1.130200125555, 1.225349906637, 1.333024998419, GeSe - 3 1.404600187987, 1.477199942995, 1.617724845900, 1.770799994915, GeSe - 4 1.913749942866, 2.250774875390, 2.369649944674, 2.498525229911, GeSe - 5 2.697300194340, 2.941149830304, 3.128649826805, 3.327650339317, GeSe - 6 3.550775068830, 3.659025007658, 3.771725158791, 3.850825230429, GeSe - 7 3.932574891778, 4.007224739825, 4.079500016298, 4.119399971758, GeSe - 8 4.164000128393, 4.208450300978, 4.253624824242, 4.344775224440, GeSe - 9 4.417274592967, 4.497075332077, 4.579599994372, 4.671799780485, GeSe - A 4.765000338797, 4.949399911499, 5.069524773132, 5.203175248972, GeSe - B 5.329200059017, 5.459700102656, 5.673224810390, 5.842274753980, GeSe - C 5.939899597702, 6.000000000000, 13*0.0D+00/ GeSe - DATA K_GeSe/ 61023 - 1 2.39417172D-05, 5.62148968D-02, 1.38478229D-01, 3.48371403D-01, GeSe - 2 8.61892873D-01, 2.03985716D+00, 3.22070798D+00, 4.31287288D+00, GeSe - 3 4.92279530D+00, 5.46349728D+00, 6.33031459D+00, 7.06996316D+00, GeSe - 4 7.62264504D+00, 8.59465856D+00, 8.87438604D+00, 9.16267942D+00, GeSe - 5 9.58864193D+00, 1.00748930D+01, 1.04096826D+01, 1.07212767D+01, GeSe - 6 1.10234250D+01, 1.11557698D+01, 1.12823537D+01, 1.13619979D+01, GeSe - 7 1.14363362D+01, 1.15055911D+01, 1.15971139D+01, 1.16709402D+01, GeSe - 8 1.17817676D+01, 1.19252831D+01, 1.21035790D+01, 1.25398536D+01, GeSe - 9 1.29261398D+01, 1.33539304D+01, 1.37738729D+01, 1.42024712D+01, GeSe - A 1.45902848D+01, 1.52396511D+01, 1.55948079D+01, 1.59422240D+01, GeSe - B 1.62342144D+01, 1.65090594D+01, 1.69161846D+01, 1.72133037D+01, GeSe - C 1.73780105D+01, 1.74774884D+01, 13*0.0D+00/ GeSe - DATA TK_KBr/ 61023 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, KBr - 2 1.048500142726, 1.124449997905, 1.214125126986, 1.316800100597, KBr - 3 1.387074871326, 1.458975006197, 1.599299875613, 1.743449860031, KBr - 4 1.887449804763, 2.020650351029, 2.162750348854, 2.297799730495, KBr - 5 2.433200026628, 2.595425202016, 2.751199795097, 2.933075017266, KBr - 6 3.103774735781, 3.235549767337, 3.375374949406, 3.484999657098, KBr - 7 3.566174819801, 3.650424714877, 3.712574648623, 3.768775196458, KBr - 8 3.817275054918, 3.857875016103, 3.895625354910, 3.986700029356, KBr - 9 4.029174873097, 4.073000148032, 4.120900063991, 4.163550202700, KBr - A 4.252174626765, 4.288450208359, 4.326175054262, 4.369000049181, KBr - B 4.423399843783, 4.472899931197, 4.542849605668, 4.616625119083, KBr - C 4.681750010369, 4.745124905213, 4.887524811981, 4.995574999157, KBr - D 5.107675044281, 5.231274809518, 5.358624877245, 5.562375018474, KBr - E 5.757374722236, 5.904499818545, 5.962874696662, 6.000000000000, KBr - F 3*0.0D+00/ KBr - DATA K_KBr/ 61023 - 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.28260841D-01, KBr - 2 8.13732150D-01, 1.93385820D+00, 3.05064720D+00, 4.10641287D+00, KBr - 3 4.71695720D+00, 5.26359751D+00, 6.14677097D+00, 6.85966243D+00, KBr - 4 7.42607003D+00, 7.84960802D+00, 8.21619182D+00, 8.49839417D+00, KBr - 5 8.72942722D+00, 8.95286408D+00, 9.12581532D+00, 9.29004672D+00, KBr - 6 9.41836919D+00, 9.50608872D+00, 9.59042093D+00, 9.64992312D+00, KBr - 7 9.69180957D+00, 9.73995327D+00, 9.78862063D+00, 9.85522537D+00, KBr - 8 9.94078704D+00, 1.00374257D+01, 1.01478998D+01, 1.04746547D+01, KBr - 9 1.06420102D+01, 1.08171239D+01, 1.10088205D+01, 1.11807334D+01, KBr - A 1.15606941D+01, 1.17347923D+01, 1.19312945D+01, 1.21722627D+01, KBr - B 1.24967959D+01, 1.27976438D+01, 1.32123973D+01, 1.36217983D+01, KBr - C 1.39544887D+01, 1.42526257D+01, 1.48412298D+01, 1.52265419D+01, KBr - D 1.55830496D+01, 1.59354931D+01, 1.62627349D+01, 1.67273183D+01, KBr - E 1.71214049D+01, 1.73953588D+01, 1.74997887D+01, 1.75651374D+01, KBr - F 3*0.0D+00/ KBr - DATA TK_SiTe/ 61023 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, SiTe - 2 1.052424771679, 1.133850204757, 1.237900110214, 1.356975079256, SiTe - 3 1.435424945991, 1.511674959826, 1.602374950974, 1.686299956600, SiTe - 4 1.806324875451, 1.911199874025, 2.027850101630, 2.127124622907, SiTe - 5 2.384575133240, 2.540724838295, 2.688024915664, 2.985374733277, SiTe - 6 3.202375328646, 3.336249834484, 3.475950224833, 3.632174756330, SiTe - 7 3.760900070646, 3.847849921456, 3.930225282960, 4.007899782236, SiTe - 8 4.085549953675, 4.124325099004, 4.165024959142, 4.207625438864, SiTe - 9 4.246825298984, 4.328950097644, 4.405474830250, 4.488375048053, SiTe - A 4.569049845872, 4.658325126501, 4.749850027061, 4.934275273539, SiTe - B 5.055225275746, 5.187749968236, 5.315649710809, 5.448150124743, SiTe - C 5.666274737077, 5.837999724230, 5.938224874671, 6.000000000000, SiTe - D 11*0.0D+00/ SiTe - DATA K_SiTe/ 61023 - 1 2.40415347D-05, 5.41815269D-02, 1.35150774D-01, 3.40741385D-01, SiTe - 2 8.43147781D-01, 1.98421111D+00, 3.19438367D+00, 4.31286248D+00, SiTe - 3 4.93077230D+00, 5.46158494D+00, 6.02205454D+00, 6.48574489D+00, SiTe - 4 7.07614674D+00, 7.53557372D+00, 7.99607874D+00, 8.35101164D+00, SiTe - 5 9.12217842D+00, 9.48863586D+00, 9.77171891D+00, 1.01980230D+01, SiTe - 6 1.04281126D+01, 1.05559540D+01, 1.06908126D+01, 1.08514426D+01, SiTe - 7 1.09902507D+01, 1.10828575D+01, 1.11670783D+01, 1.12487917D+01, SiTe - 8 1.13558853D+01, 1.14318224D+01, 1.15355190D+01, 1.16739276D+01, SiTe - 9 1.18276869D+01, 1.22132117D+01, 1.26122578D+01, 1.30454241D+01, SiTe - A 1.34434052D+01, 1.38452011D+01, 1.42137110D+01, 1.48404369D+01, SiTe - B 1.51851659D+01, 1.55184828D+01, 1.58068604D+01, 1.60798948D+01, SiTe - C 1.64894414D+01, 1.67883081D+01, 1.69561958D+01, 1.70578249D+01, SiTe - D 11*0.0D+00/ SiTe - DATA TK_GeTe/ 61023 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GeTe - 2 1.050825038562, 1.130375128914, 1.225474908723, 1.333100000379, GeTe - 3 1.405100179619, 1.478624978801, 1.622899945125, 1.776925135160, GeTe - 4 1.916774993157, 2.117250236711, 2.274849648945, 2.373525246549, GeTe - 5 2.474800325855, 2.612625179242, 2.729824585961, 2.949074963597, GeTe - 6 3.117000189395, 3.290699853796, 3.403974915097, 3.522075116115, GeTe - 7 3.656199978114, 3.767049990771, 3.847324878045, 3.924125003956, GeTe - 8 3.998175306494, 4.070274770239, 4.110249711926, 4.151374909522, GeTe - 9 4.194924715312, 4.234274780725, 4.317975041285, 4.397575016242, GeTe - A 4.482875025785, 4.565924780383, 4.658025173449, 4.752424604917, GeTe - B 4.942225056980, 5.060450352736, 5.195649841565, 5.323175120815, GeTe - C 5.455450023231, 5.670774942459, 5.841674854721, 5.939624643175, GeTe - D 6.000000000000, 10*0.0D+00/ GeTe - DATA K_GeTe/ 61023 - 1 -1.03150888D-04, 5.58199264D-02, 1.37691385D-01, 3.47013376D-01, GeTe - 2 8.58476575D-01, 2.03250632D+00, 3.20697702D+00, 4.29357698D+00, GeTe - 3 4.90416280D+00, 5.44852691D+00, 6.33004580D+00, 7.06488382D+00, GeTe - 4 7.59926636D+00, 8.20868413D+00, 8.59884617D+00, 8.82002606D+00, GeTe - 5 9.03724222D+00, 9.32334589D+00, 9.55864033D+00, 9.96736023D+00, GeTe - 6 1.02396658D+01, 1.04842617D+01, 1.06304805D+01, 1.07778252D+01, GeTe - 7 1.09416971D+01, 1.10710616D+01, 1.11567010D+01, 1.12304705D+01, GeTe - 8 1.13009141D+01, 1.13915122D+01, 1.14647676D+01, 1.15657500D+01, GeTe - 9 1.17048994D+01, 1.18583918D+01, 1.22527588D+01, 1.26733647D+01, GeTe - A 1.31280034D+01, 1.35479325D+01, 1.39744372D+01, 1.43667432D+01, GeTe - B 1.50339605D+01, 1.53829730D+01, 1.57343837D+01, 1.60296637D+01, GeTe - C 1.63079146D+01, 1.67178655D+01, 1.70177876D+01, 1.71828162D+01, GeTe - D 1.72826290D+01, 10*0.0D+00/ GeTe - DATA TK_KI/ 61023 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, KI - 2 1.048475142168, 1.124424997376, 1.214075126481, 1.316800100597, KI - 3 1.387774805910, 1.460675046566, 1.601099918946, 1.745049894993, KI - 4 1.889349845644, 2.028549979566, 2.181400071580, 2.331250198624, KI - 5 2.492425294339, 2.644900446245, 2.807174942420, 2.954325040872, KI - 6 3.111249922226, 3.316049799870, 3.402350133060, 3.488350031877, KI - 7 3.570199729925, 3.651775010648, 3.714400042343, 3.768475130462, KI - 8 3.815924777291, 3.856824936800, 3.895800324202, 3.970525181178, KI - 9 4.006149913908, 4.043124662888, 4.082725416831, 4.117625269184, KI - A 4.191749946276, 4.224600289426, 4.258950001197, 4.310425334327, KI - B 4.356199797736, 4.401850021116, 4.464024955622, 4.531675100437, KI - C 4.609174804143, 4.688449852688, 4.843900031707, 4.955099962529, KI - D 5.072600213063, 5.198425077770, 5.335974883936, 5.535724992267, KI - E 5.731874933401, 5.895425376804, 5.959175185084, 6.000000000000, KI - F 3*0.0D+00/ KI - DATA K_KI/ 61023 - 1 1.33741914D-05, 5.33825563D-02, 1.29767567D-01, 3.26525017D-01, KI - 2 8.09046515D-01, 1.92340665D+00, 3.03428402D+00, 4.08539466D+00, KI - 3 4.69866417D+00, 5.24910100D+00, 6.12600893D+00, 6.83161572D+00, KI - 4 7.39188416D+00, 7.82391467D+00, 8.20128421D+00, 8.49368026D+00, KI - 5 8.74263892D+00, 8.93115035D+00, 9.09461099D+00, 9.21788502D+00, KI - 6 9.32899590D+00, 9.44787122D+00, 9.49005910D+00, 9.52843797D+00, KI - 7 9.56403401D+00, 9.60536157D+00, 9.65135561D+00, 9.71322454D+00, KI - 8 9.79452579D+00, 9.88978199D+00, 1.00024775D+01, 1.02650655D+01, KI - 9 1.04034518D+01, 1.05515378D+01, 1.07135393D+01, 1.08596848D+01, KI - A 1.11909724D+01, 1.13527088D+01, 1.15342492D+01, 1.18285100D+01, KI - B 1.21053188D+01, 1.23857097D+01, 1.27600372D+01, 1.31443895D+01, KI - C 1.35476372D+01, 1.39189760D+01, 1.45431356D+01, 1.49234698D+01, KI - D 1.52811742D+01, 1.56254752D+01, 1.59658058D+01, 1.64078843D+01, KI - E 1.67968093D+01, 1.70964176D+01, 1.72085715D+01, 1.72792559D+01, KI - F 3*0.0D+00/ KI -C -C Length of idividual temperature grids -C - DATA MTQ/ 46, 29, 26, 34, 37, 31, 37, 29, 30, 30, 33, 35, 31, 32, - * 28, 26, 30, 30, 27, 29, 30, 29, 47, 34, 27, 34, 38, 25, 30, 29, - * 29, 31, 36, 32, 29, 33, 34, 32, 33, 29, 30, 30, 31, 32, 30, 37, - * 28, 31, 30, 31, 30, 29, 31, 31, 37, 32, 31, 32, 29, 29, 39, 29, - * 31, 30, 30, 32, 29, 29, 29, 35, 35, 33, 30, 32, 33, 28, 34, 30, - * 28, 36, 34, 33, 31, 31, 27, 30, 31, 30, 32, 33, 31, 34, 31, 34, - * 33, 28, 31, 35, 29, 34, 31, 35, 29, 28, 29, 35, 29, 29, 27, 27, - * 30, 31, 32, 31, 27, 29, 28, 38, 29, 29, 25, 30, 30, 26, 28, 29, - * 34, 25, 35, 26, 25, 32, 31, 27, 28, 31, 31, 34, 33, 32, 32, 29, - * 32, 30, 33, 29, 25, 25, 27, 28, 26, 27, 31, 35, 28, 31, 28, 33, - * 28, 32, 26, 25, 32, 32, 32, 28, 33, 28, 25, 30, 31, 26, 27, 30, - * 33, 29, 33, 30, 29, 27, 32, 29, 29, 25, 37, 30, 36, 26, 28, 31, - * 31, 28, 27, 24, 31, 29, 28, 25, 29, 25, 29, 32, 34, 26, 31, 22, - * 30, 32, 28, 27, 33, 29, 32, 31, 23, 33, 28, 29, 29, 32, 30, 30, - * 29, 27, 30, 28, 30, 31, 27, 29, 33, 30, 27, 28, 30, 23, 31, 30, - * 29, 29, 26, 28, 31, 30, 32, 27, 31, 29, 36, 31, 32, 24, 28, 30, - * 29, 25, 25, 29, 31, 28, 25, 32, 27, 31, 31, 22, 23, 29, 27, 31, - * 30, 24, 25, 31, 28, 29, 31, 26, 30, 28, 27, 31, 26, 28, 26, 32, - * 28, 25, 27, 30, 27/ - DATA MTK/ 46, 52, 46, 52, 52, 52, 50, 54, 52, 50, 51, 52, 50, 56, - * 52, 50, 46, 52, 50, 49, 56, 50, 42, 59, 46, 51, 55, 53, 50, 49, - * 54, 48, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, - * 55, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, - * 52, 54, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 55, 49, - * 49, 49, 48, 50, 51, 49, 43, 49, 51, 47, 48, 53, 50, 47, 49, 47, - * 51, 49, 49, 52, 51, 51, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, - * 44, 45, 49, 54, 49, 48, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, - * 48, 50, 55, 48, 55, 51, 47, 50, 55, 57, 54, 49, 48, 50, 52, 56, - * 58, 50, 50, 48, 53, 54, 52, 51, 49, 51, 51, 51, 48, 52, 56, 54, - * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 52, 48, 46, 53, 51, - * 51, 49, 51, 47, 47, 50, 48, 50, 46, 53, 58, 51, 49, 54, 54, 53, - * 54, 49, 50, 52, 54, 50, 55, 47, 52, 51, 54, 53, 50, 48, 49, 54, - * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 51, - * 56, 51, 48, 50, 50, 47, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, - * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 49, 54, 53, 52, - * 51, 51, 56, 53, 51, 52, 47, 50, 50, 55, 50, 50, 48, 56, 57, 54, - * 53, 49, 48, 52, 51, 49, 53, 56, 52, 56, 52, 48, 51, 50, 45, 50, - * 46, 56, 48, 49, 56/ -C - DATA FIRST/.TRUE./ -C -C Compute 2nd derivatives for spline interpolation -C - IF(FIRST) THEN - DO 1 I=1,MSPEC - CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) - CALL SPL_INIT(TK(1,I),K(1,I),K2(1,I),U,MTK(I)) - 1 CONTINUE - FIRST=.FALSE. - ENDIF -C -C Fits are made in log10 of temperatures -C - TLOG=LOG10(TEMP) -C -C Find species name -C - DO 4 II=1,MSPEC - ISPEC=II - IF(SPLIST(II).EQ.SPNAME) THEN -C -C The species is in the Barklem's list. -C Find the braketing temperatures for the partition functions. -C - KHI=MTQ(ISPEC) - KLO=1 - 2 CONTINUE - I=(KLO+KHI)/2 - A=TQ(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 2 -C -C Do the interpolation of the partition functions -C - Q_spln=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), - * MTQ(ISPEC),TLOG) -C Find the braketing temperatures for the partition functions. -C - KHI=MTK(ISPEC) - KLO=1 - 3 CONTINUE - I=(KLO+KHI)/2 - A=TK(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 3 -C -C Do the interpolation of the equilibrium constants -C - K_spln=SPL_INTERP(KLO,KHI,TK(1,ISPEC),K(1,ISPEC),K2(1,ISPEC), - * MTK(ISPEC),TLOG) -C -C The "+1" converts from pascals (N/m^2 as in Barklem tables) to -C dynes/cm^2 as required by the EOS. -C - K_spln=K_spln+1.D0 - D0=Q(MTQ(ISPEC)+1,ISPEC) - BARKLEM=.TRUE. - RETURN - ENDIF - 4 CONTINUE -C -C Species was not found -C - BARKLEM=.FALSE. - RETURN -C -C End of computer-generated subroutine KP_Q_SPLN - END - - -C========================================================================= -C========================================================================= -C -C NEGION: Returns partition function and ionization equilibrium for -C a given negative ion and temperature. -C -C Inputs: -C ANUM [integer] atomic number. -C TEMP [real] temperature (in K) -C PARTN [real] partition function of neutral atom -C -C (3/2) Eaffin -C 1 P(A)*P(e) (2*Pi*m*kT) 2*U(A) - ---- -C -- = --------- = kT * ----------- * ------ * e kT -C IT P(A-) h^3 U(A-) -C -C U(A) is passed in as PARTN -C -C (3/2) -C Const = k*(2*Pi*m_e*k/h^2) -C -C History: -C 10-dec-2007: First version written by N. Piskunov including 7 ions. -C Partition functions tabulated by P. Barklem, resampled -C for optimal spline interpolation and converted to Fortran -C DATA statements by J. Valenti -C -C 15-dec-2007: Second version includes the same 7 negative ions tabulated -C vs alog10(T) on adaptive grid similar to molecular species. -C -C 6-oct-2023: Subroutine data modified and the subroutine text generated -C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 -C -C Outputs: -C Q_spln [real*8] partition functions at temperature T, -C interpolated from Paul Barklem's tables; -C IT [real*8] computed according to the formula above. -C -C To obtain partition functions,Q: -C -C D2 = SPL_INIT(TQ_,Q_) -C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) -C -C Note that NEGION returns log10(Q) -C -C Reference: -C Paul Barklem, Remo Collet, 2016, A&A 588, 96. -C - SUBROUTINE NEGION(ANUM,TEMP,PARTN,IT,Q_atom,POTION,BARKLEM) -C - IMPLICIT NONE - INTEGER ANUM - REAL TEMP,POTION - REAL*8 PARTN,IT,Q_atom - LOGICAL BARKLEM -C -C Local variables -C - LOGICAL FIRST - INTEGER MSPEC,NTQ,KLO,KHI,I,II,ISPEC - PARAMETER(MSPEC=7, NTQ=21) - INTEGER MTQ(MSPEC) - REAL*8 TLOG,A,U(21),SPL_INTERP,Const,TkeV,kBoleV - PARAMETER(Const=0.3333984D0,kBoleV=8.6173175D-5) -C - REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) - REAL*8 TQ_Hm (NTQ ),TQ_Cm (NTQ ),TQ_Om (NTQ ), - * TQ_Fm (NTQ ),TQ_Sim (NTQ ),TQ_Sm (NTQ ),TQ_Clm (NTQ ) - REAL*8 Q_Hm (NTQ+1), Q_Cm (NTQ+1), Q_Om (NTQ+1), - * Q_Fm (NTQ+1), Q_Sim (NTQ+1), Q_Sm (NTQ+1), Q_Clm (NTQ+1) - EQUIVALENCE (TQ(1, 1),TQ_Hm ),(TQ(1, 2),TQ_Cm ) - EQUIVALENCE (TQ(1, 3),TQ_Om ),(TQ(1, 4),TQ_Fm ) - EQUIVALENCE (TQ(1, 5),TQ_Sim ),(TQ(1, 6),TQ_Sm ) - EQUIVALENCE (TQ(1, 7),TQ_Clm ) - EQUIVALENCE ( Q(1, 1), Q_Hm ),( Q(1, 2), Q_Cm ) - EQUIVALENCE ( Q(1, 3), Q_Om ),( Q(1, 4), Q_Fm ) - EQUIVALENCE ( Q(1, 5), Q_Sim ),( Q(1, 6), Q_Sm ) - EQUIVALENCE ( Q(1, 7), Q_Clm ) -C - INTEGER ATLIST(MSPEC) - SAVE ATLIST,TQ,Q,Q2,FIRST,KHI,KLO -C -C H- C- O- F- Si- S- Cl- - DATA ATLIST/ 1, 6, 8, 9, 14, 16, 17/ -C -C Tables of log10(T) and log10(Q) -C - DATA TQ_Hm/ 61023 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Hm - DATA Q_Hm/ 61023 - 1 0.00000000D+00, 0.00000000D+00, 7.54199982D-01, 19*0.0D+00/ Hm - DATA TQ_Cm/ 61023 - 1 1.000000000000, 2.416874627062, 2.791149778130, 3.038975141373, Cm - 2 3.158025171665, 3.274274746675, 3.383299874656, 3.486299925701, Cm - 3 3.619824926547, 3.754024902956, 3.964224990789, 4.069674763177, Cm - 4 4.181175106673, 4.400324682775, 4.626649724372, 4.915449889803, Cm - 5 5.245800050579, 5.563824771248, 5.878949886791, 6.000000000000, Cm - 6 1*0.0D+00/ Cm - DATA Q_Cm/ 61023 - 1 6.02059991D-01, 6.02059991D-01, 6.02059991D-01, 6.02062335D-01, Cm - 2 6.02113487D-01, 6.02609063D-01, 6.05012064D-01, 6.12243339D-01, Cm - 3 6.36043717D-01, 6.82067347D-01, 7.86982541D-01, 8.42947033D-01, Cm - 4 8.97901952D-01, 9.85345594D-01, 1.04681198D+00, 1.09370750D+00, Cm - 5 1.12128554D+00, 1.13410960D+00, 1.14029378D+00, 1.14171007D+00, Cm - 6 1.26199996D+00, 1*0.0D+00/ Cm - DATA TQ_Om/ 61023 - 1 1.000000000000, 1.460200032249, 1.645574995030, 1.938100021677, Om - 2 2.132024769019, 2.405074736697, 2.656550056702, 2.974050181765, Om - 3 3.348650106995, 3.936250229165, 4.531475056180, 5.275099654645, Om - 4 6.000000000000, 8*0.0D+00/ Om - DATA Q_Om/ 61023 - 1 6.02059991D-01, 6.02091786D-01, 6.02742673D-01, 6.13415961D-01, Om - 2 6.34000770D-01, 6.75228427D-01, 7.10996329D-01, 7.42418439D-01, Om - 3 7.62247424D-01, 7.73922162D-01, 7.77069282D-01, 7.77955601D-01, Om - 4 7.78114375D-01, 1.46000004D+00, 8*0.0D+00/ Om - DATA TQ_Fm/ 61023 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Fm - DATA Q_Fm/ 61023 - 1 0.00000000D+00, 0.00000000D+00, 3.40109992D+00, 19*0.0D+00/ Fm - DATA TQ_Sim/ 61023 - 1 1.000000000000, 2.339650089370, 2.695949894172, 2.928099901407, Sim - 2 3.041149789843, 3.152850102995, 3.259375089017, 3.354974532305, Sim - 3 3.491950195057, 3.627224617358, 3.840275098228, 3.946174932143, Sim - 4 4.058375062902, 4.172299689482, 4.287000266369, 4.525224680157, Sim - 5 4.839650096266, 5.198525060785, 5.511349981834, 5.838599847749, Sim - 6 6.000000000000/ Sim - DATA Q_Sim/ 61023 - 1 6.02059991D-01, 6.02059991D-01, 6.02059993D-01, 6.02068129D-01, Sim - 2 6.02181964D-01, 6.03026074D-01, 6.06569093D-01, 6.15584781D-01, Sim - 3 6.47047197D-01, 7.06819970D-01, 8.43625134D-01, 9.15633584D-01, Sim - 4 9.86218718D-01, 1.04869231D+00, 1.10135456D+00, 1.18103906D+00, Sim - 5 1.24133778D+00, 1.27456368D+00, 1.28808583D+00, 1.29492171D+00, Sim - 6 1.29681478D+00, 1.38900006D+00/ Sim - DATA TQ_Sm/ 61023 - 1 1.000000000000, 1.412649905567, 1.714300151826, 2.024699661135, Sm - 2 2.330900122616, 2.446274951854, 2.554725240714, 2.867050196088, Sm - 3 3.106849941612, 3.404049902373, 3.785074854701, 4.256199930579, Sm - 4 4.775974813865, 5.392950024035, 6.000000000000, 6*0.0D+00/ Sm - DATA Q_Sm/ 61023 - 1 6.02059991D-01, 6.02059991D-01, 6.02060311D-01, 6.02363777D-01, Sm - 2 6.10424418D-01, 6.19710365D-01, 6.32214606D-01, 6.79204387D-01, Sm - 3 7.12729786D-01, 7.41947964D-01, 7.62253122D-01, 7.72640084D-01, Sm - 4 7.76470996D-01, 7.77744170D-01, 7.78050572D-01, 2.07699990D+00, Sm - 5 6*0.0D+00/ Sm - DATA TQ_Clm/ 61023 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Clm - DATA Q_Clm/ 61023 - 1 0.00000000D+00, 0.00000000D+00, 3.61700010D+00, 19*0.0D+00/ Clm -C -C Length of idividual temperature grids -C - DATA MTQ/ 2, 20, 13, 2, 21, 15, 2/ -C - DATA FIRST/.TRUE./ -C -C Compute 2nd derivatives for spline interpolation -C - IF(FIRST) THEN - DO 1 I=1,MSPEC - CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) - 1 CONTINUE - FIRST=.FALSE. - ENDIF -C -C Fits are made in log10 of temperatures -C - TLOG=LOG10(TEMP) -C -C Find species name -C - DO 3 II=1,MSPEC - ISPEC=II - IF(ANUM.EQ.ATLIST(II)) THEN -C -C The species is in Barklem's list. -C Find the braketing temperatures for the partition functions. -C - KHI=MTQ(ISPEC) - KLO=1 - 2 CONTINUE - I=(KLO+KHI)/2 - A=TQ(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 2 -C -C Do the interpolation of the partition functions -C - Q_atom=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), - * MTQ(ISPEC),TLOG) - TkeV=kBoleV*TEMP - Q_atom=10.d0**Q_atom - POTION=Q(MTQ(ISPEC)+1,ISPEC) - IT=Const*(2.d0*PARTN)/Q_atom*EXP(-POTION/TkeV)*SQRT(TEMP)* - * TEMP*TEMP - IT=1.D0/IT - BARKLEM=.TRUE. - RETURN - ENDIF - 3 CONTINUE -C -C Species was not found -C - Q_atom=1.D0 - IT=1.D-50 - BARKLEM=.FALSE. - RETURN -C -C End of computer-generated subroutine NEGION - END +C========================================================================= +C Kp_Q_spln: Returns equilibrium constant for a given molecule and temperature. +C +C Inputs: +C SPNAME [char] species name according to the table below. +C TEMP [real] temperature (in K) at which Kp is needed +C +C History: +C 28-jun-2007: First version written by N. Piskunov including 57 species. +C Molecular equilibium tabulated by P. Barklem, resampled +C for optimal spline interpolation and converted to Fortran +C DATA statements by J. Valenti +C +C 15-dec-2007: Second version includes 58 molecular species. +C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), +C where Kp is an equilibrium constant in N/m^2, D0 is the +C dissociation energy (eV) at 0 K, and T is temperature (K). +C In this version, we start using a separate alog10(T) grid +C for each species, rather than a common THETA=5040/T grid +C for all species. We copied D0 from MOLCON in eos.f, except +C for CH-, OH-, SiH-, SiN, and MgS, which we (JV) deduced from +C Barklem data. +C +C 17-aug-2020: Third version includes 291 molecular and 284 atomic species. +C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), +C where Kp is an equilibrium constant in N/m^2, D0 is the +C dissociation energy (eV) at 0 K, and T is temperature (K). +C In this version the range of temperatures is extended to +C 1000000K. +C +C 28-may-2025: Subroutine data modified and the subroutine text generated +C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 +C +C Outputs: +C K_spln [real*8] equilibrium constant (in dynes/cm^2) at temperature T, +C Q_spln [real*8] partition functions at temperature T, +C both interpolated from Paul Barklem's tables. +C +C To obtain molecular equilibrium constants, KP: +C +C D2 = SPL_INIT(TK_,K_) +C KP(T) = SPL_INTERP(TK_,K_,D2,TLOG) +C - D0*5040/T +C +C To obtain partition functions,Q: +C +C D2 = SPL_INIT(TQ_,Q_) +C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) +C +C Note that KP_Q_SPLN returns log10(Q) and log10(Kp)+D0*5040/T +C +C Reference: +C Paul Barklem, Remo Collet, 2016, A&A 588, 96. +C + SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,D0,BARKLEM) +C + IMPLICIT NONE + CHARACTER SPNAME*(*) + REAL TEMP + LOGICAL BARKLEM + REAL*8 Q_spln,K_spln,D0 +C +C Local variables +C + LOGICAL FIRST + INTEGER MSPEC,NTQ,NTK,KLO,KHI,I,II,ISPEC + PARAMETER(MSPEC=291, NTQ=47, NTK=59) + INTEGER MTQ(MSPEC),MTK(MSPEC) + REAL*8 TLOG,A,U(59),SPL_INTERP +C + CHARACTER SPLIST(MSPEC)*8 + REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) + REAL*8 TK(NTK,MSPEC),K(NTK,MSPEC),K2(NTK,MSPEC) + REAL*8 TQ_H2 (NTQ),TQ_Li2 (NTQ),TQ_B2 (NTQ), + * TQ_C2 (NTQ),TQ_N2 (NTQ),TQ_O2 (NTQ),TQ_F2 (NTQ), + * TQ_Na2 (NTQ),TQ_Mg2 (NTQ),TQ_Al2 (NTQ),TQ_Si2 (NTQ), + * TQ_P2 (NTQ),TQ_S2 (NTQ),TQ_Cl2 (NTQ),TQ_K2 (NTQ), + * TQ_Cu2 (NTQ),TQ_As2 (NTQ),TQ_Se2 (NTQ),TQ_Sb2 (NTQ), + * TQ_Te2 (NTQ),TQ_I2 (NTQ),TQ_Cs2 (NTQ),TQ_H2p (NTQ), + * TQ_He2p (NTQ),TQ_C2p (NTQ),TQ_N2p (NTQ),TQ_O2p (NTQ), + * TQ_Ne2p (NTQ),TQ_P2p (NTQ),TQ_S2p (NTQ),TQ_H2m (NTQ), + * TQ_C2m (NTQ),TQ_LiH (NTQ),TQ_BeH (NTQ),TQ_BH (NTQ), + * TQ_CH (NTQ),TQ_NH (NTQ),TQ_OH (NTQ),TQ_HF (NTQ), + * TQ_NaH (NTQ),TQ_MgH (NTQ),TQ_AlH (NTQ),TQ_SiH (NTQ), + * TQ_PH (NTQ),TQ_HS (NTQ),TQ_HCl (NTQ),TQ_KH (NTQ), + * TQ_CaH (NTQ),TQ_TiH (NTQ),TQ_CrH (NTQ),TQ_MnH (NTQ), + * TQ_FeH (NTQ),TQ_CoH (NTQ),TQ_NiH (NTQ),TQ_CuH (NTQ), + * TQ_ZnH (NTQ),TQ_GaH (NTQ),TQ_GeH (NTQ),TQ_AsH (NTQ), + * TQ_SeH (NTQ),TQ_HBr (NTQ),TQ_RbH (NTQ),TQ_SrH (NTQ), + * TQ_AgH (NTQ),TQ_CdH (NTQ),TQ_InH (NTQ),TQ_SnH (NTQ), + * TQ_SbH (NTQ),TQ_TeH (NTQ),TQ_HI (NTQ),TQ_CsH (NTQ), + * TQ_BaH (NTQ),TQ_YbH (NTQ),TQ_PtH (NTQ),TQ_AuH (NTQ), + * TQ_HgH (NTQ),TQ_TlH (NTQ),TQ_PbH (NTQ),TQ_BiH (NTQ), + * TQ_HeHp (NTQ),TQ_BeHp (NTQ),TQ_CHp (NTQ),TQ_NHp (NTQ), + * TQ_OHp (NTQ),TQ_HFp (NTQ),TQ_NeHp (NTQ),TQ_MgHp (NTQ), + * TQ_AlHp (NTQ),TQ_SiHp (NTQ),TQ_PHp (NTQ),TQ_SHp (NTQ), + * TQ_HClp (NTQ),TQ_ZnHp (NTQ),TQ_HBrp (NTQ),TQ_CdHp (NTQ), + * TQ_HgHp (NTQ),TQ_CHm (NTQ),TQ_OHm (NTQ),TQ_SiHm (NTQ), + * TQ_HSm (NTQ),TQ_CN (NTQ),TQ_CO (NTQ),TQ_CF (NTQ), + * TQ_SiC (NTQ),TQ_CP (NTQ),TQ_CS (NTQ),TQ_CCl (NTQ), + * TQ_CSe (NTQ),TQ_CBr (NTQ),TQ_RhC (NTQ),TQ_IrC (NTQ), + * TQ_PtC (NTQ),TQ_CNp (NTQ),TQ_COp (NTQ),TQ_CNm (NTQ), + * TQ_CSm (NTQ),TQ_BN (NTQ),TQ_NO (NTQ),TQ_NF (NTQ), + * TQ_AlN (NTQ),TQ_SiN (NTQ),TQ_PN (NTQ),TQ_NS (NTQ), + * TQ_NCl (NTQ),TQ_TiN (NTQ),TQ_AsN (NTQ),TQ_SeN (NTQ), + * TQ_ZrN (NTQ),TQ_NOp (NTQ),TQ_NSp (NTQ),TQ_LiO (NTQ), + * TQ_BeO (NTQ),TQ_BO (NTQ),TQ_FO (NTQ),TQ_NaO (NTQ), + * TQ_MgO (NTQ),TQ_AlO (NTQ),TQ_SiO (NTQ),TQ_PO (NTQ), + * TQ_SO (NTQ),TQ_ClO (NTQ),TQ_KO (NTQ),TQ_CaO (NTQ), + * TQ_ScO (NTQ),TQ_TiO (NTQ),TQ_VO (NTQ),TQ_CrO (NTQ), + * TQ_MnO (NTQ),TQ_FeO (NTQ),TQ_NiO (NTQ),TQ_CuO (NTQ), + * TQ_GaO (NTQ),TQ_GeO (NTQ),TQ_AsO (NTQ),TQ_SeO (NTQ), + * TQ_BrO (NTQ),TQ_RbO (NTQ),TQ_SrO (NTQ),TQ_YO (NTQ), + * TQ_ZrO (NTQ),TQ_NbO (NTQ),TQ_InO (NTQ),TQ_SnO (NTQ), + * TQ_SbO (NTQ),TQ_TeO (NTQ),TQ_IO (NTQ),TQ_BaO (NTQ), + * TQ_LaO (NTQ),TQ_TbO (NTQ),TQ_LuO (NTQ),TQ_HfO (NTQ), + * TQ_TaO (NTQ),TQ_WO (NTQ),TQ_PtO (NTQ),TQ_PbO (NTQ), + * TQ_BiO (NTQ),TQ_ThO (NTQ),TQ_BOp (NTQ),TQ_SiOp (NTQ), + * TQ_POp (NTQ),TQ_SOp (NTQ),TQ_AsOp (NTQ),TQ_TaOp (NTQ), + * TQ_FeOm (NTQ),TQ_LiF (NTQ),TQ_BeF (NTQ),TQ_BF (NTQ), + * TQ_NaF (NTQ),TQ_MgF (NTQ),TQ_AlF (NTQ),TQ_SiF (NTQ), + * TQ_PF (NTQ),TQ_SF (NTQ),TQ_KF (NTQ),TQ_CaF (NTQ), + * TQ_ScF (NTQ),TQ_MnF (NTQ),TQ_NiF (NTQ),TQ_CuF (NTQ), + * TQ_ZnF (NTQ),TQ_GaF (NTQ),TQ_GeF (NTQ),TQ_AsF (NTQ), + * TQ_SeF (NTQ),TQ_BrF (NTQ),TQ_RbF (NTQ),TQ_SrF (NTQ), + * TQ_YF (NTQ),TQ_AgF (NTQ),TQ_CdF (NTQ),TQ_InF (NTQ), + * TQ_SnF (NTQ),TQ_SbF (NTQ),TQ_IF (NTQ),TQ_CsF (NTQ), + * TQ_BaF (NTQ),TQ_LaF (NTQ),TQ_HoF (NTQ),TQ_YbF (NTQ), + * TQ_LuF (NTQ),TQ_HgF (NTQ),TQ_TlF (NTQ),TQ_PbF (NTQ), + * TQ_LiNa (NTQ),TQ_AsP (NTQ),TQ_SbP (NTQ),TQ_BeS (NTQ), + * TQ_BS (NTQ),TQ_MgS (NTQ),TQ_AlS (NTQ),TQ_SiS (NTQ), + * TQ_PS (NTQ),TQ_CaS (NTQ),TQ_ScS (NTQ),TQ_TiS (NTQ), + * TQ_CrS (NTQ),TQ_CuS (NTQ),TQ_GeS (NTQ),TQ_AsS (NTQ), + * TQ_SeS (NTQ),TQ_SrS (NTQ),TQ_YS (NTQ),TQ_SnS (NTQ), + * TQ_TeS (NTQ),TQ_BaS (NTQ),TQ_LaS (NTQ),TQ_PbS (NTQ), + * TQ_BiS (NTQ),TQ_LiCl (NTQ),TQ_BeCl (NTQ),TQ_BCl (NTQ), + * TQ_NaCl (NTQ),TQ_MgCl (NTQ),TQ_AlCl (NTQ),TQ_SiCl (NTQ), + * TQ_PCl (NTQ),TQ_KCl (NTQ),TQ_CaCl (NTQ),TQ_ScCl (NTQ), + * TQ_MnCl (NTQ),TQ_FeCl (NTQ),TQ_CuCl (NTQ),TQ_ZnCl (NTQ), + * TQ_GaCl (NTQ),TQ_GeCl (NTQ),TQ_AsCl (NTQ),TQ_SeCl (NTQ), + * TQ_BrCl (NTQ),TQ_RbCl (NTQ),TQ_SrCl (NTQ),TQ_YCl (NTQ), + * TQ_AgCl (NTQ),TQ_CdCl (NTQ),TQ_InCl (NTQ),TQ_SnCl (NTQ), + * TQ_SbCl (NTQ),TQ_ICl (NTQ),TQ_CsCl (NTQ),TQ_BaCl (NTQ), + * TQ_YbCl (NTQ),TQ_AuCl (NTQ),TQ_HgCl (NTQ),TQ_TlCl (NTQ), + * TQ_PbCl (NTQ),TQ_AlSe (NTQ),TQ_SiSe (NTQ),TQ_GeSe (NTQ), + * TQ_KBr (NTQ),TQ_SiTe (NTQ),TQ_GeTe (NTQ),TQ_KI (NTQ) + REAL*8 Q_H2 (NTQ+1), Q_Li2 (NTQ+1), Q_B2 (NTQ+1), + * Q_C2 (NTQ+1), Q_N2 (NTQ+1), Q_O2 (NTQ+1), Q_F2 (NTQ+1), + * Q_Na2 (NTQ+1), Q_Mg2 (NTQ+1), Q_Al2 (NTQ+1), Q_Si2 (NTQ+1), + * Q_P2 (NTQ+1), Q_S2 (NTQ+1), Q_Cl2 (NTQ+1), Q_K2 (NTQ+1), + * Q_Cu2 (NTQ+1), Q_As2 (NTQ+1), Q_Se2 (NTQ+1), Q_Sb2 (NTQ+1), + * Q_Te2 (NTQ+1), Q_I2 (NTQ+1), Q_Cs2 (NTQ+1), Q_H2p (NTQ+1), + * Q_He2p (NTQ+1), Q_C2p (NTQ+1), Q_N2p (NTQ+1), Q_O2p (NTQ+1), + * Q_Ne2p (NTQ+1), Q_P2p (NTQ+1), Q_S2p (NTQ+1), Q_H2m (NTQ+1), + * Q_C2m (NTQ+1), Q_LiH (NTQ+1), Q_BeH (NTQ+1), Q_BH (NTQ+1), + * Q_CH (NTQ+1), Q_NH (NTQ+1), Q_OH (NTQ+1), Q_HF (NTQ+1), + * Q_NaH (NTQ+1), Q_MgH (NTQ+1), Q_AlH (NTQ+1), Q_SiH (NTQ+1), + * Q_PH (NTQ+1), Q_HS (NTQ+1), Q_HCl (NTQ+1), Q_KH (NTQ+1), + * Q_CaH (NTQ+1), Q_TiH (NTQ+1), Q_CrH (NTQ+1), Q_MnH (NTQ+1), + * Q_FeH (NTQ+1), Q_CoH (NTQ+1), Q_NiH (NTQ+1), Q_CuH (NTQ+1), + * Q_ZnH (NTQ+1), Q_GaH (NTQ+1), Q_GeH (NTQ+1), Q_AsH (NTQ+1), + * Q_SeH (NTQ+1), Q_HBr (NTQ+1), Q_RbH (NTQ+1), Q_SrH (NTQ+1), + * Q_AgH (NTQ+1), Q_CdH (NTQ+1), Q_InH (NTQ+1), Q_SnH (NTQ+1), + * Q_SbH (NTQ+1), Q_TeH (NTQ+1), Q_HI (NTQ+1), Q_CsH (NTQ+1), + * Q_BaH (NTQ+1), Q_YbH (NTQ+1), Q_PtH (NTQ+1), Q_AuH (NTQ+1), + * Q_HgH (NTQ+1), Q_TlH (NTQ+1), Q_PbH (NTQ+1), Q_BiH (NTQ+1), + * Q_HeHp (NTQ+1), Q_BeHp (NTQ+1), Q_CHp (NTQ+1), Q_NHp (NTQ+1), + * Q_OHp (NTQ+1), Q_HFp (NTQ+1), Q_NeHp (NTQ+1), Q_MgHp (NTQ+1), + * Q_AlHp (NTQ+1), Q_SiHp (NTQ+1), Q_PHp (NTQ+1), Q_SHp (NTQ+1), + * Q_HClp (NTQ+1), Q_ZnHp (NTQ+1), Q_HBrp (NTQ+1), Q_CdHp (NTQ+1), + * Q_HgHp (NTQ+1), Q_CHm (NTQ+1), Q_OHm (NTQ+1), Q_SiHm (NTQ+1), + * Q_HSm (NTQ+1), Q_CN (NTQ+1), Q_CO (NTQ+1), Q_CF (NTQ+1), + * Q_SiC (NTQ+1), Q_CP (NTQ+1), Q_CS (NTQ+1), Q_CCl (NTQ+1), + * Q_CSe (NTQ+1), Q_CBr (NTQ+1), Q_RhC (NTQ+1), Q_IrC (NTQ+1), + * Q_PtC (NTQ+1), Q_CNp (NTQ+1), Q_COp (NTQ+1), Q_CNm (NTQ+1), + * Q_CSm (NTQ+1), Q_BN (NTQ+1), Q_NO (NTQ+1), Q_NF (NTQ+1), + * Q_AlN (NTQ+1), Q_SiN (NTQ+1), Q_PN (NTQ+1), Q_NS (NTQ+1), + * Q_NCl (NTQ+1), Q_TiN (NTQ+1), Q_AsN (NTQ+1), Q_SeN (NTQ+1), + * Q_ZrN (NTQ+1), Q_NOp (NTQ+1), Q_NSp (NTQ+1), Q_LiO (NTQ+1), + * Q_BeO (NTQ+1), Q_BO (NTQ+1), Q_FO (NTQ+1), Q_NaO (NTQ+1), + * Q_MgO (NTQ+1), Q_AlO (NTQ+1), Q_SiO (NTQ+1), Q_PO (NTQ+1), + * Q_SO (NTQ+1), Q_ClO (NTQ+1), Q_KO (NTQ+1), Q_CaO (NTQ+1), + * Q_ScO (NTQ+1), Q_TiO (NTQ+1), Q_VO (NTQ+1), Q_CrO (NTQ+1), + * Q_MnO (NTQ+1), Q_FeO (NTQ+1), Q_NiO (NTQ+1), Q_CuO (NTQ+1), + * Q_GaO (NTQ+1), Q_GeO (NTQ+1), Q_AsO (NTQ+1), Q_SeO (NTQ+1), + * Q_BrO (NTQ+1), Q_RbO (NTQ+1), Q_SrO (NTQ+1), Q_YO (NTQ+1), + * Q_ZrO (NTQ+1), Q_NbO (NTQ+1), Q_InO (NTQ+1), Q_SnO (NTQ+1), + * Q_SbO (NTQ+1), Q_TeO (NTQ+1), Q_IO (NTQ+1), Q_BaO (NTQ+1), + * Q_LaO (NTQ+1), Q_TbO (NTQ+1), Q_LuO (NTQ+1), Q_HfO (NTQ+1), + * Q_TaO (NTQ+1), Q_WO (NTQ+1), Q_PtO (NTQ+1), Q_PbO (NTQ+1), + * Q_BiO (NTQ+1), Q_ThO (NTQ+1), Q_BOp (NTQ+1), Q_SiOp (NTQ+1), + * Q_POp (NTQ+1), Q_SOp (NTQ+1), Q_AsOp (NTQ+1), Q_TaOp (NTQ+1), + * Q_FeOm (NTQ+1), Q_LiF (NTQ+1), Q_BeF (NTQ+1), Q_BF (NTQ+1), + * Q_NaF (NTQ+1), Q_MgF (NTQ+1), Q_AlF (NTQ+1), Q_SiF (NTQ+1), + * Q_PF (NTQ+1), Q_SF (NTQ+1), Q_KF (NTQ+1), Q_CaF (NTQ+1), + * Q_ScF (NTQ+1), Q_MnF (NTQ+1), Q_NiF (NTQ+1), Q_CuF (NTQ+1), + * Q_ZnF (NTQ+1), Q_GaF (NTQ+1), Q_GeF (NTQ+1), Q_AsF (NTQ+1), + * Q_SeF (NTQ+1), Q_BrF (NTQ+1), Q_RbF (NTQ+1), Q_SrF (NTQ+1), + * Q_YF (NTQ+1), Q_AgF (NTQ+1), Q_CdF (NTQ+1), Q_InF (NTQ+1), + * Q_SnF (NTQ+1), Q_SbF (NTQ+1), Q_IF (NTQ+1), Q_CsF (NTQ+1), + * Q_BaF (NTQ+1), Q_LaF (NTQ+1), Q_HoF (NTQ+1), Q_YbF (NTQ+1), + * Q_LuF (NTQ+1), Q_HgF (NTQ+1), Q_TlF (NTQ+1), Q_PbF (NTQ+1), + * Q_LiNa (NTQ+1), Q_AsP (NTQ+1), Q_SbP (NTQ+1), Q_BeS (NTQ+1), + * Q_BS (NTQ+1), Q_MgS (NTQ+1), Q_AlS (NTQ+1), Q_SiS (NTQ+1), + * Q_PS (NTQ+1), Q_CaS (NTQ+1), Q_ScS (NTQ+1), Q_TiS (NTQ+1), + * Q_CrS (NTQ+1), Q_CuS (NTQ+1), Q_GeS (NTQ+1), Q_AsS (NTQ+1), + * Q_SeS (NTQ+1), Q_SrS (NTQ+1), Q_YS (NTQ+1), Q_SnS (NTQ+1), + * Q_TeS (NTQ+1), Q_BaS (NTQ+1), Q_LaS (NTQ+1), Q_PbS (NTQ+1), + * Q_BiS (NTQ+1), Q_LiCl (NTQ+1), Q_BeCl (NTQ+1), Q_BCl (NTQ+1), + * Q_NaCl (NTQ+1), Q_MgCl (NTQ+1), Q_AlCl (NTQ+1), Q_SiCl (NTQ+1), + * Q_PCl (NTQ+1), Q_KCl (NTQ+1), Q_CaCl (NTQ+1), Q_ScCl (NTQ+1), + * Q_MnCl (NTQ+1), Q_FeCl (NTQ+1), Q_CuCl (NTQ+1), Q_ZnCl (NTQ+1), + * Q_GaCl (NTQ+1), Q_GeCl (NTQ+1), Q_AsCl (NTQ+1), Q_SeCl (NTQ+1), + * Q_BrCl (NTQ+1), Q_RbCl (NTQ+1), Q_SrCl (NTQ+1), Q_YCl (NTQ+1), + * Q_AgCl (NTQ+1), Q_CdCl (NTQ+1), Q_InCl (NTQ+1), Q_SnCl (NTQ+1), + * Q_SbCl (NTQ+1), Q_ICl (NTQ+1), Q_CsCl (NTQ+1), Q_BaCl (NTQ+1), + * Q_YbCl (NTQ+1), Q_AuCl (NTQ+1), Q_HgCl (NTQ+1), Q_TlCl (NTQ+1), + * Q_PbCl (NTQ+1), Q_AlSe (NTQ+1), Q_SiSe (NTQ+1), Q_GeSe (NTQ+1), + * Q_KBr (NTQ+1), Q_SiTe (NTQ+1), Q_GeTe (NTQ+1), Q_KI (NTQ+1) + REAL*8 TK_H2 (NTK),TK_Li2 (NTK),TK_B2 (NTK), + * TK_C2 (NTK),TK_N2 (NTK),TK_O2 (NTK),TK_F2 (NTK), + * TK_Na2 (NTK),TK_Mg2 (NTK),TK_Al2 (NTK),TK_Si2 (NTK), + * TK_P2 (NTK),TK_S2 (NTK),TK_Cl2 (NTK),TK_K2 (NTK), + * TK_Cu2 (NTK),TK_As2 (NTK),TK_Se2 (NTK),TK_Sb2 (NTK), + * TK_Te2 (NTK),TK_I2 (NTK),TK_Cs2 (NTK),TK_H2p (NTK), + * TK_He2p (NTK),TK_C2p (NTK),TK_N2p (NTK),TK_O2p (NTK), + * TK_Ne2p (NTK),TK_P2p (NTK),TK_S2p (NTK),TK_H2m (NTK), + * TK_C2m (NTK),TK_LiH (NTK),TK_BeH (NTK),TK_BH (NTK), + * TK_CH (NTK),TK_NH (NTK),TK_OH (NTK),TK_HF (NTK), + * TK_NaH (NTK),TK_MgH (NTK),TK_AlH (NTK),TK_SiH (NTK), + * TK_PH (NTK),TK_HS (NTK),TK_HCl (NTK),TK_KH (NTK), + * TK_CaH (NTK),TK_TiH (NTK),TK_CrH (NTK),TK_MnH (NTK), + * TK_FeH (NTK),TK_CoH (NTK),TK_NiH (NTK),TK_CuH (NTK), + * TK_ZnH (NTK),TK_GaH (NTK),TK_GeH (NTK),TK_AsH (NTK), + * TK_SeH (NTK),TK_HBr (NTK),TK_RbH (NTK),TK_SrH (NTK), + * TK_AgH (NTK),TK_CdH (NTK),TK_InH (NTK),TK_SnH (NTK), + * TK_SbH (NTK),TK_TeH (NTK),TK_HI (NTK),TK_CsH (NTK), + * TK_BaH (NTK),TK_YbH (NTK),TK_PtH (NTK),TK_AuH (NTK), + * TK_HgH (NTK),TK_TlH (NTK),TK_PbH (NTK),TK_BiH (NTK), + * TK_HeHp (NTK),TK_BeHp (NTK),TK_CHp (NTK),TK_NHp (NTK), + * TK_OHp (NTK),TK_HFp (NTK),TK_NeHp (NTK),TK_MgHp (NTK), + * TK_AlHp (NTK),TK_SiHp (NTK),TK_PHp (NTK),TK_SHp (NTK), + * TK_HClp (NTK),TK_ZnHp (NTK),TK_HBrp (NTK),TK_CdHp (NTK), + * TK_HgHp (NTK),TK_CHm (NTK),TK_OHm (NTK),TK_SiHm (NTK), + * TK_HSm (NTK),TK_CN (NTK),TK_CO (NTK),TK_CF (NTK), + * TK_SiC (NTK),TK_CP (NTK),TK_CS (NTK),TK_CCl (NTK), + * TK_CSe (NTK),TK_CBr (NTK),TK_RhC (NTK),TK_IrC (NTK), + * TK_PtC (NTK),TK_CNp (NTK),TK_COp (NTK),TK_CNm (NTK), + * TK_CSm (NTK),TK_BN (NTK),TK_NO (NTK),TK_NF (NTK), + * TK_AlN (NTK),TK_SiN (NTK),TK_PN (NTK),TK_NS (NTK), + * TK_NCl (NTK),TK_TiN (NTK),TK_AsN (NTK),TK_SeN (NTK), + * TK_ZrN (NTK),TK_NOp (NTK),TK_NSp (NTK),TK_LiO (NTK), + * TK_BeO (NTK),TK_BO (NTK),TK_FO (NTK),TK_NaO (NTK), + * TK_MgO (NTK),TK_AlO (NTK),TK_SiO (NTK),TK_PO (NTK), + * TK_SO (NTK),TK_ClO (NTK),TK_KO (NTK),TK_CaO (NTK), + * TK_ScO (NTK),TK_TiO (NTK),TK_VO (NTK),TK_CrO (NTK), + * TK_MnO (NTK),TK_FeO (NTK),TK_NiO (NTK),TK_CuO (NTK), + * TK_GaO (NTK),TK_GeO (NTK),TK_AsO (NTK),TK_SeO (NTK), + * TK_BrO (NTK),TK_RbO (NTK),TK_SrO (NTK),TK_YO (NTK), + * TK_ZrO (NTK),TK_NbO (NTK),TK_InO (NTK),TK_SnO (NTK), + * TK_SbO (NTK),TK_TeO (NTK),TK_IO (NTK),TK_BaO (NTK), + * TK_LaO (NTK),TK_TbO (NTK),TK_LuO (NTK),TK_HfO (NTK), + * TK_TaO (NTK),TK_WO (NTK),TK_PtO (NTK),TK_PbO (NTK), + * TK_BiO (NTK),TK_ThO (NTK),TK_BOp (NTK),TK_SiOp (NTK), + * TK_POp (NTK),TK_SOp (NTK),TK_AsOp (NTK),TK_TaOp (NTK), + * TK_FeOm (NTK),TK_LiF (NTK),TK_BeF (NTK),TK_BF (NTK), + * TK_NaF (NTK),TK_MgF (NTK),TK_AlF (NTK),TK_SiF (NTK), + * TK_PF (NTK),TK_SF (NTK),TK_KF (NTK),TK_CaF (NTK), + * TK_ScF (NTK),TK_MnF (NTK),TK_NiF (NTK),TK_CuF (NTK), + * TK_ZnF (NTK),TK_GaF (NTK),TK_GeF (NTK),TK_AsF (NTK), + * TK_SeF (NTK),TK_BrF (NTK),TK_RbF (NTK),TK_SrF (NTK), + * TK_YF (NTK),TK_AgF (NTK),TK_CdF (NTK),TK_InF (NTK), + * TK_SnF (NTK),TK_SbF (NTK),TK_IF (NTK),TK_CsF (NTK), + * TK_BaF (NTK),TK_LaF (NTK),TK_HoF (NTK),TK_YbF (NTK), + * TK_LuF (NTK),TK_HgF (NTK),TK_TlF (NTK),TK_PbF (NTK), + * TK_LiNa (NTK),TK_AsP (NTK),TK_SbP (NTK),TK_BeS (NTK), + * TK_BS (NTK),TK_MgS (NTK),TK_AlS (NTK),TK_SiS (NTK), + * TK_PS (NTK),TK_CaS (NTK),TK_ScS (NTK),TK_TiS (NTK), + * TK_CrS (NTK),TK_CuS (NTK),TK_GeS (NTK),TK_AsS (NTK), + * TK_SeS (NTK),TK_SrS (NTK),TK_YS (NTK),TK_SnS (NTK), + * TK_TeS (NTK),TK_BaS (NTK),TK_LaS (NTK),TK_PbS (NTK), + * TK_BiS (NTK),TK_LiCl (NTK),TK_BeCl (NTK),TK_BCl (NTK), + * TK_NaCl (NTK),TK_MgCl (NTK),TK_AlCl (NTK),TK_SiCl (NTK), + * TK_PCl (NTK),TK_KCl (NTK),TK_CaCl (NTK),TK_ScCl (NTK), + * TK_MnCl (NTK),TK_FeCl (NTK),TK_CuCl (NTK),TK_ZnCl (NTK), + * TK_GaCl (NTK),TK_GeCl (NTK),TK_AsCl (NTK),TK_SeCl (NTK), + * TK_BrCl (NTK),TK_RbCl (NTK),TK_SrCl (NTK),TK_YCl (NTK), + * TK_AgCl (NTK),TK_CdCl (NTK),TK_InCl (NTK),TK_SnCl (NTK), + * TK_SbCl (NTK),TK_ICl (NTK),TK_CsCl (NTK),TK_BaCl (NTK), + * TK_YbCl (NTK),TK_AuCl (NTK),TK_HgCl (NTK),TK_TlCl (NTK), + * TK_PbCl (NTK),TK_AlSe (NTK),TK_SiSe (NTK),TK_GeSe (NTK), + * TK_KBr (NTK),TK_SiTe (NTK),TK_GeTe (NTK),TK_KI (NTK) + REAL*8 K_H2 (NTK), K_Li2 (NTK), K_B2 (NTK), + * K_C2 (NTK), K_N2 (NTK), K_O2 (NTK), K_F2 (NTK), + * K_Na2 (NTK), K_Mg2 (NTK), K_Al2 (NTK), K_Si2 (NTK), + * K_P2 (NTK), K_S2 (NTK), K_Cl2 (NTK), K_K2 (NTK), + * K_Cu2 (NTK), K_As2 (NTK), K_Se2 (NTK), K_Sb2 (NTK), + * K_Te2 (NTK), K_I2 (NTK), K_Cs2 (NTK), K_H2p (NTK), + * K_He2p (NTK), K_C2p (NTK), K_N2p (NTK), K_O2p (NTK), + * K_Ne2p (NTK), K_P2p (NTK), K_S2p (NTK), K_H2m (NTK), + * K_C2m (NTK), K_LiH (NTK), K_BeH (NTK), K_BH (NTK), + * K_CH (NTK), K_NH (NTK), K_OH (NTK), K_HF (NTK), + * K_NaH (NTK), K_MgH (NTK), K_AlH (NTK), K_SiH (NTK), + * K_PH (NTK), K_HS (NTK), K_HCl (NTK), K_KH (NTK), + * K_CaH (NTK), K_TiH (NTK), K_CrH (NTK), K_MnH (NTK), + * K_FeH (NTK), K_CoH (NTK), K_NiH (NTK), K_CuH (NTK), + * K_ZnH (NTK), K_GaH (NTK), K_GeH (NTK), K_AsH (NTK), + * K_SeH (NTK), K_HBr (NTK), K_RbH (NTK), K_SrH (NTK), + * K_AgH (NTK), K_CdH (NTK), K_InH (NTK), K_SnH (NTK), + * K_SbH (NTK), K_TeH (NTK), K_HI (NTK), K_CsH (NTK), + * K_BaH (NTK), K_YbH (NTK), K_PtH (NTK), K_AuH (NTK), + * K_HgH (NTK), K_TlH (NTK), K_PbH (NTK), K_BiH (NTK), + * K_HeHp (NTK), K_BeHp (NTK), K_CHp (NTK), K_NHp (NTK), + * K_OHp (NTK), K_HFp (NTK), K_NeHp (NTK), K_MgHp (NTK), + * K_AlHp (NTK), K_SiHp (NTK), K_PHp (NTK), K_SHp (NTK), + * K_HClp (NTK), K_ZnHp (NTK), K_HBrp (NTK), K_CdHp (NTK), + * K_HgHp (NTK), K_CHm (NTK), K_OHm (NTK), K_SiHm (NTK), + * K_HSm (NTK), K_CN (NTK), K_CO (NTK), K_CF (NTK), + * K_SiC (NTK), K_CP (NTK), K_CS (NTK), K_CCl (NTK), + * K_CSe (NTK), K_CBr (NTK), K_RhC (NTK), K_IrC (NTK), + * K_PtC (NTK), K_CNp (NTK), K_COp (NTK), K_CNm (NTK), + * K_CSm (NTK), K_BN (NTK), K_NO (NTK), K_NF (NTK), + * K_AlN (NTK), K_SiN (NTK), K_PN (NTK), K_NS (NTK), + * K_NCl (NTK), K_TiN (NTK), K_AsN (NTK), K_SeN (NTK), + * K_ZrN (NTK), K_NOp (NTK), K_NSp (NTK), K_LiO (NTK), + * K_BeO (NTK), K_BO (NTK), K_FO (NTK), K_NaO (NTK), + * K_MgO (NTK), K_AlO (NTK), K_SiO (NTK), K_PO (NTK), + * K_SO (NTK), K_ClO (NTK), K_KO (NTK), K_CaO (NTK), + * K_ScO (NTK), K_TiO (NTK), K_VO (NTK), K_CrO (NTK), + * K_MnO (NTK), K_FeO (NTK), K_NiO (NTK), K_CuO (NTK), + * K_GaO (NTK), K_GeO (NTK), K_AsO (NTK), K_SeO (NTK), + * K_BrO (NTK), K_RbO (NTK), K_SrO (NTK), K_YO (NTK), + * K_ZrO (NTK), K_NbO (NTK), K_InO (NTK), K_SnO (NTK), + * K_SbO (NTK), K_TeO (NTK), K_IO (NTK), K_BaO (NTK), + * K_LaO (NTK), K_TbO (NTK), K_LuO (NTK), K_HfO (NTK), + * K_TaO (NTK), K_WO (NTK), K_PtO (NTK), K_PbO (NTK), + * K_BiO (NTK), K_ThO (NTK), K_BOp (NTK), K_SiOp (NTK), + * K_POp (NTK), K_SOp (NTK), K_AsOp (NTK), K_TaOp (NTK), + * K_FeOm (NTK), K_LiF (NTK), K_BeF (NTK), K_BF (NTK), + * K_NaF (NTK), K_MgF (NTK), K_AlF (NTK), K_SiF (NTK), + * K_PF (NTK), K_SF (NTK), K_KF (NTK), K_CaF (NTK), + * K_ScF (NTK), K_MnF (NTK), K_NiF (NTK), K_CuF (NTK), + * K_ZnF (NTK), K_GaF (NTK), K_GeF (NTK), K_AsF (NTK), + * K_SeF (NTK), K_BrF (NTK), K_RbF (NTK), K_SrF (NTK), + * K_YF (NTK), K_AgF (NTK), K_CdF (NTK), K_InF (NTK), + * K_SnF (NTK), K_SbF (NTK), K_IF (NTK), K_CsF (NTK), + * K_BaF (NTK), K_LaF (NTK), K_HoF (NTK), K_YbF (NTK), + * K_LuF (NTK), K_HgF (NTK), K_TlF (NTK), K_PbF (NTK), + * K_LiNa (NTK), K_AsP (NTK), K_SbP (NTK), K_BeS (NTK), + * K_BS (NTK), K_MgS (NTK), K_AlS (NTK), K_SiS (NTK), + * K_PS (NTK), K_CaS (NTK), K_ScS (NTK), K_TiS (NTK), + * K_CrS (NTK), K_CuS (NTK), K_GeS (NTK), K_AsS (NTK), + * K_SeS (NTK), K_SrS (NTK), K_YS (NTK), K_SnS (NTK), + * K_TeS (NTK), K_BaS (NTK), K_LaS (NTK), K_PbS (NTK), + * K_BiS (NTK), K_LiCl (NTK), K_BeCl (NTK), K_BCl (NTK), + * K_NaCl (NTK), K_MgCl (NTK), K_AlCl (NTK), K_SiCl (NTK), + * K_PCl (NTK), K_KCl (NTK), K_CaCl (NTK), K_ScCl (NTK), + * K_MnCl (NTK), K_FeCl (NTK), K_CuCl (NTK), K_ZnCl (NTK), + * K_GaCl (NTK), K_GeCl (NTK), K_AsCl (NTK), K_SeCl (NTK), + * K_BrCl (NTK), K_RbCl (NTK), K_SrCl (NTK), K_YCl (NTK), + * K_AgCl (NTK), K_CdCl (NTK), K_InCl (NTK), K_SnCl (NTK), + * K_SbCl (NTK), K_ICl (NTK), K_CsCl (NTK), K_BaCl (NTK), + * K_YbCl (NTK), K_AuCl (NTK), K_HgCl (NTK), K_TlCl (NTK), + * K_PbCl (NTK), K_AlSe (NTK), K_SiSe (NTK), K_GeSe (NTK), + * K_KBr (NTK), K_SiTe (NTK), K_GeTe (NTK), K_KI (NTK) + EQUIVALENCE (TQ(1, 1),TQ_H2 ),(TQ(1, 2),TQ_Li2 ) + EQUIVALENCE (TQ(1, 3),TQ_B2 ),(TQ(1, 4),TQ_C2 ) + EQUIVALENCE (TQ(1, 5),TQ_N2 ),(TQ(1, 6),TQ_O2 ) + EQUIVALENCE (TQ(1, 7),TQ_F2 ),(TQ(1, 8),TQ_Na2 ) + EQUIVALENCE (TQ(1, 9),TQ_Mg2 ),(TQ(1, 10),TQ_Al2 ) + EQUIVALENCE (TQ(1, 11),TQ_Si2 ),(TQ(1, 12),TQ_P2 ) + EQUIVALENCE (TQ(1, 13),TQ_S2 ),(TQ(1, 14),TQ_Cl2 ) + EQUIVALENCE (TQ(1, 15),TQ_K2 ),(TQ(1, 16),TQ_Cu2 ) + EQUIVALENCE (TQ(1, 17),TQ_As2 ),(TQ(1, 18),TQ_Se2 ) + EQUIVALENCE (TQ(1, 19),TQ_Sb2 ),(TQ(1, 20),TQ_Te2 ) + EQUIVALENCE (TQ(1, 21),TQ_I2 ),(TQ(1, 22),TQ_Cs2 ) + EQUIVALENCE (TQ(1, 23),TQ_H2p ),(TQ(1, 24),TQ_He2p ) + EQUIVALENCE (TQ(1, 25),TQ_C2p ),(TQ(1, 26),TQ_N2p ) + EQUIVALENCE (TQ(1, 27),TQ_O2p ),(TQ(1, 28),TQ_Ne2p ) + EQUIVALENCE (TQ(1, 29),TQ_P2p ),(TQ(1, 30),TQ_S2p ) + EQUIVALENCE (TQ(1, 31),TQ_H2m ),(TQ(1, 32),TQ_C2m ) + EQUIVALENCE (TQ(1, 33),TQ_LiH ),(TQ(1, 34),TQ_BeH ) + EQUIVALENCE (TQ(1, 35),TQ_BH ),(TQ(1, 36),TQ_CH ) + EQUIVALENCE (TQ(1, 37),TQ_NH ),(TQ(1, 38),TQ_OH ) + EQUIVALENCE (TQ(1, 39),TQ_HF ),(TQ(1, 40),TQ_NaH ) + EQUIVALENCE (TQ(1, 41),TQ_MgH ),(TQ(1, 42),TQ_AlH ) + EQUIVALENCE (TQ(1, 43),TQ_SiH ),(TQ(1, 44),TQ_PH ) + EQUIVALENCE (TQ(1, 45),TQ_HS ),(TQ(1, 46),TQ_HCl ) + EQUIVALENCE (TQ(1, 47),TQ_KH ),(TQ(1, 48),TQ_CaH ) + EQUIVALENCE (TQ(1, 49),TQ_TiH ),(TQ(1, 50),TQ_CrH ) + EQUIVALENCE (TQ(1, 51),TQ_MnH ),(TQ(1, 52),TQ_FeH ) + EQUIVALENCE (TQ(1, 53),TQ_CoH ),(TQ(1, 54),TQ_NiH ) + EQUIVALENCE (TQ(1, 55),TQ_CuH ),(TQ(1, 56),TQ_ZnH ) + EQUIVALENCE (TQ(1, 57),TQ_GaH ),(TQ(1, 58),TQ_GeH ) + EQUIVALENCE (TQ(1, 59),TQ_AsH ),(TQ(1, 60),TQ_SeH ) + EQUIVALENCE (TQ(1, 61),TQ_HBr ),(TQ(1, 62),TQ_RbH ) + EQUIVALENCE (TQ(1, 63),TQ_SrH ),(TQ(1, 64),TQ_AgH ) + EQUIVALENCE (TQ(1, 65),TQ_CdH ),(TQ(1, 66),TQ_InH ) + EQUIVALENCE (TQ(1, 67),TQ_SnH ),(TQ(1, 68),TQ_SbH ) + EQUIVALENCE (TQ(1, 69),TQ_TeH ),(TQ(1, 70),TQ_HI ) + EQUIVALENCE (TQ(1, 71),TQ_CsH ),(TQ(1, 72),TQ_BaH ) + EQUIVALENCE (TQ(1, 73),TQ_YbH ),(TQ(1, 74),TQ_PtH ) + EQUIVALENCE (TQ(1, 75),TQ_AuH ),(TQ(1, 76),TQ_HgH ) + EQUIVALENCE (TQ(1, 77),TQ_TlH ),(TQ(1, 78),TQ_PbH ) + EQUIVALENCE (TQ(1, 79),TQ_BiH ),(TQ(1, 80),TQ_HeHp ) + EQUIVALENCE (TQ(1, 81),TQ_BeHp ),(TQ(1, 82),TQ_CHp ) + EQUIVALENCE (TQ(1, 83),TQ_NHp ),(TQ(1, 84),TQ_OHp ) + EQUIVALENCE (TQ(1, 85),TQ_HFp ),(TQ(1, 86),TQ_NeHp ) + EQUIVALENCE (TQ(1, 87),TQ_MgHp ),(TQ(1, 88),TQ_AlHp ) + EQUIVALENCE (TQ(1, 89),TQ_SiHp ),(TQ(1, 90),TQ_PHp ) + EQUIVALENCE (TQ(1, 91),TQ_SHp ),(TQ(1, 92),TQ_HClp ) + EQUIVALENCE (TQ(1, 93),TQ_ZnHp ),(TQ(1, 94),TQ_HBrp ) + EQUIVALENCE (TQ(1, 95),TQ_CdHp ),(TQ(1, 96),TQ_HgHp ) + EQUIVALENCE (TQ(1, 97),TQ_CHm ),(TQ(1, 98),TQ_OHm ) + EQUIVALENCE (TQ(1, 99),TQ_SiHm ),(TQ(1,100),TQ_HSm ) + EQUIVALENCE (TQ(1,101),TQ_CN ),(TQ(1,102),TQ_CO ) + EQUIVALENCE (TQ(1,103),TQ_CF ),(TQ(1,104),TQ_SiC ) + EQUIVALENCE (TQ(1,105),TQ_CP ),(TQ(1,106),TQ_CS ) + EQUIVALENCE (TQ(1,107),TQ_CCl ),(TQ(1,108),TQ_CSe ) + EQUIVALENCE (TQ(1,109),TQ_CBr ),(TQ(1,110),TQ_RhC ) + EQUIVALENCE (TQ(1,111),TQ_IrC ),(TQ(1,112),TQ_PtC ) + EQUIVALENCE (TQ(1,113),TQ_CNp ),(TQ(1,114),TQ_COp ) + EQUIVALENCE (TQ(1,115),TQ_CNm ),(TQ(1,116),TQ_CSm ) + EQUIVALENCE (TQ(1,117),TQ_BN ),(TQ(1,118),TQ_NO ) + EQUIVALENCE (TQ(1,119),TQ_NF ),(TQ(1,120),TQ_AlN ) + EQUIVALENCE (TQ(1,121),TQ_SiN ),(TQ(1,122),TQ_PN ) + EQUIVALENCE (TQ(1,123),TQ_NS ),(TQ(1,124),TQ_NCl ) + EQUIVALENCE (TQ(1,125),TQ_TiN ),(TQ(1,126),TQ_AsN ) + EQUIVALENCE (TQ(1,127),TQ_SeN ),(TQ(1,128),TQ_ZrN ) + EQUIVALENCE (TQ(1,129),TQ_NOp ),(TQ(1,130),TQ_NSp ) + EQUIVALENCE (TQ(1,131),TQ_LiO ),(TQ(1,132),TQ_BeO ) + EQUIVALENCE (TQ(1,133),TQ_BO ),(TQ(1,134),TQ_FO ) + EQUIVALENCE (TQ(1,135),TQ_NaO ),(TQ(1,136),TQ_MgO ) + EQUIVALENCE (TQ(1,137),TQ_AlO ),(TQ(1,138),TQ_SiO ) + EQUIVALENCE (TQ(1,139),TQ_PO ),(TQ(1,140),TQ_SO ) + EQUIVALENCE (TQ(1,141),TQ_ClO ),(TQ(1,142),TQ_KO ) + EQUIVALENCE (TQ(1,143),TQ_CaO ),(TQ(1,144),TQ_ScO ) + EQUIVALENCE (TQ(1,145),TQ_TiO ),(TQ(1,146),TQ_VO ) + EQUIVALENCE (TQ(1,147),TQ_CrO ),(TQ(1,148),TQ_MnO ) + EQUIVALENCE (TQ(1,149),TQ_FeO ),(TQ(1,150),TQ_NiO ) + EQUIVALENCE (TQ(1,151),TQ_CuO ),(TQ(1,152),TQ_GaO ) + EQUIVALENCE (TQ(1,153),TQ_GeO ),(TQ(1,154),TQ_AsO ) + EQUIVALENCE (TQ(1,155),TQ_SeO ),(TQ(1,156),TQ_BrO ) + EQUIVALENCE (TQ(1,157),TQ_RbO ),(TQ(1,158),TQ_SrO ) + EQUIVALENCE (TQ(1,159),TQ_YO ),(TQ(1,160),TQ_ZrO ) + EQUIVALENCE (TQ(1,161),TQ_NbO ),(TQ(1,162),TQ_InO ) + EQUIVALENCE (TQ(1,163),TQ_SnO ),(TQ(1,164),TQ_SbO ) + EQUIVALENCE (TQ(1,165),TQ_TeO ),(TQ(1,166),TQ_IO ) + EQUIVALENCE (TQ(1,167),TQ_BaO ),(TQ(1,168),TQ_LaO ) + EQUIVALENCE (TQ(1,169),TQ_TbO ),(TQ(1,170),TQ_LuO ) + EQUIVALENCE (TQ(1,171),TQ_HfO ),(TQ(1,172),TQ_TaO ) + EQUIVALENCE (TQ(1,173),TQ_WO ),(TQ(1,174),TQ_PtO ) + EQUIVALENCE (TQ(1,175),TQ_PbO ),(TQ(1,176),TQ_BiO ) + EQUIVALENCE (TQ(1,177),TQ_ThO ),(TQ(1,178),TQ_BOp ) + EQUIVALENCE (TQ(1,179),TQ_SiOp ),(TQ(1,180),TQ_POp ) + EQUIVALENCE (TQ(1,181),TQ_SOp ),(TQ(1,182),TQ_AsOp ) + EQUIVALENCE (TQ(1,183),TQ_TaOp ),(TQ(1,184),TQ_FeOm ) + EQUIVALENCE (TQ(1,185),TQ_LiF ),(TQ(1,186),TQ_BeF ) + EQUIVALENCE (TQ(1,187),TQ_BF ),(TQ(1,188),TQ_NaF ) + EQUIVALENCE (TQ(1,189),TQ_MgF ),(TQ(1,190),TQ_AlF ) + EQUIVALENCE (TQ(1,191),TQ_SiF ),(TQ(1,192),TQ_PF ) + EQUIVALENCE (TQ(1,193),TQ_SF ),(TQ(1,194),TQ_KF ) + EQUIVALENCE (TQ(1,195),TQ_CaF ),(TQ(1,196),TQ_ScF ) + EQUIVALENCE (TQ(1,197),TQ_MnF ),(TQ(1,198),TQ_NiF ) + EQUIVALENCE (TQ(1,199),TQ_CuF ),(TQ(1,200),TQ_ZnF ) + EQUIVALENCE (TQ(1,201),TQ_GaF ),(TQ(1,202),TQ_GeF ) + EQUIVALENCE (TQ(1,203),TQ_AsF ),(TQ(1,204),TQ_SeF ) + EQUIVALENCE (TQ(1,205),TQ_BrF ),(TQ(1,206),TQ_RbF ) + EQUIVALENCE (TQ(1,207),TQ_SrF ),(TQ(1,208),TQ_YF ) + EQUIVALENCE (TQ(1,209),TQ_AgF ),(TQ(1,210),TQ_CdF ) + EQUIVALENCE (TQ(1,211),TQ_InF ),(TQ(1,212),TQ_SnF ) + EQUIVALENCE (TQ(1,213),TQ_SbF ),(TQ(1,214),TQ_IF ) + EQUIVALENCE (TQ(1,215),TQ_CsF ),(TQ(1,216),TQ_BaF ) + EQUIVALENCE (TQ(1,217),TQ_LaF ),(TQ(1,218),TQ_HoF ) + EQUIVALENCE (TQ(1,219),TQ_YbF ),(TQ(1,220),TQ_LuF ) + EQUIVALENCE (TQ(1,221),TQ_HgF ),(TQ(1,222),TQ_TlF ) + EQUIVALENCE (TQ(1,223),TQ_PbF ),(TQ(1,224),TQ_LiNa ) + EQUIVALENCE (TQ(1,225),TQ_AsP ),(TQ(1,226),TQ_SbP ) + EQUIVALENCE (TQ(1,227),TQ_BeS ),(TQ(1,228),TQ_BS ) + EQUIVALENCE (TQ(1,229),TQ_MgS ),(TQ(1,230),TQ_AlS ) + EQUIVALENCE (TQ(1,231),TQ_SiS ),(TQ(1,232),TQ_PS ) + EQUIVALENCE (TQ(1,233),TQ_CaS ),(TQ(1,234),TQ_ScS ) + EQUIVALENCE (TQ(1,235),TQ_TiS ),(TQ(1,236),TQ_CrS ) + EQUIVALENCE (TQ(1,237),TQ_CuS ),(TQ(1,238),TQ_GeS ) + EQUIVALENCE (TQ(1,239),TQ_AsS ),(TQ(1,240),TQ_SeS ) + EQUIVALENCE (TQ(1,241),TQ_SrS ),(TQ(1,242),TQ_YS ) + EQUIVALENCE (TQ(1,243),TQ_SnS ),(TQ(1,244),TQ_TeS ) + EQUIVALENCE (TQ(1,245),TQ_BaS ),(TQ(1,246),TQ_LaS ) + EQUIVALENCE (TQ(1,247),TQ_PbS ),(TQ(1,248),TQ_BiS ) + EQUIVALENCE (TQ(1,249),TQ_LiCl ),(TQ(1,250),TQ_BeCl ) + EQUIVALENCE (TQ(1,251),TQ_BCl ),(TQ(1,252),TQ_NaCl ) + EQUIVALENCE (TQ(1,253),TQ_MgCl ),(TQ(1,254),TQ_AlCl ) + EQUIVALENCE (TQ(1,255),TQ_SiCl ),(TQ(1,256),TQ_PCl ) + EQUIVALENCE (TQ(1,257),TQ_KCl ),(TQ(1,258),TQ_CaCl ) + EQUIVALENCE (TQ(1,259),TQ_ScCl ),(TQ(1,260),TQ_MnCl ) + EQUIVALENCE (TQ(1,261),TQ_FeCl ),(TQ(1,262),TQ_CuCl ) + EQUIVALENCE (TQ(1,263),TQ_ZnCl ),(TQ(1,264),TQ_GaCl ) + EQUIVALENCE (TQ(1,265),TQ_GeCl ),(TQ(1,266),TQ_AsCl ) + EQUIVALENCE (TQ(1,267),TQ_SeCl ),(TQ(1,268),TQ_BrCl ) + EQUIVALENCE (TQ(1,269),TQ_RbCl ),(TQ(1,270),TQ_SrCl ) + EQUIVALENCE (TQ(1,271),TQ_YCl ),(TQ(1,272),TQ_AgCl ) + EQUIVALENCE (TQ(1,273),TQ_CdCl ),(TQ(1,274),TQ_InCl ) + EQUIVALENCE (TQ(1,275),TQ_SnCl ),(TQ(1,276),TQ_SbCl ) + EQUIVALENCE (TQ(1,277),TQ_ICl ),(TQ(1,278),TQ_CsCl ) + EQUIVALENCE (TQ(1,279),TQ_BaCl ),(TQ(1,280),TQ_YbCl ) + EQUIVALENCE (TQ(1,281),TQ_AuCl ),(TQ(1,282),TQ_HgCl ) + EQUIVALENCE (TQ(1,283),TQ_TlCl ),(TQ(1,284),TQ_PbCl ) + EQUIVALENCE (TQ(1,285),TQ_AlSe ),(TQ(1,286),TQ_SiSe ) + EQUIVALENCE (TQ(1,287),TQ_GeSe ),(TQ(1,288),TQ_KBr ) + EQUIVALENCE (TQ(1,289),TQ_SiTe ),(TQ(1,290),TQ_GeTe ) + EQUIVALENCE (TQ(1,291),TQ_KI ) + EQUIVALENCE ( Q(1, 1), Q_H2 ),( Q(1, 2), Q_Li2 ) + EQUIVALENCE ( Q(1, 3), Q_B2 ),( Q(1, 4), Q_C2 ) + EQUIVALENCE ( Q(1, 5), Q_N2 ),( Q(1, 6), Q_O2 ) + EQUIVALENCE ( Q(1, 7), Q_F2 ),( Q(1, 8), Q_Na2 ) + EQUIVALENCE ( Q(1, 9), Q_Mg2 ),( Q(1, 10), Q_Al2 ) + EQUIVALENCE ( Q(1, 11), Q_Si2 ),( Q(1, 12), Q_P2 ) + EQUIVALENCE ( Q(1, 13), Q_S2 ),( Q(1, 14), Q_Cl2 ) + EQUIVALENCE ( Q(1, 15), Q_K2 ),( Q(1, 16), Q_Cu2 ) + EQUIVALENCE ( Q(1, 17), Q_As2 ),( Q(1, 18), Q_Se2 ) + EQUIVALENCE ( Q(1, 19), Q_Sb2 ),( Q(1, 20), Q_Te2 ) + EQUIVALENCE ( Q(1, 21), Q_I2 ),( Q(1, 22), Q_Cs2 ) + EQUIVALENCE ( Q(1, 23), Q_H2p ),( Q(1, 24), Q_He2p ) + EQUIVALENCE ( Q(1, 25), Q_C2p ),( Q(1, 26), Q_N2p ) + EQUIVALENCE ( Q(1, 27), Q_O2p ),( Q(1, 28), Q_Ne2p ) + EQUIVALENCE ( Q(1, 29), Q_P2p ),( Q(1, 30), Q_S2p ) + EQUIVALENCE ( Q(1, 31), Q_H2m ),( Q(1, 32), Q_C2m ) + EQUIVALENCE ( Q(1, 33), Q_LiH ),( Q(1, 34), Q_BeH ) + EQUIVALENCE ( Q(1, 35), Q_BH ),( Q(1, 36), Q_CH ) + EQUIVALENCE ( Q(1, 37), Q_NH ),( Q(1, 38), Q_OH ) + EQUIVALENCE ( Q(1, 39), Q_HF ),( Q(1, 40), Q_NaH ) + EQUIVALENCE ( Q(1, 41), Q_MgH ),( Q(1, 42), Q_AlH ) + EQUIVALENCE ( Q(1, 43), Q_SiH ),( Q(1, 44), Q_PH ) + EQUIVALENCE ( Q(1, 45), Q_HS ),( Q(1, 46), Q_HCl ) + EQUIVALENCE ( Q(1, 47), Q_KH ),( Q(1, 48), Q_CaH ) + EQUIVALENCE ( Q(1, 49), Q_TiH ),( Q(1, 50), Q_CrH ) + EQUIVALENCE ( Q(1, 51), Q_MnH ),( Q(1, 52), Q_FeH ) + EQUIVALENCE ( Q(1, 53), Q_CoH ),( Q(1, 54), Q_NiH ) + EQUIVALENCE ( Q(1, 55), Q_CuH ),( Q(1, 56), Q_ZnH ) + EQUIVALENCE ( Q(1, 57), Q_GaH ),( Q(1, 58), Q_GeH ) + EQUIVALENCE ( Q(1, 59), Q_AsH ),( Q(1, 60), Q_SeH ) + EQUIVALENCE ( Q(1, 61), Q_HBr ),( Q(1, 62), Q_RbH ) + EQUIVALENCE ( Q(1, 63), Q_SrH ),( Q(1, 64), Q_AgH ) + EQUIVALENCE ( Q(1, 65), Q_CdH ),( Q(1, 66), Q_InH ) + EQUIVALENCE ( Q(1, 67), Q_SnH ),( Q(1, 68), Q_SbH ) + EQUIVALENCE ( Q(1, 69), Q_TeH ),( Q(1, 70), Q_HI ) + EQUIVALENCE ( Q(1, 71), Q_CsH ),( Q(1, 72), Q_BaH ) + EQUIVALENCE ( Q(1, 73), Q_YbH ),( Q(1, 74), Q_PtH ) + EQUIVALENCE ( Q(1, 75), Q_AuH ),( Q(1, 76), Q_HgH ) + EQUIVALENCE ( Q(1, 77), Q_TlH ),( Q(1, 78), Q_PbH ) + EQUIVALENCE ( Q(1, 79), Q_BiH ),( Q(1, 80), Q_HeHp ) + EQUIVALENCE ( Q(1, 81), Q_BeHp ),( Q(1, 82), Q_CHp ) + EQUIVALENCE ( Q(1, 83), Q_NHp ),( Q(1, 84), Q_OHp ) + EQUIVALENCE ( Q(1, 85), Q_HFp ),( Q(1, 86), Q_NeHp ) + EQUIVALENCE ( Q(1, 87), Q_MgHp ),( Q(1, 88), Q_AlHp ) + EQUIVALENCE ( Q(1, 89), Q_SiHp ),( Q(1, 90), Q_PHp ) + EQUIVALENCE ( Q(1, 91), Q_SHp ),( Q(1, 92), Q_HClp ) + EQUIVALENCE ( Q(1, 93), Q_ZnHp ),( Q(1, 94), Q_HBrp ) + EQUIVALENCE ( Q(1, 95), Q_CdHp ),( Q(1, 96), Q_HgHp ) + EQUIVALENCE ( Q(1, 97), Q_CHm ),( Q(1, 98), Q_OHm ) + EQUIVALENCE ( Q(1, 99), Q_SiHm ),( Q(1,100), Q_HSm ) + EQUIVALENCE ( Q(1,101), Q_CN ),( Q(1,102), Q_CO ) + EQUIVALENCE ( Q(1,103), Q_CF ),( Q(1,104), Q_SiC ) + EQUIVALENCE ( Q(1,105), Q_CP ),( Q(1,106), Q_CS ) + EQUIVALENCE ( Q(1,107), Q_CCl ),( Q(1,108), Q_CSe ) + EQUIVALENCE ( Q(1,109), Q_CBr ),( Q(1,110), Q_RhC ) + EQUIVALENCE ( Q(1,111), Q_IrC ),( Q(1,112), Q_PtC ) + EQUIVALENCE ( Q(1,113), Q_CNp ),( Q(1,114), Q_COp ) + EQUIVALENCE ( Q(1,115), Q_CNm ),( Q(1,116), Q_CSm ) + EQUIVALENCE ( Q(1,117), Q_BN ),( Q(1,118), Q_NO ) + EQUIVALENCE ( Q(1,119), Q_NF ),( Q(1,120), Q_AlN ) + EQUIVALENCE ( Q(1,121), Q_SiN ),( Q(1,122), Q_PN ) + EQUIVALENCE ( Q(1,123), Q_NS ),( Q(1,124), Q_NCl ) + EQUIVALENCE ( Q(1,125), Q_TiN ),( Q(1,126), Q_AsN ) + EQUIVALENCE ( Q(1,127), Q_SeN ),( Q(1,128), Q_ZrN ) + EQUIVALENCE ( Q(1,129), Q_NOp ),( Q(1,130), Q_NSp ) + EQUIVALENCE ( Q(1,131), Q_LiO ),( Q(1,132), Q_BeO ) + EQUIVALENCE ( Q(1,133), Q_BO ),( Q(1,134), Q_FO ) + EQUIVALENCE ( Q(1,135), Q_NaO ),( Q(1,136), Q_MgO ) + EQUIVALENCE ( Q(1,137), Q_AlO ),( Q(1,138), Q_SiO ) + EQUIVALENCE ( Q(1,139), Q_PO ),( Q(1,140), Q_SO ) + EQUIVALENCE ( Q(1,141), Q_ClO ),( Q(1,142), Q_KO ) + EQUIVALENCE ( Q(1,143), Q_CaO ),( Q(1,144), Q_ScO ) + EQUIVALENCE ( Q(1,145), Q_TiO ),( Q(1,146), Q_VO ) + EQUIVALENCE ( Q(1,147), Q_CrO ),( Q(1,148), Q_MnO ) + EQUIVALENCE ( Q(1,149), Q_FeO ),( Q(1,150), Q_NiO ) + EQUIVALENCE ( Q(1,151), Q_CuO ),( Q(1,152), Q_GaO ) + EQUIVALENCE ( Q(1,153), Q_GeO ),( Q(1,154), Q_AsO ) + EQUIVALENCE ( Q(1,155), Q_SeO ),( Q(1,156), Q_BrO ) + EQUIVALENCE ( Q(1,157), Q_RbO ),( Q(1,158), Q_SrO ) + EQUIVALENCE ( Q(1,159), Q_YO ),( Q(1,160), Q_ZrO ) + EQUIVALENCE ( Q(1,161), Q_NbO ),( Q(1,162), Q_InO ) + EQUIVALENCE ( Q(1,163), Q_SnO ),( Q(1,164), Q_SbO ) + EQUIVALENCE ( Q(1,165), Q_TeO ),( Q(1,166), Q_IO ) + EQUIVALENCE ( Q(1,167), Q_BaO ),( Q(1,168), Q_LaO ) + EQUIVALENCE ( Q(1,169), Q_TbO ),( Q(1,170), Q_LuO ) + EQUIVALENCE ( Q(1,171), Q_HfO ),( Q(1,172), Q_TaO ) + EQUIVALENCE ( Q(1,173), Q_WO ),( Q(1,174), Q_PtO ) + EQUIVALENCE ( Q(1,175), Q_PbO ),( Q(1,176), Q_BiO ) + EQUIVALENCE ( Q(1,177), Q_ThO ),( Q(1,178), Q_BOp ) + EQUIVALENCE ( Q(1,179), Q_SiOp ),( Q(1,180), Q_POp ) + EQUIVALENCE ( Q(1,181), Q_SOp ),( Q(1,182), Q_AsOp ) + EQUIVALENCE ( Q(1,183), Q_TaOp ),( Q(1,184), Q_FeOm ) + EQUIVALENCE ( Q(1,185), Q_LiF ),( Q(1,186), Q_BeF ) + EQUIVALENCE ( Q(1,187), Q_BF ),( Q(1,188), Q_NaF ) + EQUIVALENCE ( Q(1,189), Q_MgF ),( Q(1,190), Q_AlF ) + EQUIVALENCE ( Q(1,191), Q_SiF ),( Q(1,192), Q_PF ) + EQUIVALENCE ( Q(1,193), Q_SF ),( Q(1,194), Q_KF ) + EQUIVALENCE ( Q(1,195), Q_CaF ),( Q(1,196), Q_ScF ) + EQUIVALENCE ( Q(1,197), Q_MnF ),( Q(1,198), Q_NiF ) + EQUIVALENCE ( Q(1,199), Q_CuF ),( Q(1,200), Q_ZnF ) + EQUIVALENCE ( Q(1,201), Q_GaF ),( Q(1,202), Q_GeF ) + EQUIVALENCE ( Q(1,203), Q_AsF ),( Q(1,204), Q_SeF ) + EQUIVALENCE ( Q(1,205), Q_BrF ),( Q(1,206), Q_RbF ) + EQUIVALENCE ( Q(1,207), Q_SrF ),( Q(1,208), Q_YF ) + EQUIVALENCE ( Q(1,209), Q_AgF ),( Q(1,210), Q_CdF ) + EQUIVALENCE ( Q(1,211), Q_InF ),( Q(1,212), Q_SnF ) + EQUIVALENCE ( Q(1,213), Q_SbF ),( Q(1,214), Q_IF ) + EQUIVALENCE ( Q(1,215), Q_CsF ),( Q(1,216), Q_BaF ) + EQUIVALENCE ( Q(1,217), Q_LaF ),( Q(1,218), Q_HoF ) + EQUIVALENCE ( Q(1,219), Q_YbF ),( Q(1,220), Q_LuF ) + EQUIVALENCE ( Q(1,221), Q_HgF ),( Q(1,222), Q_TlF ) + EQUIVALENCE ( Q(1,223), Q_PbF ),( Q(1,224), Q_LiNa ) + EQUIVALENCE ( Q(1,225), Q_AsP ),( Q(1,226), Q_SbP ) + EQUIVALENCE ( Q(1,227), Q_BeS ),( Q(1,228), Q_BS ) + EQUIVALENCE ( Q(1,229), Q_MgS ),( Q(1,230), Q_AlS ) + EQUIVALENCE ( Q(1,231), Q_SiS ),( Q(1,232), Q_PS ) + EQUIVALENCE ( Q(1,233), Q_CaS ),( Q(1,234), Q_ScS ) + EQUIVALENCE ( Q(1,235), Q_TiS ),( Q(1,236), Q_CrS ) + EQUIVALENCE ( Q(1,237), Q_CuS ),( Q(1,238), Q_GeS ) + EQUIVALENCE ( Q(1,239), Q_AsS ),( Q(1,240), Q_SeS ) + EQUIVALENCE ( Q(1,241), Q_SrS ),( Q(1,242), Q_YS ) + EQUIVALENCE ( Q(1,243), Q_SnS ),( Q(1,244), Q_TeS ) + EQUIVALENCE ( Q(1,245), Q_BaS ),( Q(1,246), Q_LaS ) + EQUIVALENCE ( Q(1,247), Q_PbS ),( Q(1,248), Q_BiS ) + EQUIVALENCE ( Q(1,249), Q_LiCl ),( Q(1,250), Q_BeCl ) + EQUIVALENCE ( Q(1,251), Q_BCl ),( Q(1,252), Q_NaCl ) + EQUIVALENCE ( Q(1,253), Q_MgCl ),( Q(1,254), Q_AlCl ) + EQUIVALENCE ( Q(1,255), Q_SiCl ),( Q(1,256), Q_PCl ) + EQUIVALENCE ( Q(1,257), Q_KCl ),( Q(1,258), Q_CaCl ) + EQUIVALENCE ( Q(1,259), Q_ScCl ),( Q(1,260), Q_MnCl ) + EQUIVALENCE ( Q(1,261), Q_FeCl ),( Q(1,262), Q_CuCl ) + EQUIVALENCE ( Q(1,263), Q_ZnCl ),( Q(1,264), Q_GaCl ) + EQUIVALENCE ( Q(1,265), Q_GeCl ),( Q(1,266), Q_AsCl ) + EQUIVALENCE ( Q(1,267), Q_SeCl ),( Q(1,268), Q_BrCl ) + EQUIVALENCE ( Q(1,269), Q_RbCl ),( Q(1,270), Q_SrCl ) + EQUIVALENCE ( Q(1,271), Q_YCl ),( Q(1,272), Q_AgCl ) + EQUIVALENCE ( Q(1,273), Q_CdCl ),( Q(1,274), Q_InCl ) + EQUIVALENCE ( Q(1,275), Q_SnCl ),( Q(1,276), Q_SbCl ) + EQUIVALENCE ( Q(1,277), Q_ICl ),( Q(1,278), Q_CsCl ) + EQUIVALENCE ( Q(1,279), Q_BaCl ),( Q(1,280), Q_YbCl ) + EQUIVALENCE ( Q(1,281), Q_AuCl ),( Q(1,282), Q_HgCl ) + EQUIVALENCE ( Q(1,283), Q_TlCl ),( Q(1,284), Q_PbCl ) + EQUIVALENCE ( Q(1,285), Q_AlSe ),( Q(1,286), Q_SiSe ) + EQUIVALENCE ( Q(1,287), Q_GeSe ),( Q(1,288), Q_KBr ) + EQUIVALENCE ( Q(1,289), Q_SiTe ),( Q(1,290), Q_GeTe ) + EQUIVALENCE ( Q(1,291), Q_KI ) + EQUIVALENCE (TK(1, 1),TK_H2 ),(TK(1, 2),TK_Li2 ) + EQUIVALENCE (TK(1, 3),TK_B2 ),(TK(1, 4),TK_C2 ) + EQUIVALENCE (TK(1, 5),TK_N2 ),(TK(1, 6),TK_O2 ) + EQUIVALENCE (TK(1, 7),TK_F2 ),(TK(1, 8),TK_Na2 ) + EQUIVALENCE (TK(1, 9),TK_Mg2 ),(TK(1, 10),TK_Al2 ) + EQUIVALENCE (TK(1, 11),TK_Si2 ),(TK(1, 12),TK_P2 ) + EQUIVALENCE (TK(1, 13),TK_S2 ),(TK(1, 14),TK_Cl2 ) + EQUIVALENCE (TK(1, 15),TK_K2 ),(TK(1, 16),TK_Cu2 ) + EQUIVALENCE (TK(1, 17),TK_As2 ),(TK(1, 18),TK_Se2 ) + EQUIVALENCE (TK(1, 19),TK_Sb2 ),(TK(1, 20),TK_Te2 ) + EQUIVALENCE (TK(1, 21),TK_I2 ),(TK(1, 22),TK_Cs2 ) + EQUIVALENCE (TK(1, 23),TK_H2p ),(TK(1, 24),TK_He2p ) + EQUIVALENCE (TK(1, 25),TK_C2p ),(TK(1, 26),TK_N2p ) + EQUIVALENCE (TK(1, 27),TK_O2p ),(TK(1, 28),TK_Ne2p ) + EQUIVALENCE (TK(1, 29),TK_P2p ),(TK(1, 30),TK_S2p ) + EQUIVALENCE (TK(1, 31),TK_H2m ),(TK(1, 32),TK_C2m ) + EQUIVALENCE (TK(1, 33),TK_LiH ),(TK(1, 34),TK_BeH ) + EQUIVALENCE (TK(1, 35),TK_BH ),(TK(1, 36),TK_CH ) + EQUIVALENCE (TK(1, 37),TK_NH ),(TK(1, 38),TK_OH ) + EQUIVALENCE (TK(1, 39),TK_HF ),(TK(1, 40),TK_NaH ) + EQUIVALENCE (TK(1, 41),TK_MgH ),(TK(1, 42),TK_AlH ) + EQUIVALENCE (TK(1, 43),TK_SiH ),(TK(1, 44),TK_PH ) + EQUIVALENCE (TK(1, 45),TK_HS ),(TK(1, 46),TK_HCl ) + EQUIVALENCE (TK(1, 47),TK_KH ),(TK(1, 48),TK_CaH ) + EQUIVALENCE (TK(1, 49),TK_TiH ),(TK(1, 50),TK_CrH ) + EQUIVALENCE (TK(1, 51),TK_MnH ),(TK(1, 52),TK_FeH ) + EQUIVALENCE (TK(1, 53),TK_CoH ),(TK(1, 54),TK_NiH ) + EQUIVALENCE (TK(1, 55),TK_CuH ),(TK(1, 56),TK_ZnH ) + EQUIVALENCE (TK(1, 57),TK_GaH ),(TK(1, 58),TK_GeH ) + EQUIVALENCE (TK(1, 59),TK_AsH ),(TK(1, 60),TK_SeH ) + EQUIVALENCE (TK(1, 61),TK_HBr ),(TK(1, 62),TK_RbH ) + EQUIVALENCE (TK(1, 63),TK_SrH ),(TK(1, 64),TK_AgH ) + EQUIVALENCE (TK(1, 65),TK_CdH ),(TK(1, 66),TK_InH ) + EQUIVALENCE (TK(1, 67),TK_SnH ),(TK(1, 68),TK_SbH ) + EQUIVALENCE (TK(1, 69),TK_TeH ),(TK(1, 70),TK_HI ) + EQUIVALENCE (TK(1, 71),TK_CsH ),(TK(1, 72),TK_BaH ) + EQUIVALENCE (TK(1, 73),TK_YbH ),(TK(1, 74),TK_PtH ) + EQUIVALENCE (TK(1, 75),TK_AuH ),(TK(1, 76),TK_HgH ) + EQUIVALENCE (TK(1, 77),TK_TlH ),(TK(1, 78),TK_PbH ) + EQUIVALENCE (TK(1, 79),TK_BiH ),(TK(1, 80),TK_HeHp ) + EQUIVALENCE (TK(1, 81),TK_BeHp ),(TK(1, 82),TK_CHp ) + EQUIVALENCE (TK(1, 83),TK_NHp ),(TK(1, 84),TK_OHp ) + EQUIVALENCE (TK(1, 85),TK_HFp ),(TK(1, 86),TK_NeHp ) + EQUIVALENCE (TK(1, 87),TK_MgHp ),(TK(1, 88),TK_AlHp ) + EQUIVALENCE (TK(1, 89),TK_SiHp ),(TK(1, 90),TK_PHp ) + EQUIVALENCE (TK(1, 91),TK_SHp ),(TK(1, 92),TK_HClp ) + EQUIVALENCE (TK(1, 93),TK_ZnHp ),(TK(1, 94),TK_HBrp ) + EQUIVALENCE (TK(1, 95),TK_CdHp ),(TK(1, 96),TK_HgHp ) + EQUIVALENCE (TK(1, 97),TK_CHm ),(TK(1, 98),TK_OHm ) + EQUIVALENCE (TK(1, 99),TK_SiHm ),(TK(1,100),TK_HSm ) + EQUIVALENCE (TK(1,101),TK_CN ),(TK(1,102),TK_CO ) + EQUIVALENCE (TK(1,103),TK_CF ),(TK(1,104),TK_SiC ) + EQUIVALENCE (TK(1,105),TK_CP ),(TK(1,106),TK_CS ) + EQUIVALENCE (TK(1,107),TK_CCl ),(TK(1,108),TK_CSe ) + EQUIVALENCE (TK(1,109),TK_CBr ),(TK(1,110),TK_RhC ) + EQUIVALENCE (TK(1,111),TK_IrC ),(TK(1,112),TK_PtC ) + EQUIVALENCE (TK(1,113),TK_CNp ),(TK(1,114),TK_COp ) + EQUIVALENCE (TK(1,115),TK_CNm ),(TK(1,116),TK_CSm ) + EQUIVALENCE (TK(1,117),TK_BN ),(TK(1,118),TK_NO ) + EQUIVALENCE (TK(1,119),TK_NF ),(TK(1,120),TK_AlN ) + EQUIVALENCE (TK(1,121),TK_SiN ),(TK(1,122),TK_PN ) + EQUIVALENCE (TK(1,123),TK_NS ),(TK(1,124),TK_NCl ) + EQUIVALENCE (TK(1,125),TK_TiN ),(TK(1,126),TK_AsN ) + EQUIVALENCE (TK(1,127),TK_SeN ),(TK(1,128),TK_ZrN ) + EQUIVALENCE (TK(1,129),TK_NOp ),(TK(1,130),TK_NSp ) + EQUIVALENCE (TK(1,131),TK_LiO ),(TK(1,132),TK_BeO ) + EQUIVALENCE (TK(1,133),TK_BO ),(TK(1,134),TK_FO ) + EQUIVALENCE (TK(1,135),TK_NaO ),(TK(1,136),TK_MgO ) + EQUIVALENCE (TK(1,137),TK_AlO ),(TK(1,138),TK_SiO ) + EQUIVALENCE (TK(1,139),TK_PO ),(TK(1,140),TK_SO ) + EQUIVALENCE (TK(1,141),TK_ClO ),(TK(1,142),TK_KO ) + EQUIVALENCE (TK(1,143),TK_CaO ),(TK(1,144),TK_ScO ) + EQUIVALENCE (TK(1,145),TK_TiO ),(TK(1,146),TK_VO ) + EQUIVALENCE (TK(1,147),TK_CrO ),(TK(1,148),TK_MnO ) + EQUIVALENCE (TK(1,149),TK_FeO ),(TK(1,150),TK_NiO ) + EQUIVALENCE (TK(1,151),TK_CuO ),(TK(1,152),TK_GaO ) + EQUIVALENCE (TK(1,153),TK_GeO ),(TK(1,154),TK_AsO ) + EQUIVALENCE (TK(1,155),TK_SeO ),(TK(1,156),TK_BrO ) + EQUIVALENCE (TK(1,157),TK_RbO ),(TK(1,158),TK_SrO ) + EQUIVALENCE (TK(1,159),TK_YO ),(TK(1,160),TK_ZrO ) + EQUIVALENCE (TK(1,161),TK_NbO ),(TK(1,162),TK_InO ) + EQUIVALENCE (TK(1,163),TK_SnO ),(TK(1,164),TK_SbO ) + EQUIVALENCE (TK(1,165),TK_TeO ),(TK(1,166),TK_IO ) + EQUIVALENCE (TK(1,167),TK_BaO ),(TK(1,168),TK_LaO ) + EQUIVALENCE (TK(1,169),TK_TbO ),(TK(1,170),TK_LuO ) + EQUIVALENCE (TK(1,171),TK_HfO ),(TK(1,172),TK_TaO ) + EQUIVALENCE (TK(1,173),TK_WO ),(TK(1,174),TK_PtO ) + EQUIVALENCE (TK(1,175),TK_PbO ),(TK(1,176),TK_BiO ) + EQUIVALENCE (TK(1,177),TK_ThO ),(TK(1,178),TK_BOp ) + EQUIVALENCE (TK(1,179),TK_SiOp ),(TK(1,180),TK_POp ) + EQUIVALENCE (TK(1,181),TK_SOp ),(TK(1,182),TK_AsOp ) + EQUIVALENCE (TK(1,183),TK_TaOp ),(TK(1,184),TK_FeOm ) + EQUIVALENCE (TK(1,185),TK_LiF ),(TK(1,186),TK_BeF ) + EQUIVALENCE (TK(1,187),TK_BF ),(TK(1,188),TK_NaF ) + EQUIVALENCE (TK(1,189),TK_MgF ),(TK(1,190),TK_AlF ) + EQUIVALENCE (TK(1,191),TK_SiF ),(TK(1,192),TK_PF ) + EQUIVALENCE (TK(1,193),TK_SF ),(TK(1,194),TK_KF ) + EQUIVALENCE (TK(1,195),TK_CaF ),(TK(1,196),TK_ScF ) + EQUIVALENCE (TK(1,197),TK_MnF ),(TK(1,198),TK_NiF ) + EQUIVALENCE (TK(1,199),TK_CuF ),(TK(1,200),TK_ZnF ) + EQUIVALENCE (TK(1,201),TK_GaF ),(TK(1,202),TK_GeF ) + EQUIVALENCE (TK(1,203),TK_AsF ),(TK(1,204),TK_SeF ) + EQUIVALENCE (TK(1,205),TK_BrF ),(TK(1,206),TK_RbF ) + EQUIVALENCE (TK(1,207),TK_SrF ),(TK(1,208),TK_YF ) + EQUIVALENCE (TK(1,209),TK_AgF ),(TK(1,210),TK_CdF ) + EQUIVALENCE (TK(1,211),TK_InF ),(TK(1,212),TK_SnF ) + EQUIVALENCE (TK(1,213),TK_SbF ),(TK(1,214),TK_IF ) + EQUIVALENCE (TK(1,215),TK_CsF ),(TK(1,216),TK_BaF ) + EQUIVALENCE (TK(1,217),TK_LaF ),(TK(1,218),TK_HoF ) + EQUIVALENCE (TK(1,219),TK_YbF ),(TK(1,220),TK_LuF ) + EQUIVALENCE (TK(1,221),TK_HgF ),(TK(1,222),TK_TlF ) + EQUIVALENCE (TK(1,223),TK_PbF ),(TK(1,224),TK_LiNa ) + EQUIVALENCE (TK(1,225),TK_AsP ),(TK(1,226),TK_SbP ) + EQUIVALENCE (TK(1,227),TK_BeS ),(TK(1,228),TK_BS ) + EQUIVALENCE (TK(1,229),TK_MgS ),(TK(1,230),TK_AlS ) + EQUIVALENCE (TK(1,231),TK_SiS ),(TK(1,232),TK_PS ) + EQUIVALENCE (TK(1,233),TK_CaS ),(TK(1,234),TK_ScS ) + EQUIVALENCE (TK(1,235),TK_TiS ),(TK(1,236),TK_CrS ) + EQUIVALENCE (TK(1,237),TK_CuS ),(TK(1,238),TK_GeS ) + EQUIVALENCE (TK(1,239),TK_AsS ),(TK(1,240),TK_SeS ) + EQUIVALENCE (TK(1,241),TK_SrS ),(TK(1,242),TK_YS ) + EQUIVALENCE (TK(1,243),TK_SnS ),(TK(1,244),TK_TeS ) + EQUIVALENCE (TK(1,245),TK_BaS ),(TK(1,246),TK_LaS ) + EQUIVALENCE (TK(1,247),TK_PbS ),(TK(1,248),TK_BiS ) + EQUIVALENCE (TK(1,249),TK_LiCl ),(TK(1,250),TK_BeCl ) + EQUIVALENCE (TK(1,251),TK_BCl ),(TK(1,252),TK_NaCl ) + EQUIVALENCE (TK(1,253),TK_MgCl ),(TK(1,254),TK_AlCl ) + EQUIVALENCE (TK(1,255),TK_SiCl ),(TK(1,256),TK_PCl ) + EQUIVALENCE (TK(1,257),TK_KCl ),(TK(1,258),TK_CaCl ) + EQUIVALENCE (TK(1,259),TK_ScCl ),(TK(1,260),TK_MnCl ) + EQUIVALENCE (TK(1,261),TK_FeCl ),(TK(1,262),TK_CuCl ) + EQUIVALENCE (TK(1,263),TK_ZnCl ),(TK(1,264),TK_GaCl ) + EQUIVALENCE (TK(1,265),TK_GeCl ),(TK(1,266),TK_AsCl ) + EQUIVALENCE (TK(1,267),TK_SeCl ),(TK(1,268),TK_BrCl ) + EQUIVALENCE (TK(1,269),TK_RbCl ),(TK(1,270),TK_SrCl ) + EQUIVALENCE (TK(1,271),TK_YCl ),(TK(1,272),TK_AgCl ) + EQUIVALENCE (TK(1,273),TK_CdCl ),(TK(1,274),TK_InCl ) + EQUIVALENCE (TK(1,275),TK_SnCl ),(TK(1,276),TK_SbCl ) + EQUIVALENCE (TK(1,277),TK_ICl ),(TK(1,278),TK_CsCl ) + EQUIVALENCE (TK(1,279),TK_BaCl ),(TK(1,280),TK_YbCl ) + EQUIVALENCE (TK(1,281),TK_AuCl ),(TK(1,282),TK_HgCl ) + EQUIVALENCE (TK(1,283),TK_TlCl ),(TK(1,284),TK_PbCl ) + EQUIVALENCE (TK(1,285),TK_AlSe ),(TK(1,286),TK_SiSe ) + EQUIVALENCE (TK(1,287),TK_GeSe ),(TK(1,288),TK_KBr ) + EQUIVALENCE (TK(1,289),TK_SiTe ),(TK(1,290),TK_GeTe ) + EQUIVALENCE (TK(1,291),TK_KI ) + EQUIVALENCE ( K(1, 1), K_H2 ),( K(1, 2), K_Li2 ) + EQUIVALENCE ( K(1, 3), K_B2 ),( K(1, 4), K_C2 ) + EQUIVALENCE ( K(1, 5), K_N2 ),( K(1, 6), K_O2 ) + EQUIVALENCE ( K(1, 7), K_F2 ),( K(1, 8), K_Na2 ) + EQUIVALENCE ( K(1, 9), K_Mg2 ),( K(1, 10), K_Al2 ) + EQUIVALENCE ( K(1, 11), K_Si2 ),( K(1, 12), K_P2 ) + EQUIVALENCE ( K(1, 13), K_S2 ),( K(1, 14), K_Cl2 ) + EQUIVALENCE ( K(1, 15), K_K2 ),( K(1, 16), K_Cu2 ) + EQUIVALENCE ( K(1, 17), K_As2 ),( K(1, 18), K_Se2 ) + EQUIVALENCE ( K(1, 19), K_Sb2 ),( K(1, 20), K_Te2 ) + EQUIVALENCE ( K(1, 21), K_I2 ),( K(1, 22), K_Cs2 ) + EQUIVALENCE ( K(1, 23), K_H2p ),( K(1, 24), K_He2p ) + EQUIVALENCE ( K(1, 25), K_C2p ),( K(1, 26), K_N2p ) + EQUIVALENCE ( K(1, 27), K_O2p ),( K(1, 28), K_Ne2p ) + EQUIVALENCE ( K(1, 29), K_P2p ),( K(1, 30), K_S2p ) + EQUIVALENCE ( K(1, 31), K_H2m ),( K(1, 32), K_C2m ) + EQUIVALENCE ( K(1, 33), K_LiH ),( K(1, 34), K_BeH ) + EQUIVALENCE ( K(1, 35), K_BH ),( K(1, 36), K_CH ) + EQUIVALENCE ( K(1, 37), K_NH ),( K(1, 38), K_OH ) + EQUIVALENCE ( K(1, 39), K_HF ),( K(1, 40), K_NaH ) + EQUIVALENCE ( K(1, 41), K_MgH ),( K(1, 42), K_AlH ) + EQUIVALENCE ( K(1, 43), K_SiH ),( K(1, 44), K_PH ) + EQUIVALENCE ( K(1, 45), K_HS ),( K(1, 46), K_HCl ) + EQUIVALENCE ( K(1, 47), K_KH ),( K(1, 48), K_CaH ) + EQUIVALENCE ( K(1, 49), K_TiH ),( K(1, 50), K_CrH ) + EQUIVALENCE ( K(1, 51), K_MnH ),( K(1, 52), K_FeH ) + EQUIVALENCE ( K(1, 53), K_CoH ),( K(1, 54), K_NiH ) + EQUIVALENCE ( K(1, 55), K_CuH ),( K(1, 56), K_ZnH ) + EQUIVALENCE ( K(1, 57), K_GaH ),( K(1, 58), K_GeH ) + EQUIVALENCE ( K(1, 59), K_AsH ),( K(1, 60), K_SeH ) + EQUIVALENCE ( K(1, 61), K_HBr ),( K(1, 62), K_RbH ) + EQUIVALENCE ( K(1, 63), K_SrH ),( K(1, 64), K_AgH ) + EQUIVALENCE ( K(1, 65), K_CdH ),( K(1, 66), K_InH ) + EQUIVALENCE ( K(1, 67), K_SnH ),( K(1, 68), K_SbH ) + EQUIVALENCE ( K(1, 69), K_TeH ),( K(1, 70), K_HI ) + EQUIVALENCE ( K(1, 71), K_CsH ),( K(1, 72), K_BaH ) + EQUIVALENCE ( K(1, 73), K_YbH ),( K(1, 74), K_PtH ) + EQUIVALENCE ( K(1, 75), K_AuH ),( K(1, 76), K_HgH ) + EQUIVALENCE ( K(1, 77), K_TlH ),( K(1, 78), K_PbH ) + EQUIVALENCE ( K(1, 79), K_BiH ),( K(1, 80), K_HeHp ) + EQUIVALENCE ( K(1, 81), K_BeHp ),( K(1, 82), K_CHp ) + EQUIVALENCE ( K(1, 83), K_NHp ),( K(1, 84), K_OHp ) + EQUIVALENCE ( K(1, 85), K_HFp ),( K(1, 86), K_NeHp ) + EQUIVALENCE ( K(1, 87), K_MgHp ),( K(1, 88), K_AlHp ) + EQUIVALENCE ( K(1, 89), K_SiHp ),( K(1, 90), K_PHp ) + EQUIVALENCE ( K(1, 91), K_SHp ),( K(1, 92), K_HClp ) + EQUIVALENCE ( K(1, 93), K_ZnHp ),( K(1, 94), K_HBrp ) + EQUIVALENCE ( K(1, 95), K_CdHp ),( K(1, 96), K_HgHp ) + EQUIVALENCE ( K(1, 97), K_CHm ),( K(1, 98), K_OHm ) + EQUIVALENCE ( K(1, 99), K_SiHm ),( K(1,100), K_HSm ) + EQUIVALENCE ( K(1,101), K_CN ),( K(1,102), K_CO ) + EQUIVALENCE ( K(1,103), K_CF ),( K(1,104), K_SiC ) + EQUIVALENCE ( K(1,105), K_CP ),( K(1,106), K_CS ) + EQUIVALENCE ( K(1,107), K_CCl ),( K(1,108), K_CSe ) + EQUIVALENCE ( K(1,109), K_CBr ),( K(1,110), K_RhC ) + EQUIVALENCE ( K(1,111), K_IrC ),( K(1,112), K_PtC ) + EQUIVALENCE ( K(1,113), K_CNp ),( K(1,114), K_COp ) + EQUIVALENCE ( K(1,115), K_CNm ),( K(1,116), K_CSm ) + EQUIVALENCE ( K(1,117), K_BN ),( K(1,118), K_NO ) + EQUIVALENCE ( K(1,119), K_NF ),( K(1,120), K_AlN ) + EQUIVALENCE ( K(1,121), K_SiN ),( K(1,122), K_PN ) + EQUIVALENCE ( K(1,123), K_NS ),( K(1,124), K_NCl ) + EQUIVALENCE ( K(1,125), K_TiN ),( K(1,126), K_AsN ) + EQUIVALENCE ( K(1,127), K_SeN ),( K(1,128), K_ZrN ) + EQUIVALENCE ( K(1,129), K_NOp ),( K(1,130), K_NSp ) + EQUIVALENCE ( K(1,131), K_LiO ),( K(1,132), K_BeO ) + EQUIVALENCE ( K(1,133), K_BO ),( K(1,134), K_FO ) + EQUIVALENCE ( K(1,135), K_NaO ),( K(1,136), K_MgO ) + EQUIVALENCE ( K(1,137), K_AlO ),( K(1,138), K_SiO ) + EQUIVALENCE ( K(1,139), K_PO ),( K(1,140), K_SO ) + EQUIVALENCE ( K(1,141), K_ClO ),( K(1,142), K_KO ) + EQUIVALENCE ( K(1,143), K_CaO ),( K(1,144), K_ScO ) + EQUIVALENCE ( K(1,145), K_TiO ),( K(1,146), K_VO ) + EQUIVALENCE ( K(1,147), K_CrO ),( K(1,148), K_MnO ) + EQUIVALENCE ( K(1,149), K_FeO ),( K(1,150), K_NiO ) + EQUIVALENCE ( K(1,151), K_CuO ),( K(1,152), K_GaO ) + EQUIVALENCE ( K(1,153), K_GeO ),( K(1,154), K_AsO ) + EQUIVALENCE ( K(1,155), K_SeO ),( K(1,156), K_BrO ) + EQUIVALENCE ( K(1,157), K_RbO ),( K(1,158), K_SrO ) + EQUIVALENCE ( K(1,159), K_YO ),( K(1,160), K_ZrO ) + EQUIVALENCE ( K(1,161), K_NbO ),( K(1,162), K_InO ) + EQUIVALENCE ( K(1,163), K_SnO ),( K(1,164), K_SbO ) + EQUIVALENCE ( K(1,165), K_TeO ),( K(1,166), K_IO ) + EQUIVALENCE ( K(1,167), K_BaO ),( K(1,168), K_LaO ) + EQUIVALENCE ( K(1,169), K_TbO ),( K(1,170), K_LuO ) + EQUIVALENCE ( K(1,171), K_HfO ),( K(1,172), K_TaO ) + EQUIVALENCE ( K(1,173), K_WO ),( K(1,174), K_PtO ) + EQUIVALENCE ( K(1,175), K_PbO ),( K(1,176), K_BiO ) + EQUIVALENCE ( K(1,177), K_ThO ),( K(1,178), K_BOp ) + EQUIVALENCE ( K(1,179), K_SiOp ),( K(1,180), K_POp ) + EQUIVALENCE ( K(1,181), K_SOp ),( K(1,182), K_AsOp ) + EQUIVALENCE ( K(1,183), K_TaOp ),( K(1,184), K_FeOm ) + EQUIVALENCE ( K(1,185), K_LiF ),( K(1,186), K_BeF ) + EQUIVALENCE ( K(1,187), K_BF ),( K(1,188), K_NaF ) + EQUIVALENCE ( K(1,189), K_MgF ),( K(1,190), K_AlF ) + EQUIVALENCE ( K(1,191), K_SiF ),( K(1,192), K_PF ) + EQUIVALENCE ( K(1,193), K_SF ),( K(1,194), K_KF ) + EQUIVALENCE ( K(1,195), K_CaF ),( K(1,196), K_ScF ) + EQUIVALENCE ( K(1,197), K_MnF ),( K(1,198), K_NiF ) + EQUIVALENCE ( K(1,199), K_CuF ),( K(1,200), K_ZnF ) + EQUIVALENCE ( K(1,201), K_GaF ),( K(1,202), K_GeF ) + EQUIVALENCE ( K(1,203), K_AsF ),( K(1,204), K_SeF ) + EQUIVALENCE ( K(1,205), K_BrF ),( K(1,206), K_RbF ) + EQUIVALENCE ( K(1,207), K_SrF ),( K(1,208), K_YF ) + EQUIVALENCE ( K(1,209), K_AgF ),( K(1,210), K_CdF ) + EQUIVALENCE ( K(1,211), K_InF ),( K(1,212), K_SnF ) + EQUIVALENCE ( K(1,213), K_SbF ),( K(1,214), K_IF ) + EQUIVALENCE ( K(1,215), K_CsF ),( K(1,216), K_BaF ) + EQUIVALENCE ( K(1,217), K_LaF ),( K(1,218), K_HoF ) + EQUIVALENCE ( K(1,219), K_YbF ),( K(1,220), K_LuF ) + EQUIVALENCE ( K(1,221), K_HgF ),( K(1,222), K_TlF ) + EQUIVALENCE ( K(1,223), K_PbF ),( K(1,224), K_LiNa ) + EQUIVALENCE ( K(1,225), K_AsP ),( K(1,226), K_SbP ) + EQUIVALENCE ( K(1,227), K_BeS ),( K(1,228), K_BS ) + EQUIVALENCE ( K(1,229), K_MgS ),( K(1,230), K_AlS ) + EQUIVALENCE ( K(1,231), K_SiS ),( K(1,232), K_PS ) + EQUIVALENCE ( K(1,233), K_CaS ),( K(1,234), K_ScS ) + EQUIVALENCE ( K(1,235), K_TiS ),( K(1,236), K_CrS ) + EQUIVALENCE ( K(1,237), K_CuS ),( K(1,238), K_GeS ) + EQUIVALENCE ( K(1,239), K_AsS ),( K(1,240), K_SeS ) + EQUIVALENCE ( K(1,241), K_SrS ),( K(1,242), K_YS ) + EQUIVALENCE ( K(1,243), K_SnS ),( K(1,244), K_TeS ) + EQUIVALENCE ( K(1,245), K_BaS ),( K(1,246), K_LaS ) + EQUIVALENCE ( K(1,247), K_PbS ),( K(1,248), K_BiS ) + EQUIVALENCE ( K(1,249), K_LiCl ),( K(1,250), K_BeCl ) + EQUIVALENCE ( K(1,251), K_BCl ),( K(1,252), K_NaCl ) + EQUIVALENCE ( K(1,253), K_MgCl ),( K(1,254), K_AlCl ) + EQUIVALENCE ( K(1,255), K_SiCl ),( K(1,256), K_PCl ) + EQUIVALENCE ( K(1,257), K_KCl ),( K(1,258), K_CaCl ) + EQUIVALENCE ( K(1,259), K_ScCl ),( K(1,260), K_MnCl ) + EQUIVALENCE ( K(1,261), K_FeCl ),( K(1,262), K_CuCl ) + EQUIVALENCE ( K(1,263), K_ZnCl ),( K(1,264), K_GaCl ) + EQUIVALENCE ( K(1,265), K_GeCl ),( K(1,266), K_AsCl ) + EQUIVALENCE ( K(1,267), K_SeCl ),( K(1,268), K_BrCl ) + EQUIVALENCE ( K(1,269), K_RbCl ),( K(1,270), K_SrCl ) + EQUIVALENCE ( K(1,271), K_YCl ),( K(1,272), K_AgCl ) + EQUIVALENCE ( K(1,273), K_CdCl ),( K(1,274), K_InCl ) + EQUIVALENCE ( K(1,275), K_SnCl ),( K(1,276), K_SbCl ) + EQUIVALENCE ( K(1,277), K_ICl ),( K(1,278), K_CsCl ) + EQUIVALENCE ( K(1,279), K_BaCl ),( K(1,280), K_YbCl ) + EQUIVALENCE ( K(1,281), K_AuCl ),( K(1,282), K_HgCl ) + EQUIVALENCE ( K(1,283), K_TlCl ),( K(1,284), K_PbCl ) + EQUIVALENCE ( K(1,285), K_AlSe ),( K(1,286), K_SiSe ) + EQUIVALENCE ( K(1,287), K_GeSe ),( K(1,288), K_KBr ) + EQUIVALENCE ( K(1,289), K_SiTe ),( K(1,290), K_GeTe ) + EQUIVALENCE ( K(1,291), K_KI ) +C + SAVE +C + DATA SPLIST/ + * 'H2 ','Li2 ','B2 ','C2 ','N2 ','O2 ', + * 'F2 ','Na2 ','Mg2 ','Al2 ','Si2 ','P2 ', + * 'S2 ','Cl2 ','K2 ','Cu2 ','As2 ','Se2 ', + * 'Sb2 ','Te2 ','I2 ','Cs2 ','H2+ ','He2+ ', + * 'C2+ ','N2+ ','O2+ ','Ne2+ ','P2+ ','S2+ ', + * 'H2- ','C2- ','LiH ','BeH ','BH ','CH ', + * 'NH ','OH ','HF ','NaH ','MgH ','AlH ', + * 'SiH ','PH ','HS ','HCl ','KH ','CaH ', + * 'TiH ','CrH ','MnH ','FeH ','CoH ','NiH ', + * 'CuH ','ZnH ','GaH ','GeH ','AsH ','SeH ', + * 'HBr ','RbH ','SrH ','AgH ','CdH ','InH ', + * 'SnH ','SbH ','TeH ','HI ','CsH ','BaH ', + * 'YbH ','PtH ','AuH ','HgH ','TlH ','PbH ', + * 'BiH ','HeH+ ','BeH+ ','CH+ ','NH+ ','OH+ ', + * 'HF+ ','NeH+ ','MgH+ ','AlH+ ','SiH+ ','PH+ ', + * 'SH+ ','HCl+ ','ZnH+ ','HBr+ ','CdH+ ','HgH+ ', + * 'CH- ','OH- ','SiH- ','HS- ','CN ','CO ', + * 'CF ','SiC ','CP ','CS ','CCl ','CSe ', + * 'CBr ','RhC ','IrC ','PtC ','CN+ ','CO+ ', + * 'CN- ','CS- ','BN ','NO ','NF ','AlN ', + * 'SiN ','PN ','NS ','NCl ','TiN ','AsN ', + * 'SeN ','ZrN ','NO+ ','NS+ ','LiO ','BeO ', + * 'BO ','FO ','NaO ','MgO ','AlO ','SiO ', + * 'PO ','SO ','ClO ','KO ','CaO ','ScO ', + * 'TiO ','VO ','CrO ','MnO ','FeO ','NiO ', + * 'CuO ','GaO ','GeO ','AsO ','SeO ','BrO ', + * 'RbO ','SrO ','YO ','ZrO ','NbO ','InO ', + * 'SnO ','SbO ','TeO ','IO ','BaO ','LaO ', + * 'TbO ','LuO ','HfO ','TaO ','WO ','PtO ', + * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ','PO+ ', + * 'SO+ ','AsO+ ','TaO+ ','FeO- ','LiF ','BeF ', + * 'BF ','NaF ','MgF ','AlF ','SiF ','PF ', + * 'SF ','KF ','CaF ','ScF ','MnF ','NiF ', + * 'CuF ','ZnF ','GaF ','GeF ','AsF ','SeF ', + * 'BrF ','RbF ','SrF ','YF ','AgF ','CdF ', + * 'InF ','SnF ','SbF ','IF ','CsF ','BaF ', + * 'LaF ','HoF ','YbF ','LuF ','HgF ','TlF ', + * 'PbF ','LiNa ','AsP ','SbP ','BeS ','BS ', + * 'MgS ','AlS ','SiS ','PS ','CaS ','ScS ', + * 'TiS ','CrS ','CuS ','GeS ','AsS ','SeS ', + * 'SrS ','YS ','SnS ','TeS ','BaS ','LaS ', + * 'PbS ','BiS ','LiCl ','BeCl ','BCl ','NaCl ', + * 'MgCl ','AlCl ','SiCl ','PCl ','KCl ','CaCl ', + * 'ScCl ','MnCl ','FeCl ','CuCl ','ZnCl ','GaCl ', + * 'GeCl ','AsCl ','SeCl ','BrCl ','RbCl ','SrCl ', + * 'YCl ','AgCl ','CdCl ','InCl ','SnCl ','SbCl ', + * 'ICl ','CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', + * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ','KBr ', + * 'SiTe ','GeTe ','KI '/ +C +C Molecular partition functions +C + DATA TQ_H2/ 070820 + 1 1.000000000000, 1.148500063685, 1.300200139168, 1.405300146256, H2 + 2 1.544625085178, 1.655475121589, 1.757575176149, 1.876175013923, H2 + 3 1.999674992889, 2.149324732196, 2.277050067116, 2.420200059880, H2 + 4 2.558575118016, 2.778999891835, 3.005200076974, 3.187774948914, H2 + 5 3.384600139262, 3.507399722171, 3.617575272865, 3.702925264440, H2 + 6 3.782975186138, 3.902625124877, 4.026024846559, 4.108599883183, H2 + 7 4.188249882510, 4.228474790400, 4.266950026710, 4.307499882098, H2 + 8 4.350700260912, 4.394325316841, 4.438024921271, 4.497100337503, H2 + 9 4.567350074835, 4.640200304195, 4.713599861552, 4.784649902226, H2 + A 4.858049990450, 4.951700166000, 5.066924999431, 5.229549623644, H2 + B 5.387824872725, 5.590125130506, 5.801849878786, 5.920300035449, H2 + C 5.968950046347, 6.000000000000, 1*0.0D+00/ H2 + DATA Q_H2/ 070820 + 1 -6.02059836D-01,-6.02038418D-01,-6.01294865D-01,-5.97287718D-01, H2 + 2 -5.72864779D-01,-5.19985299D-01,-4.38127827D-01,-3.14544742D-01, H2 + 3 -1.76150168D-01,-1.78866181D-02, 1.05137632D-01, 2.36322304D-01, H2 + 4 3.63433870D-01, 5.72210298D-01, 7.94814824D-01, 9.86426728D-01, H2 + 5 1.22137451D+00, 1.39174910D+00, 1.56468059D+00, 1.71265417D+00, H2 + 6 1.86137214D+00, 2.09547151D+00, 2.34158656D+00, 2.50533654D+00, H2 + 7 2.66471704D+00, 2.74917872D+00, 2.83642302D+00, 2.94031114D+00, H2 + 8 3.07127074D+00, 3.23030256D+00, 3.41686970D+00, 3.70109408D+00, H2 + 9 4.05783225D+00, 4.41922511D+00, 4.75860759D+00, 5.05920609D+00, H2 + A 5.34157219D+00, 5.66426425D+00, 6.01170315D+00, 6.42680332D+00, H2 + B 6.76494092D+00, 7.12740868D+00, 7.44775316D+00, 7.60847935D+00, H2 + C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00, 4.465 / H2 + DATA TQ_Li2/ 070820 + 1 1.000000000000, 1.097249854091, 1.253650091693, 1.706824959756, Li2 + 2 1.838175094824, 1.960875072200, 2.283025181669, 2.468274881370, Li2 + 3 2.650074631908, 2.829774977291, 2.996875292727, 3.121550213132, Li2 + 4 3.258599926061, 3.367050190562, 3.459425135016, 3.554750259133, Li2 + 5 3.686300210294, 3.871050110182, 4.017075009125, 4.295974900947, Li2 + 6 4.422474657877, 4.556600027499, 4.759875198087, 4.995399961687, Li2 + 7 5.284724888783, 5.584575106276, 5.815874779484, 5.929200130718, Li2 + 8 6.000000000000, 18*0.0D+00/ Li2 + DATA Q_Li2/ 070820 + 1 7.29664679D-01, 8.24135766D-01, 9.77224903D-01, 1.42582027D+00, Li2 + 2 1.55699022D+00, 1.68106625D+00, 2.03604848D+00, 2.27811791D+00, Li2 + 3 2.54895643D+00, 2.84697015D+00, 3.14831408D+00, 3.38823891D+00, Li2 + 4 3.67095019D+00, 3.91439099D+00, 4.13644744D+00, 4.37458664D+00, Li2 + 5 4.70478522D+00, 5.15899467D+00, 5.51575480D+00, 6.18083296D+00, Li2 + 6 6.45843770D+00, 6.72854371D+00, 7.08988463D+00, 7.44760321D+00, Li2 + 7 7.82494677D+00, 8.17295403D+00, 8.42461430D+00, 8.54463518D+00, Li2 + 8 8.61882192D+00, 18*0.0D+00, 1.037 / Li2 + DATA TQ_B2/ 070820 + 1 1.000000000000, 1.069125160997, 1.176399953586, 1.469849805436, B2 + 2 2.067750081463, 2.334725075786, 2.485474769298, 2.721650003006, B2 + 3 2.872075322230, 3.029074899707, 3.418599787605, 3.592349765896, B2 + 4 3.733374938352, 3.854099696255, 3.977924900468, 4.118375143511, B2 + 5 4.250299965815, 4.552149832864, 4.837149672186, 4.964224980357, B2 + 6 5.094625188943, 5.407500261095, 5.637324829416, 5.809250271881, B2 + 7 5.928199919848, 6.000000000000, 21*0.0D+00/ B2 + DATA Q_B2/ 070820 + 1 9.62364816D-01, 1.02775386D+00, 1.13030038D+00, 1.41548792D+00, B2 + 2 2.00701368D+00, 2.27345539D+00, 2.42683819D+00, 2.68634464D+00, B2 + 3 2.87427097D+00, 3.09391125D+00, 3.73565235D+00, 4.05954992D+00, B2 + 4 4.33975995D+00, 4.59453439D+00, 4.87009757D+00, 5.19277567D+00, B2 + 5 5.49516483D+00, 6.15694196D+00, 6.72908321D+00, 6.95976808D+00, B2 + 6 7.17851102D+00, 7.63670242D+00, 7.92838845D+00, 8.13033426D+00, B2 + 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00, 2.788 / B2 + DATA TQ_C2/ 070820 + 1 1.000000000000, 1.039174932482, 1.100974936150, 1.272825045821, C2 + 2 1.745624908113, 1.892524923713, 2.032825213413, 2.159824888899, C2 + 3 2.282050174493, 2.360074661709, 2.438899758099, 2.588824900974, C2 + 4 2.655024724299, 2.731074778360, 2.874575077774, 3.020375393204, C2 + 5 3.447000111545, 3.591474912538, 3.744874900561, 3.894950453958, C2 + 6 4.019000260378, 4.136674949574, 4.235724813286, 4.352974899348, C2 + 7 4.456475245544, 4.587099685904, 4.720275214777, 5.021825146523, C2 + 8 5.170599967118, 5.332625423554, 5.542174597948, 5.761375007818, C2 + 9 5.903749949445, 6.000000000000, 13*0.0D+00/ C2 + DATA Q_C2/ 070820 + 1 3.21493758D-01, 3.57152138D-01, 4.14188818D-01, 5.76122568D-01, C2 + 2 1.03553323D+00, 1.18054851D+00, 1.32034425D+00, 1.45220530D+00, C2 + 3 1.59569296D+00, 1.70341185D+00, 1.82819665D+00, 2.10269814D+00, C2 + 4 2.23249136D+00, 2.38302832D+00, 2.66385321D+00, 2.94254334D+00, C2 + 5 3.76801350D+00, 4.07160445D+00, 4.41409251D+00, 4.76938734D+00, C2 + 6 5.08042520D+00, 5.39356804D+00, 5.66956377D+00, 6.00089040D+00, C2 + 7 6.28500426D+00, 6.61797553D+00, 6.92097780D+00, 7.48281995D+00, C2 + 8 7.71262994D+00, 7.93968164D+00, 8.20880698D+00, 8.47029845D+00, C2 + 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00, 6.357 / C2 + DATA TQ_N2/ 070820 + 1 1.000000000000, 1.031549949752, 1.080799941984, 1.210800045000, N2 + 2 1.577374853670, 1.989949780778, 2.467524720330, 2.617275248726, N2 + 3 2.766875026689, 2.994874916148, 3.202900287660, 3.356799937566, N2 + 4 3.498375263567, 3.718499936214, 3.847649879777, 3.914350074324, N2 + 5 3.980724700316, 4.045599970393, 4.101825081278, 4.173999978932, N2 + 6 4.232800031992, 4.280474841599, 4.324624865010, 4.385400154073, N2 + 7 4.451900211448, 4.529674785055, 4.604349643747, 4.698825008295, N2 + 8 4.796299861693, 4.985724797236, 5.201950242601, 5.423999980650, N2 + 9 5.600050384945, 5.804950296310, 5.922099726851, 5.969650193588, N2 + A 6.000000000000, 10*0.0D+00/ N2 + DATA Q_N2/ 070820 + 1 2.84358453D-01, 3.12824027D-01, 3.57772952D-01, 4.78694313D-01, N2 + 2 8.30619150D-01, 1.23649785D+00, 1.71141736D+00, 1.86099160D+00, N2 + 3 2.01173571D+00, 2.25340175D+00, 2.50422386D+00, 2.71603656D+00, N2 + 4 2.93107319D+00, 3.29956973D+00, 3.53252026D+00, 3.65759403D+00, N2 + 5 3.78630595D+00, 3.91890470D+00, 4.04387307D+00, 4.22983007D+00, N2 + 6 4.41458587D+00, 4.59124372D+00, 4.77498784D+00, 5.05037167D+00, N2 + 7 5.36388982D+00, 5.72421058D+00, 6.05015829D+00, 6.42681773D+00, N2 + 8 6.77337869D+00, 7.33977052D+00, 7.85063060D+00, 8.26849927D+00, N2 + 9 8.54701380D+00, 8.83168746D+00, 8.98091315D+00, 9.03932493D+00, N2 + A 9.07603998D+00, 10*0.0D+00, 9.738 / N2 + DATA TQ_O2/ 070820 + 1 1.000000000000, 1.025125106114, 1.064200041325, 1.164674965410, O2 + 2 1.420775094019, 1.627225061109, 1.833700026969, 2.077200276103, O2 + 3 2.325474917115, 2.464024942320, 2.595900121888, 2.923674908790, O2 + 4 3.082950374653, 3.336024872456, 3.538800154900, 3.721400020603, O2 + 5 3.841299925608, 4.016875040680, 4.122450395987, 4.292499523421, O2 + 6 4.360699801033, 4.431550043506, 4.710574953555, 4.831475260997, O2 + 7 4.973800130923, 5.096075088545, 5.233924831806, 5.514600271378, O2 + 8 5.841849825338, 5.937100060822, 6.000000000000, 16*0.0D+00/ O2 + DATA Q_O2/ 070820 + 1 1.07024915D+00, 1.08358549D+00, 1.10561943D+00, 1.16870048D+00, O2 + 2 1.36083593D+00, 1.53719341D+00, 1.72498630D+00, 1.95536314D+00, O2 + 3 2.19613815D+00, 2.33228409D+00, 2.46372468D+00, 2.81946251D+00, O2 + 4 3.02254398D+00, 3.39829323D+00, 3.75015667D+00, 4.11153071D+00, O2 + 5 4.37413129D+00, 4.80552063D+00, 5.09890390D+00, 5.60849996D+00, O2 + 6 5.81406253D+00, 6.02313652D+00, 6.79118093D+00, 7.10088631D+00, O2 + 7 7.44589981D+00, 7.72098668D+00, 8.00431833D+00, 8.49721164D+00, O2 + 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00, O2 + 9 5.101 / O2 + DATA TQ_F2/ 070820 + 1 1.000000000000, 1.072025229283, 1.183449909441, 1.504100103449, F2 + 2 2.078500176411, 2.229299657974, 2.371200139677, 2.563649814272, F2 + 3 2.718499960528, 2.955575047844, 3.155199771521, 3.304050104096, F2 + 4 3.474225212875, 3.606399837564, 3.723700100264, 3.852649924454, F2 + 5 4.014825300266, 4.137249850309, 4.253774858408, 4.335025041219, F2 + 6 4.419950050579, 4.494300000242, 4.544625012153, 4.592674782256, F2 + 7 4.718099848010, 4.774849630241, 4.836274824069, 4.902900083528, F2 + 8 4.970700140732, 5.103549776532, 5.292924626176, 5.459775090992, F2 + 9 5.632299716011, 5.818849900590, 5.927199821767, 5.971624988511, F2 + A 6.000000000000, 10*0.0D+00/ F2 + DATA Q_F2/ 070820 + 1 6.13517077D-01, 6.82713303D-01, 7.90597670D-01, 1.10497033D+00, F2 + 2 1.67537171D+00, 1.82606238D+00, 1.96946309D+00, 2.17349304D+00, F2 + 3 2.35489632D+00, 2.67652992D+00, 2.99108385D+00, 3.25031231D+00, F2 + 4 3.57617012D+00, 3.85865511D+00, 4.13110332D+00, 4.44212402D+00, F2 + 5 4.82351339D+00, 5.08905678D+00, 5.32034213D+00, 5.47500032D+00, F2 + 6 5.64436816D+00, 5.81319091D+00, 5.94319027D+00, 6.07921484D+00, F2 + 7 6.46893628D+00, 6.64893428D+00, 6.83869286D+00, 7.03478907D+00, F2 + 8 7.22194129D+00, 7.55132352D+00, 7.94537785D+00, 8.23598259D+00, F2 + 9 8.49693797D+00, 8.74774489D+00, 8.88277561D+00, 8.93638936D+00, F2 + A 8.97016806D+00, 10*0.0D+00, 1.590 / F2 + DATA TQ_Na2/ 070820 + 1 1.000000000000, 1.294975095381, 1.471399817555, 1.644149968656, Na2 + 2 1.866024807821, 2.021725162557, 2.238649999716, 2.434425285249, Na2 + 3 2.630475028245, 2.823175103142, 2.995374974824, 3.151800006978, Na2 + 4 3.244025039178, 3.336474796512, 3.453700136998, 3.573924984548, Na2 + 5 3.672599656640, 3.771625176597, 3.905024741881, 4.089300013003, Na2 + 6 4.215500084262, 4.361574986562, 4.499875030898, 4.896775158491, Na2 + 7 5.072650204751, 5.259250081749, 5.570374773944, 5.859424747087, Na2 + 8 6.000000000000, 18*0.0D+00/ Na2 + DATA Q_Na2/ 070820 + 1 1.35596615D+00, 1.64950268D+00, 1.82573010D+00, 2.00068094D+00, Na2 + 2 2.24056498D+00, 2.43001932D+00, 2.73236895D+00, 3.04261822D+00, Na2 + 3 3.38314801D+00, 3.74196046D+00, 4.08219493D+00, 4.41331772D+00, Na2 + 4 4.62289468D+00, 4.84507502D+00, 5.13976193D+00, 5.44568187D+00, Na2 + 5 5.69377386D+00, 5.94213479D+00, 6.28460853D+00, 6.77053994D+00, Na2 + 6 7.09264012D+00, 7.43610294D+00, 7.72650402D+00, 8.39630318D+00, Na2 + 7 8.63800896D+00, 8.87173752D+00, 9.22859198D+00, 9.53913901D+00, Na2 + 8 9.68603302D+00, 18*0.0D+00, 0.723 / Na2 + DATA TQ_Mg2/ 070820 + 1 1.000000000000, 1.075849834695, 1.195725187564, 1.360725149887, Mg2 + 2 1.545475108000, 1.793900050653, 1.966375179433, 2.120374960987, Mg2 + 3 2.330074943454, 2.515350273975, 2.621700242198, 2.730299619606, Mg2 + 4 2.934350278343, 3.336799741664, 3.505799987618, 3.718399915223, Mg2 + 5 3.855449648852, 3.963224766196, 4.059550308978, 4.139800299191, Mg2 + 6 4.213824913805, 4.379750068569, 4.547249718207, 4.747125334936, Mg2 + 7 4.947800183909, 5.188699808478, 5.419499966132, 5.792299581682, Mg2 + 8 5.917524541502, 6.000000000000, 17*0.0D+00/ Mg2 + DATA Q_Mg2/ 070820 + 1 1.58527038D+00, 1.66192202D+00, 1.78604017D+00, 1.96904931D+00, Mg2 + 2 2.20209560D+00, 2.57734201D+00, 2.88523406D+00, 3.19299639D+00, Mg2 + 3 3.63990280D+00, 4.02563802D+00, 4.23087361D+00, 4.42363345D+00, Mg2 + 4 4.73632537D+00, 5.20716025D+00, 5.37844153D+00, 5.59133599D+00, Mg2 + 5 5.73209724D+00, 5.85057110D+00, 5.96793451D+00, 6.07653409D+00, Mg2 + 6 6.18529690D+00, 6.44850672D+00, 6.71815238D+00, 7.02088581D+00, Mg2 + 7 7.29783804D+00, 7.59997189D+00, 7.86720016D+00, 8.27130991D+00, Mg2 + 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00, 0.067 / Mg2 + DATA TQ_Al2/ 070820 + 1 1.000000000000, 1.275500096601, 1.635775112133, 1.786474872790, Al2 + 2 1.924275167919, 2.148774821802, 2.286425152840, 2.442050010296, Al2 + 3 2.582300401436, 2.836599766189, 3.028674966489, 3.123425272587, Al2 + 4 3.210125002549, 3.412450362238, 3.492900250951, 3.572550220249, Al2 + 5 3.754925094952, 3.843975046142, 3.939999602593, 4.047324677316, Al2 + 6 4.159624909434, 4.380774992227, 4.566274852704, 4.743050206819, Al2 + 7 4.932049963623, 5.116375060447, 5.489774802444, 5.799600105869, Al2 + 8 5.921749786856, 6.000000000000, 17*0.0D+00/ Al2 + DATA Q_Al2/ 070820 + 1 1.71108464D+00, 1.98461719D+00, 2.34372827D+00, 2.49434140D+00, Al2 + 2 2.63309432D+00, 2.86943863D+00, 3.02902933D+00, 3.22969280D+00, Al2 + 3 3.43067914D+00, 3.84021889D+00, 4.18176193D+00, 4.35909843D+00, Al2 + 4 4.52691557D+00, 4.95096316D+00, 5.13846114D+00, 5.33547805D+00, Al2 + 5 5.80970609D+00, 6.03960491D+00, 6.27834941D+00, 6.52991396D+00, Al2 + 6 6.77386674D+00, 7.19765202D+00, 7.50312673D+00, 7.76233896D+00, Al2 + 7 8.01489217D+00, 8.24356047D+00, 8.67092328D+00, 9.00299195D+00, Al2 + 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00, 1.327 / Al2 + DATA TQ_Si2/ 070820 + 1 1.000000000000, 1.052749764968, 1.134775228769, 1.356275059626, Si2 + 2 1.840075149855, 1.984250116207, 2.119549954867, 2.308525110793, Si2 + 3 2.449099952567, 2.619324988393, 2.785199889785, 3.059025221562, Si2 + 4 3.358099985818, 3.482400067434, 3.599100187951, 3.702175264898, Si2 + 5 3.811400182431, 3.902150071722, 3.998400268707, 4.138625047823, Si2 + 6 4.210874894472, 4.289674997248, 4.371875279851, 4.455975136797, Si2 + 7 4.623025331026, 4.789375073304, 4.943299986048, 5.104399635199, Si2 + 8 5.255550027912, 5.555000305954, 5.800525103892, 5.923224811015, Si2 + 9 6.000000000000, 14*0.0D+00/ Si2 + DATA Q_Si2/ 070820 + 1 1.67570640D+00, 1.72448362D+00, 1.80121667D+00, 2.01255636D+00, Si2 + 2 2.48619415D+00, 2.62922674D+00, 2.76513529D+00, 2.96392339D+00, Si2 + 3 3.12591035D+00, 3.34550864D+00, 3.58635085D+00, 4.03567968D+00, Si2 + 4 4.58288183D+00, 4.82419568D+00, 5.05843296D+00, 5.27386261D+00, Si2 + 5 5.51721678D+00, 5.73779353D+00, 5.99249893D+00, 6.38609569D+00, Si2 + 6 6.58748556D+00, 6.79857637D+00, 7.00552638D+00, 7.20155616D+00, Si2 + 7 7.54495319D+00, 7.83554940D+00, 8.07087198D+00, 8.29317296D+00, Si2 + 8 8.48613327D+00, 8.83900268D+00, 9.10954283D+00, 9.24065073D+00, Si2 + 9 9.32166184D+00, 14*0.0D+00, 3.163 / Si2 + DATA TQ_P2/ 070820 + 1 1.000000000000, 1.142574924223, 1.372599957753, 1.901550112964, P2 + 2 2.091499900450, 2.259125043355, 2.506124917169, 2.666224761250, P2 + 3 2.821449996750, 2.958825235969, 3.270150435662, 3.439949593862, P2 + 4 3.521100276167, 3.601475140732, 3.670724936047, 3.735374734339, P2 + 5 3.831000140635, 3.916024797468, 3.980349623759, 4.040774833743, P2 + 6 4.126924676690, 4.222624865585, 4.291674661301, 4.365549880598, P2 + 7 4.458825246746, 4.553650017990, 4.759400098935, 4.904999731278, P2 + 8 5.069374799097, 5.214174963597, 5.362950127021, 5.615224829309, P2 + 9 5.809950423662, 5.927774830229, 6.000000000000, 12*0.0D+00/ P2 + DATA Q_P2/ 070820 + 1 1.06604707D+00, 1.20685695D+00, 1.43502282D+00, 1.96215773D+00, P2 + 2 2.15193302D+00, 2.32035551D+00, 2.58014713D+00, 2.76803123D+00, P2 + 3 2.97222316D+00, 3.17220387D+00, 3.68432652D+00, 3.99109609D+00, P2 + 4 4.14365936D+00, 4.29953043D+00, 4.43970343D+00, 4.57872889D+00, P2 + 5 4.80911592D+00, 5.05233849D+00, 5.26638945D+00, 5.49012411D+00, P2 + 6 5.83596472D+00, 6.23258972D+00, 6.51211651D+00, 6.79651194D+00, P2 + 7 7.12801266D+00, 7.43151104D+00, 7.98365910D+00, 8.30262371D+00, P2 + 8 8.61012588D+00, 8.84693057D+00, 9.06602361D+00, 9.39842214D+00, P2 + 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00, P2 + A 5.015 / P2 + DATA TQ_S2/ 070820 + 1 1.000000000000, 1.058724924205, 1.150000097233, 1.397050019970, S2 + 2 1.655025198544, 1.945050160007, 2.106174783123, 2.254500023868, S2 + 3 2.467199766396, 2.619349984163, 2.800900044007, 2.976250174068, S2 + 4 3.225125372806, 3.529199867850, 3.657475241118, 3.780699889430, S2 + 5 3.989924789764, 4.072675205773, 4.157925197521, 4.308475085620, S2 + 6 4.379725063210, 4.455825104172, 4.628949905395, 4.834075206268, S2 + 7 5.035900049883, 5.222074913385, 5.399149759596, 5.625249953671, S2 + 8 5.845625170323, 5.940024586445, 6.000000000000, 16*0.0D+00/ S2 + DATA Q_S2/ 070820 + 1 1.59184745D+00, 1.64513990D+00, 1.72930446D+00, 1.96317425D+00, S2 + 2 2.21346441D+00, 2.49891874D+00, 2.65871234D+00, 2.80737346D+00, S2 + 3 3.03089042D+00, 3.20773557D+00, 3.44603016D+00, 3.70610978D+00, S2 + 4 4.11935964D+00, 4.67779941D+00, 4.92773893D+00, 5.17666934D+00, S2 + 5 5.63653153D+00, 5.84140220D+00, 6.06843978D+00, 6.49303685D+00, S2 + 6 6.69428132D+00, 6.90356088D+00, 7.34605312D+00, 7.79991423D+00, S2 + 7 8.17183329D+00, 8.46045052D+00, 8.70161822D+00, 8.98085357D+00, S2 + 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00, S2 + 9 4.354 / S2 + DATA TQ_Cl2/ 070820 + 1 1.000000000000, 1.129975121007, 1.340350169226, 1.801449943978, Cl2 + 2 1.969524874852, 2.125349935490, 2.482049959570, 2.611775039734, Cl2 + 3 2.736950062765, 3.014700264128, 3.195974910662, 3.350550297035, Cl2 + 4 3.426549940751, 3.496200142741, 3.575699955596, 3.633124829172, Cl2 + 5 3.690374680601, 3.747575402659, 3.823924977796, 3.913300255665, Cl2 + 6 3.995700034488, 4.081000143035, 4.211274827066, 4.364749800590, Cl2 + 7 4.539150119703, 4.716449905254, 4.933275054454, 5.137099866816, Cl2 + 8 5.481524856919, 5.834675080754, 5.933750150661, 6.000000000000, Cl2 + 9 15*0.0D+00/ Cl2 + DATA Q_Cl2/ 070820 + 1 1.15976831D+00, 1.28843615D+00, 1.49738218D+00, 1.95704637D+00, Cl2 + 2 2.12500370D+00, 2.28176806D+00, 2.67028657D+00, 2.83470548D+00, Cl2 + 3 3.00874110D+00, 3.44604221D+00, 3.76324492D+00, 4.04998965D+00, Cl2 + 4 4.19749819D+00, 4.34025221D+00, 4.52163917D+00, 4.67348933D+00, Cl2 + 5 4.84774021D+00, 5.04442983D+00, 5.33159708D+00, 5.67807206D+00, Cl2 + 6 5.98594827D+00, 6.28173646D+00, 6.68339573D+00, 7.08939086D+00, Cl2 + 7 7.48788966D+00, 7.84546628D+00, 8.23048689D+00, 8.54709017D+00, Cl2 + 8 9.00685099D+00, 9.41745080D+00, 9.52614332D+00, 9.59773760D+00, Cl2 + 9 15*0.0D+00, 2.458 / Cl2 + DATA TQ_K2/ 070820 + 1 1.000000000000, 1.168450030101, 1.343000115171, 1.567475103384, K2 + 2 1.775300098652, 2.027650136506, 2.348300013601, 2.630075091530, K2 + 3 2.776975032623, 2.931550048738, 3.193774901727, 3.262074883053, K2 + 4 3.333975209433, 3.445499790795, 3.554275158948, 3.682399891709, K2 + 5 3.818499934701, 3.950799990126, 4.054725247823, 4.164974967394, K2 + 6 4.302499781013, 4.476725091136, 4.638074934775, 4.958150362508, K2 + 7 5.286700214845, 5.581450239980, 5.855549644996, 6.000000000000, K2 + 8 19*0.0D+00/ K2 + DATA Q_K2/ 070820 + 1 1.78904261D+00, 1.95724710D+00, 2.13270413D+00, 2.36864542D+00, K2 + 2 2.61503003D+00, 2.96765835D+00, 3.49506483D+00, 4.01251942D+00, K2 + 3 4.29800462D+00, 4.61064730D+00, 5.18250626D+00, 5.34387680D+00, K2 + 4 5.51943062D+00, 5.79747536D+00, 6.06447575D+00, 6.36416116D+00, K2 + 5 6.67085065D+00, 6.97210049D+00, 7.21416979D+00, 7.47031514D+00, K2 + 6 7.77608732D+00, 8.12646942D+00, 8.41118080D+00, 8.88547037D+00, K2 + 7 9.29313727D+00, 9.62312131D+00, 9.91435694D+00, 1.00643403D+01, K2 + 8 19*0.0D+00, 0.539 / K2 + DATA TQ_Cu2/ 070820 + 1 1.000000000000, 1.277875165526, 1.609275116488, 1.740449791019, Cu2 + 2 1.861025152552, 2.162025292553, 2.367800244551, 2.580875106529, Cu2 + 3 2.847024913584, 3.155249782187, 3.294174902913, 3.428274938080, Cu2 + 4 3.685800296381, 3.807674918610, 3.923499871781, 4.101475141820, Cu2 + 5 4.250599911567, 4.415299919041, 4.567800055515, 4.927449773119, Cu2 + 6 5.085799897243, 5.250299940629, 5.564299690204, 5.789125099551, Cu2 + 7 5.920175056880, 6.000000000000, 21*0.0D+00/ Cu2 + DATA Q_Cu2/ 070820 + 1 1.50810252D+00, 1.78494237D+00, 2.11582667D+00, 2.24732476D+00, Cu2 + 2 2.36982356D+00, 2.70227047D+00, 2.97137091D+00, 3.29223352D+00, Cu2 + 3 3.74423013D+00, 4.32057774D+00, 4.59596581D+00, 4.87229073D+00, Cu2 + 4 5.44914671D+00, 5.75464859D+00, 6.06589322D+00, 6.56301315D+00, Cu2 + 5 6.96592054D+00, 7.36723474D+00, 7.68662259D+00, 8.26953341D+00, Cu2 + 6 8.47896074D+00, 8.68087006D+00, 9.03991003D+00, 9.28364617D+00, Cu2 + 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00, 2.029 / Cu2 + DATA TQ_As2/ 070820 + 1 1.000000000000, 1.370849906302, 1.747374948045, 1.901950120997, As2 + 2 2.042224593320, 2.239649844249, 2.397550022419, 2.522874969421, As2 + 3 2.646550195037, 2.899299727547, 3.148199917021, 3.372375381394, As2 + 4 3.487500173641, 3.595525178420, 3.720125230512, 3.806799996827, As2 + 5 3.879550021072, 3.950149858707, 4.133749971975, 4.215650057405, As2 + 6 4.303875068292, 4.400374693868, 4.498625237963, 4.703400192961, As2 + 7 4.978474801256, 5.291024778613, 5.578800134325, 5.836274819376, As2 + 8 5.935850267911, 6.000000000000, 17*0.0D+00/ As2 + DATA Q_As2/ 070820 + 1 1.53610354D+00, 1.90573711D+00, 2.28174681D+00, 2.43639759D+00, As2 + 2 2.57805215D+00, 2.78658516D+00, 2.97053041D+00, 3.13209019D+00, As2 + 3 3.30620170D+00, 3.70394635D+00, 4.13923845D+00, 4.55780760D+00, As2 + 4 4.78173116D+00, 5.00104988D+00, 5.27648507D+00, 5.49229139D+00, As2 + 5 5.69341938D+00, 5.90595963D+00, 6.50589566D+00, 6.77411506D+00, As2 + 6 7.05122543D+00, 7.33483780D+00, 7.60035388D+00, 8.08060258D+00, As2 + 7 8.59702867D+00, 9.06235983D+00, 9.42388426D+00, 9.71727487D+00, As2 + 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00, 3.944 / As2 + DATA TQ_Se2/ 070820 + 1 1.000000000000, 1.097549863011, 1.250000020808, 1.733550105635, Se2 + 2 1.847824859409, 1.966475182584, 2.102724925585, 2.279499828047, Se2 + 3 2.394075257449, 2.515575239006, 2.856049764712, 3.028150054141, Se2 + 4 3.223950166259, 3.415149950986, 3.598425043389, 3.740899965530, Se2 + 5 3.865124811346, 3.962374625534, 4.059300256622, 4.191124817030, Se2 + 6 4.339450022581, 4.474650296129, 4.607825036415, 4.963124757647, Se2 + 7 5.107850014658, 5.261574971082, 5.555075292901, 5.782700226687, Se2 + 8 5.917299569419, 6.000000000000, 17*0.0D+00/ Se2 + DATA Q_Se2/ 070820 + 1 2.07804938D+00, 2.17297026D+00, 2.32233434D+00, 2.80102379D+00, Se2 + 2 2.91493768D+00, 3.03427926D+00, 3.17587301D+00, 3.37920396D+00, Se2 + 3 3.53155397D+00, 3.71493763D+00, 4.32818132D+00, 4.66949009D+00, Se2 + 4 5.06751894D+00, 5.46178602D+00, 5.84541386D+00, 6.15146704D+00, Se2 + 5 6.43141434D+00, 6.66500216D+00, 6.91160264D+00, 7.25878566D+00, Se2 + 6 7.63888107D+00, 7.95556639D+00, 8.23365176D+00, 8.83570525D+00, Se2 + 7 9.04031581D+00, 9.24175897D+00, 9.59568075D+00, 9.85161326D+00, Se2 + 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00, 3.372 / Se2 + DATA TQ_Sb2/ 070820 + 1 1.000000000000, 1.318525133565, 1.602224947206, 1.740824799851, Sb2 + 2 1.866749822864, 2.037425373546, 2.186025226727, 2.423599911110, Sb2 + 3 2.646750159859, 2.923624898216, 3.271425224110, 3.423574900142, Sb2 + 4 3.566949987101, 3.823750007403, 3.941074832008, 4.053825050284, Sb2 + 5 4.216199958931, 4.360699801033, 4.526800008856, 4.681725014594, Sb2 + 6 4.986174894852, 5.139600244104, 5.292674570821, 5.579600004740, Sb2 + 7 5.803825053883, 5.924850153367, 6.000000000000, 20*0.0D+00/ Sb2 + DATA Q_Sb2/ 070820 + 1 1.83921782D+00, 2.15722105D+00, 2.44074964D+00, 2.57967083D+00, Sb2 + 2 2.70747388D+00, 2.88859959D+00, 3.06105066D+00, 3.37764614D+00, Sb2 + 3 3.72185373D+00, 4.19880172D+00, 4.84997048D+00, 5.14781395D+00, Sb2 + 4 5.43652568D+00, 6.00063966D+00, 6.29686775D+00, 6.60608460D+00, Sb2 + 5 7.07161411D+00, 7.47511223D+00, 7.89446378D+00, 8.23082828D+00, Sb2 + 6 8.76151693D+00, 8.98473721D+00, 9.18889538D+00, 9.53801053D+00, Sb2 + 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00, Sb2 + 8 3.072 / Sb2 + DATA TQ_Te2/ 070820 + 1 1.000000000000, 1.225224904551, 1.600074893197, 1.725374911889, Te2 + 2 1.839150123432, 2.129449973500, 2.338299800692, 2.529124862362, Te2 + 3 2.693674912886, 2.859649704538, 3.005100093795, 3.147550030251, Te2 + 4 3.353199846549, 3.528350014544, 3.684100232769, 3.807424894175, Te2 + 5 3.927424796409, 4.090400094827, 4.172099724225, 4.260300165137, Te2 + 6 4.382799765149, 4.503124717053, 4.673599901480, 4.933700147565, Te2 + 7 5.088024723711, 5.253224727663, 5.562025077708, 5.843074844490, Te2 + 8 6.000000000000, 18*0.0D+00/ Te2 + DATA Q_Te2/ 070820 + 1 2.42589354D+00, 2.64879192D+00, 3.02175207D+00, 3.14720803D+00, Te2 + 2 3.26279538D+00, 3.58289918D+00, 3.85480258D+00, 4.13906177D+00, Te2 + 3 4.40948214D+00, 4.70613712D+00, 4.98849950D+00, 5.28539667D+00, Te2 + 4 5.73997989D+00, 6.14002121D+00, 6.50376994D+00, 6.80237445D+00, Te2 + 5 7.10523674D+00, 7.52541364D+00, 7.73104355D+00, 7.94331777D+00, Te2 + 6 8.21577886D+00, 8.45526992D+00, 8.74915948D+00, 9.11881785D+00, Te2 + 7 9.30973049D+00, 9.50115423D+00, 9.83956397D+00, 1.01355737D+01, Te2 + 8 1.02978452D+01, 18*0.0D+00, 2.618 / Te2 + DATA TQ_I2/ 070820 + 1 1.000000000000, 1.539874971774, 1.763624842518, 1.926025015845, I2 + 2 2.096375037619, 2.234224805867, 2.368575118927, 2.715150136670, I2 + 3 2.937649961788, 3.137699843444, 3.228999705451, 3.316299851448, I2 + 4 3.421499839074, 3.492075223157, 3.556325087476, 3.621425204413, I2 + 5 3.704300041939, 3.804300145341, 3.894800422084, 3.984174785347, I2 + 6 4.262874882831, 4.377799650592, 4.497325386338, 4.743900063643, I2 + 7 5.049550106175, 5.354824562636, 5.601975056214, 5.796849757977, I2 + 8 5.923274821549, 6.000000000000, 17*0.0D+00/ I2 + DATA Q_I2/ 070820 + 1 1.96989014D+00, 2.50931808D+00, 2.73516317D+00, 2.90697758D+00, I2 + 2 3.10480577D+00, 3.28350480D+00, 3.47510083D+00, 4.03945058D+00, I2 + 3 4.44192847D+00, 4.82296746D+00, 5.00316045D+00, 5.18272974D+00, I2 + 4 5.42077914D+00, 5.60463381D+00, 5.79452406D+00, 6.00831156D+00, I2 + 5 6.30216833D+00, 6.66608544D+00, 6.98501310D+00, 7.28084595D+00, I2 + 6 8.07402839D+00, 8.35380783D+00, 8.62057823D+00, 9.10044942D+00, I2 + 7 9.58678059D+00, 9.99122364D+00, 1.02829482D+01, 1.04993938D+01, I2 + 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00, 1.524 / I2 + DATA TQ_Cs2/ 070820 + 1 1.000000000000, 1.092450222163, 1.278100171525, 1.429174798440, Cs2 + 2 1.585550059494, 1.800050170176, 2.029849752876, 2.214450034297, Cs2 + 3 2.398074933282, 2.578350208950, 2.745399973827, 2.895550360492, Cs2 + 4 3.055875152125, 3.134800189532, 3.209650081709, 3.326775200402, Cs2 + 5 3.412675345357, 3.501924664339, 3.588949934258, 3.844500160975, Cs2 + 6 3.980124577824, 4.118950047161, 4.370574997151, 4.623500246692, Cs2 + 7 4.982850026291, 5.297099732007, 5.583150347303, 5.845175244953, Cs2 + 8 6.000000000000, 18*0.0D+00/ Cs2 + DATA Q_Cs2/ 070820 + 1 2.73981004D+00, 2.83455560D+00, 3.03548761D+00, 3.21701396D+00, Cs2 + 2 3.42703291D+00, 3.75189938D+00, 4.13949264D+00, 4.47313975D+00, Cs2 + 3 4.81978346D+00, 5.17186038D+00, 5.50835687D+00, 5.82292962D+00, Cs2 + 4 6.18444355D+00, 6.37743765D+00, 6.56957475D+00, 6.87899477D+00, Cs2 + 5 7.10205349D+00, 7.32162615D+00, 7.52001233D+00, 8.02149637D+00, Cs2 + 6 8.25606562D+00, 8.48339757D+00, 8.86606109D+00, 9.21148606D+00, Cs2 + 7 9.64697174D+00, 9.99428900D+00, 1.02958767D+01, 1.05655693D+01, Cs2 + 8 1.07231893D+01, 18*0.0D+00, 0.404 / Cs2 + DATA TQ_H2p/ 070820 + 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2+ + 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2+ + 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2+ + 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2+ + 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2+ + 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2+ + 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2+ + 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2+ + 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2+ + A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2+ + B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2+ + C 5.921424842575, 5.969500162036, 6.000000000000/ H2+ + DATA Q_H2p/ 070820 + 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2+ + 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2+ + 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2+ + 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2+ + 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2+ + 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2+ + 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2+ + 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2+ + 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2+ + A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2+ + B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2+ + C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00, 2.639 / H2+ + DATA TQ_He2p/ 070820 + 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2+ + 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2+ + 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2+ + 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2+ + 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2+ + 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2+ + 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2+ + 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2+ + 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2+ + DATA Q_He2p/ 070820 + 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2+ + 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2+ + 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2+ + 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2+ + 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2+ + 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2+ + 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2+ + 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2+ + 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00, 2.433 / He2+ + DATA TQ_C2p/ 070820 + 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2+ + 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2+ + 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2+ + 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2+ + 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2+ + 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2+ + 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2+ + DATA Q_C2p/ 070820 + 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2+ + 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2+ + 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2+ + 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2+ + 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2+ + 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2+ + 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00, C2+ + 8 6.189 / C2+ + DATA TQ_N2p/ 070820 + 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2+ + 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2+ + 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2+ + 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2+ + 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2+ + 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2+ + 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2+ + 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2+ + 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2+ + DATA Q_N2p/ 070820 + 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2+ + 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2+ + 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2+ + 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2+ + 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2+ + 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2+ + 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2+ + 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2+ + 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00, 8.693 / N2+ + DATA TQ_O2p/ 070820 + 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2+ + 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2+ + 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2+ + 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2+ + 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2+ + 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2+ + 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2+ + 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2+ + 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2+ + A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2+ + DATA Q_O2p/ 070820 + 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2+ + 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2+ + 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2+ + 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2+ + 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2+ + 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2+ + 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2+ + 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2+ + 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2+ + A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00, 6.351 / O2+ + DATA TQ_Ne2p/ 070820 + 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2+ + 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2+ + 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2+ + 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2+ + 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2+ + 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2+ + 7 6.000000000000, 22*0.0D+00/ Ne2+ + DATA Q_Ne2p/ 070820 + 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2+ + 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2+ + 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2+ + 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2+ + 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2+ + 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2+ + 7 8.08698787D+00, 22*0.0D+00, 1.246 / Ne2+ + DATA TQ_P2p/ 070820 + 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2+ + 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2+ + 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2+ + 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2+ + 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2+ + 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2+ + 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2+ + 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2+ + DATA Q_P2p/ 070820 + 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2+ + 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2+ + 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2+ + 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2+ + 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2+ + 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2+ + 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2+ + 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00, 4.937 / P2+ + DATA TQ_S2p/ 070820 + 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2+ + 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2+ + 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2+ + 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2+ + 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2+ + 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2+ + 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2+ + 8 6.000000000000, 18*0.0D+00/ S2+ + DATA Q_S2p/ 070820 + 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2+ + 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2+ + 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2+ + 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2+ + 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2+ + 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2+ + 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2+ + 8 9.32791437D+00, 18*0.0D+00, 5.128 / S2+ + DATA TQ_H2m/ 070820 + 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2- + 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2- + 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2- + 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2- + 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2- + 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2- + 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2- + 8 6.000000000000, 18*0.0D+00/ H2- + DATA Q_H2m/ 070820 + 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2- + 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2- + 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2- + 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2- + 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2- + 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2- + 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2- + 8 5.38267523D+00, 18*0.0D+00, 0.139 / H2- + DATA TQ_C2m/ 070820 + 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2- + 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2- + 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2- + 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2- + 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2- + 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2- + 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2- + 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2- + DATA Q_C2m/ 070820 + 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2- + 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2- + 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2- + 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2- + 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2- + 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2- + 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2- + 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00, C2- + 9 8.130 / C2- + DATA TQ_LiH/ 070820 + 1 1.000000000000, 1.024500086928, 1.062675012498, 1.160324850430, LiH + 2 1.285249843264, 1.427574765228, 1.793450043898, 2.216324929048, LiH + 3 2.351450139487, 2.488999938908, 2.850875231735, 2.994125040949, LiH + 4 3.149824633945, 3.297899744966, 3.441174842444, 3.543174676372, LiH + 5 3.637999901490, 3.705299990133, 3.773624840030, 3.912550385195, LiH + 6 3.987325169285, 4.062275052225, 4.206025144788, 4.278125055711, LiH + 7 4.354274678908, 4.437874947947, 4.522999938250, 4.699999824634, LiH + 8 4.831125186144, 4.984449738793, 5.135850091898, 5.293424736887, LiH + 9 5.584900051305, 5.860349725517, 5.944374796927, 6.000000000000, LiH + A 11*0.0D+00/ LiH + DATA Q_LiH/ 070820 + 1 1.35052985D-01, 1.49978809D-01, 1.74464003D-01, 2.42844694D-01, LiH + 2 3.39562723D-01, 4.58727440D-01, 7.91422670D-01, 1.19972013D+00, LiH + 3 1.33298774D+00, 1.47020639D+00, 1.86212306D+00, 2.04549894D+00, LiH + 4 2.27064072D+00, 2.51152540D+00, 2.77205055D+00, 2.97613217D+00, LiH + 5 3.17899963D+00, 3.32903177D+00, 3.48592458D+00, 3.82881480D+00, LiH + 6 4.03709343D+00, 4.26621355D+00, 4.73799142D+00, 4.97211344D+00, LiH + 7 5.20735691D+00, 5.44710252D+00, 5.67007688D+00, 6.07066996D+00, LiH + 8 6.32188037D+00, 6.57850565D+00, 6.80268105D+00, 7.01381358D+00, LiH + 9 7.36559132D+00, 7.67081494D+00, 7.76076657D+00, 7.81973138D+00, LiH + A 11*0.0D+00, 2.416 / LiH + DATA TQ_BeH/ 070820 + 1 1.000000000000, 1.025825118198, 1.066150085047, 1.166924999251, BeH + 2 1.292450034910, 1.433324896396, 1.639724857748, 1.857950079602, BeH + 3 2.101175189873, 2.362400159004, 2.531750103629, 2.685725289858, BeH + 4 2.924125003956, 3.079225071973, 3.215974980940, 3.330625047433, BeH + 5 3.509550130035, 3.689924612863, 3.757424721776, 3.833425307534, BeH + 6 3.968299890894, 4.114174918637, 4.214800129533, 4.326825192713, BeH + 7 4.443999850985, 4.551499944619, 4.837724662171, 5.193899883283, BeH + 8 5.492150233937, 5.829674986174, 5.932374912931, 6.000000000000, BeH + 9 15*0.0D+00/ BeH + DATA Q_BeH/ 070820 + 1 6.51544459D-02, 7.62765116D-02, 9.55810321D-02, 1.53019135D-01, BeH + 2 2.38848179D-01, 3.48070873D-01, 5.23986886D-01, 7.22827216D-01, BeH + 3 9.53642837D-01, 1.20787080D+00, 1.37500999D+00, 1.52914984D+00, BeH + 4 1.78192464D+00, 1.96737251D+00, 2.15121054D+00, 2.32182645D+00, BeH + 5 2.62027437D+00, 2.97174163D+00, 3.12192497D+00, 3.30554330D+00, BeH + 6 3.66654331D+00, 4.08914067D+00, 4.38510607D+00, 4.70796534D+00, BeH + 7 5.03139133D+00, 5.31243121D+00, 5.98896582D+00, 6.69902072D+00, BeH + 8 7.18415785D+00, 7.63991106D+00, 7.76511257D+00, 7.84507263D+00, BeH + 9 15*0.0D+00, 1.961 / BeH + DATA TQ_BH/ 070820 + 1 1.000000000000, 1.027150141070, 1.069625174036, 1.174025169028, BH + 2 1.304274799637, 1.445225185406, 1.648200042184, 1.863275055045, BH + 3 2.112675156964, 2.379675055616, 2.557474899847, 2.727399971703, BH + 4 3.006099925581, 3.116125013111, 3.234574716208, 3.459675091709, BH + 5 3.648824807058, 3.777550160559, 3.896325232077, 4.042624553703, BH + 6 4.155774896469, 4.279924751118, 4.539924993986, 4.765900189189, BH + 7 5.346025101677, 5.596225064950, 5.799425067712, 5.923899953222, BH + 8 6.000000000000, 18*0.0D+00/ BH + DATA Q_BH/ 070820 + 1 4.15504501D-02, 5.05662129D-02, 6.69399420D-02, 1.18345460D-01, BH + 2 2.00671250D-01, 3.05370893D-01, 4.74095211D-01, 6.67212071D-01, BH + 3 9.01999156D-01, 1.16082379D+00, 1.33588411D+00, 1.50550422D+00, BH + 4 1.80229702D+00, 1.93414966D+00, 2.08993480D+00, 2.43136313D+00, BH + 5 2.77093497D+00, 3.03732641D+00, 3.30950223D+00, 3.66650659D+00, BH + 6 3.94681478D+00, 4.24984884D+00, 4.84510594D+00, 5.29691493D+00, BH + 7 6.18962809D+00, 6.49781029D+00, 6.72997451D+00, 6.86678512D+00, BH + 8 6.94891100D+00, 18*0.0D+00, 3.526 / BH + DATA TQ_CH/ 070820 + 1 1.000000000000, 1.173400153049, 1.352299968787, 1.501275029849, CH + 2 1.645824998336, 1.889099838928, 2.089299991354, 2.339149982452, CH + 3 2.590700042421, 2.755125098355, 2.914250076732, 3.257199743645, CH + 4 3.412325335072, 3.589975154366, 3.726075198994, 3.831650279674, CH + 5 3.943250001997, 4.090675046569, 4.166849658089, 4.246025127661, CH + 6 4.353949734018, 4.456725299918, 4.652200103761, 4.824849816870, CH + 7 4.993625104189, 5.239499840183, 5.366225027662, 5.501924682728, CH + 8 5.675225153896, 5.824449898742, 5.931275091934, 5.973149977475, CH + 9 6.000000000000, 14*0.0D+00/ CH + DATA Q_CH/ 070820 + 1 1.07938797D+00, 1.08220703D+00, 1.09814903D+00, 1.13262998D+00, CH + 2 1.18892732D+00, 1.32908283D+00, 1.47621589D+00, 1.68573211D+00, CH + 3 1.91467341D+00, 2.07086946D+00, 2.22814186D+00, 2.62299670D+00, CH + 4 2.84972340D+00, 3.15978821D+00, 3.43548588D+00, 3.67297643D+00, CH + 5 3.94482883D+00, 4.32242285D+00, 4.51712015D+00, 4.71419656D+00, CH + 6 4.97008915D+00, 5.19879308D+00, 5.60046806D+00, 5.93381537D+00, CH + 7 6.25044871D+00, 6.69183963D+00, 6.90412671D+00, 7.11716801D+00, CH + 8 7.36796149D+00, 7.56704273D+00, 7.70161935D+00, 7.75283327D+00, CH + 9 7.78525985D+00, 14*0.0D+00, 3.459 / CH + DATA TQ_NH/ 070820 + 1 1.000000000000, 1.033799806966, 1.087400090412, 1.214300128751, NH + 2 1.380375111127, 1.509025202161, 1.743574862759, 1.992774839548, NH + 3 2.241100014623, 2.498825179425, 2.671974741775, 2.839074965766, NH + 4 2.986900054716, 3.147225086403, 3.354399634102, 3.484274782530, NH + 5 3.607550068234, 3.752924668295, 3.854724597894, 3.935850297345, NH + 6 4.013149953365, 4.175000195062, 4.251399766906, 4.330024930191, NH + 7 4.435325362458, 4.536550177429, 4.724025182026, 4.894600380645, NH + 8 5.062025072611, 5.328575163963, 5.621500211944, 5.859399751340, NH + 9 5.944749734512, 6.000000000000, 13*0.0D+00/ NH + DATA Q_NH/ 070820 + 1 4.88794663D-01, 4.93630140D-01, 5.04157775D-01, 5.45651989D-01, NH + 2 6.34708210D-01, 7.23604309D-01, 9.11981718D-01, 1.13383714D+00, NH + 3 1.36718143D+00, 1.61664972D+00, 1.78687411D+00, 1.95316843D+00, NH + 4 2.10444689D+00, 2.27995836D+00, 2.53929105D+00, 2.72699055D+00, NH + 5 2.92681652D+00, 3.19656177D+00, 3.41368164D+00, 3.60544416D+00, NH + 6 3.80196216D+00, 4.23673832D+00, 4.44146358D+00, 4.64537179D+00, NH + 7 4.90285077D+00, 5.13135394D+00, 5.50891002D+00, 5.81281886D+00, NH + 8 6.08565145D+00, 6.48022093D+00, 6.86604427D+00, 7.15063712D+00, NH + 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00, 3.406 / NH + DATA TQ_OH/ 070820 + 1 1.000000000000, 1.208724996808, 1.465825166175, 1.565150042784, OH + 2 1.671150102995, 1.836800071062, 2.110099698252, 2.339625084024, OH + 3 2.588449818391, 2.767174973546, 2.925825053371, 3.178374943951, OH + 4 3.375624906686, 3.613674991653, 3.709400132708, 3.799074992512, OH + 5 3.930750188759, 4.051949854192, 4.144775406157, 4.237250141562, OH + 6 4.389225186177, 4.517274956027, 4.676924870557, 4.783900024867, OH + 7 4.894600380645, 5.003049700843, 5.185600313879, 5.447500242678, OH + 8 5.746200145710, 5.902425151557, 5.961849728222, 6.000000000000, OH + 9 15*0.0D+00/ OH + DATA Q_OH/ 070820 + 1 1.07919813D+00, 1.08016888D+00, 1.09772270D+00, 1.11783602D+00, OH + 2 1.15088024D+00, 1.22645146D+00, 1.40318914D+00, 1.58582710D+00, OH + 3 1.80512358D+00, 1.97134077D+00, 2.12384152D+00, 2.38508416D+00, OH + 4 2.62282127D+00, 2.96847032D+00, 3.12793307D+00, 3.28942608D+00, OH + 5 3.55126392D+00, 3.81864826D+00, 4.03532200D+00, 4.25583594D+00, OH + 6 4.62463334D+00, 4.94598910D+00, 5.35557988D+00, 5.62311555D+00, OH + 7 5.88446380D+00, 6.12128175D+00, 6.47647742D+00, 6.90630461D+00, OH + 8 7.31667094D+00, 7.50907137D+00, 7.57939525D+00, 7.62384258D+00, OH + 9 15*0.0D+00, 4.406 / OH + DATA TQ_HF/ 070820 + 1 1.000000000000, 1.037124879301, 1.098174875079, 1.247649936558, HF + 2 1.375450017278, 1.537099879224, 1.732850090232, 1.967575202280, HF + 3 2.254725072319, 2.621975301731, 2.794599978907, 2.961699759104, HF + 4 3.113550018859, 3.274699675067, 3.506474875632, 3.698850010909, HF + 5 3.887324831845, 4.018625180801, 4.111274935872, 4.206400224865, HF + 6 4.288800148041, 4.390675241300, 4.467099811312, 4.549175028768, HF + 7 4.677999877295, 4.813799784802, 4.946299982179, 5.080850107457, HF + 8 5.403549972397, 5.727100048457, 5.894925428607, 5.958850239584, HF + 9 6.000000000000, 14*0.0D+00/ HF + DATA Q_HF/ 070820 + 1 3.50501696D-03, 5.67609349D-03, 1.14923002D-02, 4.38057874D-02, HF + 2 9.73393641D-02, 1.95355050D-01, 3.42947169D-01, 5.43552461D-01, HF + 3 8.08252497D-01, 1.16254050D+00, 1.33248554D+00, 1.49915626D+00, HF + 4 1.65562132D+00, 1.83462494D+00, 2.13340810D+00, 2.42863038D+00, HF + 5 2.76556254D+00, 3.03279775D+00, 3.23572290D+00, 3.45130081D+00, HF + 6 3.64166044D+00, 3.88383408D+00, 4.07349162D+00, 4.28546504D+00, HF + 7 4.62747240D+00, 4.98161243D+00, 5.30628797D+00, 5.60983624D+00, HF + 8 6.23325956D+00, 6.73465015D+00, 6.95944244D+00, 7.04040091D+00, HF + 9 7.09136540D+00, 14*0.0D+00, 5.852 / HF + DATA TQ_NaH/ 070820 + 1 1.000000000000, 1.023825063940, 1.060899972876, 1.156125017134, NaH + 2 1.411099873437, 1.751600038514, 2.141650069651, 2.391300126859, NaH + 3 2.535374932932, 2.764875330776, 2.897899970035, 3.037750332450, NaH + 4 3.263875102620, 3.480699690231, 3.591824853882, 3.766800032324, NaH + 5 3.915499881774, 4.030624872391, 4.199649865097, 4.329949932923, NaH + 6 4.502524592244, 4.664600024220, 4.969725197225, 5.126349761523, NaH + 7 5.291499699219, 5.582425441726, 5.848250010250, 5.940024586445, NaH + 8 6.000000000000, 18*0.0D+00/ NaH + DATA Q_NaH/ 070820 + 1 2.61321662D-01, 2.79431279D-01, 3.08263122D-01, 3.85466601D-01, NaH + 2 6.08392080D-01, 9.27616764D-01, 1.30774365D+00, 1.55574095D+00, NaH + 3 1.70280181D+00, 1.95759800D+00, 2.12556107D+00, 2.32256219D+00, NaH + 4 2.68787450D+00, 3.09717137D+00, 3.33406854D+00, 3.74163115D+00, NaH + 5 4.11326746D+00, 4.41614720D+00, 4.87217471D+00, 5.21146250D+00, NaH + 6 5.61900821D+00, 5.95138759D+00, 6.46483605D+00, 6.68698117D+00, NaH + 7 6.90087708D+00, 7.24415850D+00, 7.53543715D+00, 7.63298415D+00, NaH + 8 7.69612841D+00, 18*0.0D+00, 1.874 / NaH + DATA TQ_MgH/ 070820 + 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161449881240, MgH + 2 1.425700063803, 1.786699878423, 2.213899912582, 2.355674681071, MgH + 3 2.502649622747, 2.640400275037, 2.868875070716, 3.000974836940, MgH + 4 3.143125051267, 3.317425083550, 3.421799788304, 3.514450215621, MgH + 5 3.653799941257, 3.939974606728, 4.089975159591, 4.208000376189, MgH + 6 4.314374678332, 4.409974858808, 4.635625119687, 4.796599809618, MgH + 7 4.955700090261, 5.232600046992, 5.530099741504, 5.836049855758, MgH + 8 5.935200375597, 6.000000000000, 17*0.0D+00/ MgH + DATA Q_MgH/ 070820 + 1 5.08273203D-01, 5.25741345D-01, 5.53802531D-01, 6.30137675D-01, MgH + 2 8.55556570D-01, 1.19105186D+00, 1.60660154D+00, 1.74679029D+00, MgH + 3 1.89347781D+00, 2.03432602D+00, 2.28845983D+00, 2.45568128D+00, MgH + 4 2.65689910D+00, 2.93623191D+00, 3.12265831D+00, 3.30305055D+00, MgH + 5 3.60670749D+00, 4.33711051D+00, 4.74461442D+00, 5.05614928D+00, MgH + 6 5.32051602D+00, 5.54230488D+00, 6.01259082D+00, 6.31381354D+00, MgH + 7 6.59066133D+00, 7.02740942D+00, 7.43737626D+00, 7.80998436D+00, MgH + 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00, 1.260 / MgH + DATA TQ_AlH/ 070820 + 1 1.000000000000, 1.024700093739, 1.063150021477, 1.162174901095, AlH + 2 1.424750174919, 1.763499840082, 2.204849943981, 2.402350112069, AlH + 3 2.572800186176, 2.847149892497, 3.019975447026, 3.192525104130, AlH + 4 3.345150265338, 3.461324819234, 3.580324996310, 3.681375064910, AlH + 5 3.787325354642, 3.930400251560, 4.006599841036, 4.086474796391, AlH + 6 4.188049916581, 4.277525157242, 4.480299620016, 4.635650115615, AlH + 7 4.792924631644, 5.143550160128, 5.493550125855, 5.785324917908, AlH + 8 5.916649678051, 6.000000000000, 17*0.0D+00/ AlH + DATA Q_AlH/ 070820 + 1 1.79398302D-01, 1.96125505D-01, 2.23156241D-01, 2.97480046D-01, AlH + 2 5.17470284D-01, 8.29169723D-01, 1.25654030D+00, 1.45159173D+00, AlH + 3 1.62184739D+00, 1.91204704D+00, 2.12117837D+00, 2.36064154D+00, AlH + 4 2.60024303D+00, 2.80045005D+00, 3.02275436D+00, 3.22705549D+00, AlH + 5 3.45652241D+00, 3.77983022D+00, 3.95004436D+00, 4.12193867D+00, AlH + 6 4.32742438D+00, 4.49530056D+00, 4.83492309D+00, 5.06573817D+00, AlH + 7 5.28152430D+00, 5.71873427D+00, 6.11479811D+00, 6.42657377D+00, AlH + 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00, 2.936 / AlH + DATA TQ_SiH/ 070820 + 1 1.000000000000, 1.035049830080, 1.089700157215, 1.226274922073, SiH + 2 1.376400037083, 1.529625221137, 1.728699996521, 1.972124852152, SiH + 3 2.209975059077, 2.470025247938, 2.686200213277, 2.985149685851, SiH + 4 3.111024874541, 3.235899845266, 3.515550239349, 3.618850076618, SiH + 5 3.811800118293, 3.932874959875, 4.086999707121, 4.231174787554, SiH + 6 4.471250064145, 4.601875069066, 4.771750152870, 4.941349866798, SiH + 7 5.067175053447, 5.199674865453, 5.341049967058, 5.477175021575, SiH + 8 5.838299785989, 5.935400342463, 6.000000000000, 16*0.0D+00/ SiH + DATA Q_SiH/ 070820 + 1 1.08936696D+00, 1.09330412D+00, 1.10151722D+00, 1.13512154D+00, SiH + 2 1.19528492D+00, 1.27960704D+00, 1.41632243D+00, 1.61247585D+00, SiH + 3 1.82352756D+00, 2.06729080D+00, 2.27746301D+00, 2.59565620D+00, SiH + 4 2.75033271D+00, 2.92042686D+00, 3.36566858D+00, 3.55365574D+00, SiH + 5 3.94845161D+00, 4.23070381D+00, 4.61500758D+00, 4.97471134D+00, SiH + 6 5.54634292D+00, 5.84671565D+00, 6.22947751D+00, 6.59677457D+00, SiH + 7 6.85309645D+00, 7.10384502D+00, 7.34847630D+00, 7.56307794D+00, SiH + 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00, SiH + 9 3.030 / SiH + DATA TQ_PH/ 070820 + 1 1.000000000000, 1.026125123376, 1.066800101211, 1.170100070462, PH + 2 1.304199798613, 1.454599912580, 1.643149946573, 1.846049827844, PH + 3 2.088999928006, 2.339250003836, 2.533425115661, 2.715875016334, PH + 4 2.859124797568, 3.006299891939, 3.253099709690, 3.541749659325, PH + 5 3.763249957841, 3.862950123204, 3.965325105991, 4.107024963398, PH + 6 4.179150124977, 4.254400000767, 4.353549801846, 4.448200101606, PH + 7 4.621900291001, 4.802749827573, 4.981774928336, 5.244724927171, PH + 8 5.555850158025, 5.844725212621, 5.938649804396, 6.000000000000, PH + 9 15*0.0D+00/ PH + DATA Q_PH/ 070820 + 1 5.80983186D-01, 5.95221598D-01, 6.19029320D-01, 6.87066997D-01, PH + 2 7.87539478D-01, 9.11403333D-01, 1.07775658D+00, 1.26563661D+00, PH + 3 1.49797968D+00, 1.74230296D+00, 1.93407078D+00, 2.11622595D+00, PH + 4 2.26334670D+00, 2.42433083D+00, 2.73601721D+00, 3.19771185D+00, PH + 5 3.64571364D+00, 3.87896657D+00, 4.13766356D+00, 4.51200454D+00, PH + 6 4.70042923D+00, 4.88998942D+00, 5.12446102D+00, 5.33037401D+00, PH + 7 5.66759416D+00, 5.97942185D+00, 6.26428774D+00, 6.65023591D+00, PH + 8 7.05978543D+00, 7.40265162D+00, 7.50846383D+00, 7.57641934D+00, PH + 9 15*0.0D+00, 3.028 / PH + DATA TQ_HS/ 070820 + 1 1.000000000000, 1.033824807423, 1.087525092817, 1.228049958588, HS + 2 1.367299827334, 1.507150157465, 1.734825133690, 1.935974975560, HS + 3 2.165424874516, 2.378999908238, 2.587324640122, 2.770550382910, HS + 4 3.188299858056, 3.561450165949, 3.669900039162, 3.801924863778, HS + 5 3.887399818667, 3.978924732679, 4.131249916780, 4.201500127916, HS + 6 4.280549857890, 4.374150132554, 4.465475085298, 4.671199882467, HS + 7 4.890300293536, 5.167899627539, 5.518425129391, 5.762324850184, HS + 8 5.909824886867, 6.000000000000, 17*0.0D+00/ HS + DATA Q_HS/ 070820 + 1 7.81525218D-01, 7.83186883D-01, 7.87090169D-01, 8.07782802D-01, HS + 2 8.47856092D-01, 9.09066425D-01, 1.04702682D+00, 1.19795795D+00, HS + 3 1.39178181D+00, 1.58541585D+00, 1.78203160D+00, 1.95985177D+00, HS + 4 2.41443559D+00, 2.96018615D+00, 3.15072639D+00, 3.40714695D+00, HS + 5 3.59077424D+00, 3.80303624D+00, 4.17624215D+00, 4.34693911D+00, HS + 6 4.53205276D+00, 4.73866987D+00, 4.92652158D+00, 5.30687383D+00, HS + 7 5.66319206D+00, 6.06177529D+00, 6.50201563D+00, 6.78040320D+00, HS + 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00, 3.614 / HS + DATA TQ_HCl/ 070820 + 1 1.000000000000, 1.024175075860, 1.061949996707, 1.155275154985, HCl + 2 1.281275012396, 1.419900077318, 1.619924888617, 1.825824836663, HCl + 3 2.161750233638, 2.504650032127, 2.683300052519, 2.839325020297, HCl + 4 3.091799860420, 3.259000010167, 3.414575044111, 3.628299748346, HCl + 5 3.745399964299, 3.866250050744, 4.026549955528, 4.096974930833, HCl + 6 4.168549776897, 4.266250138743, 4.326875203363, 4.382224749135, HCl + 7 4.433650126272, 4.513099938580, 4.577475321624, 4.647400042280, HCl + 8 4.717249762713, 4.806700019631, 4.897325061972, 5.082125385609, HCl + 9 5.455350002667, 5.699024965827, 5.880400037135, 5.953375193794, HCl + A 6.000000000000, 10*0.0D+00/ HCl + DATA Q_HCl/ 070820 + 1 6.04745499D-02, 7.04340892D-02, 8.77296973D-02, 1.38698740D-01, HCl + 2 2.22303916D-01, 3.27841963D-01, 4.96214625D-01, 6.82056353D-01, HCl + 3 1.00051782D+00, 1.33571449D+00, 1.51263055D+00, 1.66893641D+00, HCl + 4 1.93647637D+00, 2.13759473D+00, 2.35024942D+00, 2.68665751D+00, HCl + 5 2.89348660D+00, 3.12584308D+00, 3.46849120D+00, 3.63127864D+00, HCl + 6 3.80489224D+00, 4.06368101D+00, 4.24542788D+00, 4.42976822D+00, HCl + 7 4.61627882D+00, 4.92472298D+00, 5.18175855D+00, 5.45764293D+00, HCl + 8 5.72325778D+00, 6.04376626D+00, 6.34408712D+00, 6.88254792D+00, HCl + 9 7.71511152D+00, 8.12456142D+00, 8.38458628D+00, 8.48139685D+00, HCl + A 8.54134678D+00, 10*0.0D+00, 4.419 / HCl + DATA TQ_KH/ 070820 + 1 1.000000000000, 1.058424917560, 1.149325082136, 1.390524870935, KH + 2 1.691925101230, 2.029324844424, 2.207750422239, 2.375000007897, KH + 3 2.594750220414, 2.806849994726, 3.189399667687, 3.305250265420, KH + 4 3.442075039304, 3.532250216476, 3.629800078074, 3.769200289952, KH + 5 3.844300117229, 3.922574676162, 4.022675028439, 4.112150127045, KH + 6 4.299275044639, 4.483174974715, 4.668299714364, 4.864399872009, KH + 7 5.076425112137, 5.446975122773, 5.775824791290, 6.000000000000, KH + 8 19*0.0D+00/ KH + DATA Q_KH/ 070820 + 1 6.86822243D-01, 7.36090780D-01, 8.15068903D-01, 1.03470546D+00, KH + 2 1.32185790D+00, 1.65198334D+00, 1.82872723D+00, 1.99648056D+00, KH + 3 2.22880478D+00, 2.48472078D+00, 3.06425641D+00, 3.27133158D+00, KH + 4 3.53760119D+00, 3.72847620D+00, 3.94855797D+00, 4.27498632D+00, KH + 5 4.44768303D+00, 4.61993611D+00, 4.82502454D+00, 4.99280524D+00, KH + 6 5.30043643D+00, 5.55954602D+00, 5.79370273D+00, 6.02481808D+00, KH + 7 6.26268701D+00, 6.65969674D+00, 7.00008438D+00, 7.22855583D+00, KH + 8 19*0.0D+00, 1.759 / KH + DATA TQ_CaH/ 070820 + 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161224875078, CaH + 2 1.418175025408, 1.735350145567, 2.193549951582, 2.349050179280, CaH + 3 2.496800255657, 2.844975249949, 3.001774703147, 3.166224743194, CaH + 4 3.310000409143, 3.459500122024, 3.565449663294, 3.690899792355, CaH + 5 3.775874811595, 3.892274971433, 4.088699882703, 4.169399959875, CaH + 6 4.259750163794, 4.365649902864, 4.470550185306, 4.689324705591, CaH + 7 4.904749773213, 5.136749929839, 5.476850076902, 5.739649817611, CaH + 8 5.896825155262, 5.959900063505, 6.000000000000, 16*0.0D+00/ CaH + DATA Q_CaH/ 070820 + 1 6.07112027D-01, 6.26607170D-01, 6.57547675D-01, 7.39831451D-01, CaH + 2 9.68968614D-01, 1.26850432D+00, 1.71609544D+00, 1.87002327D+00, CaH + 3 2.01788354D+00, 2.39804530D+00, 2.60059188D+00, 2.84014415D+00, CaH + 4 3.07198530D+00, 3.33493608D+00, 3.53750075D+00, 3.80379836D+00, CaH + 5 4.00710385D+00, 4.31980712D+00, 4.90508412D+00, 5.14636082D+00, CaH + 6 5.40629637D+00, 5.69199383D+00, 5.95299865D+00, 6.43318241D+00, CaH + 7 6.83919275D+00, 7.22011373D+00, 7.69696281D+00, 8.01868695D+00, CaH + 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00, CaH + 9 2.270 / CaH + DATA TQ_TiH/ 070820 + 1 1.000000000000, 1.098574882803, 1.276300120171, 1.467100192320, TiH + 2 1.655875053184, 1.816375102377, 1.962775106907, 2.259750180244, TiH + 3 2.449149944258, 2.620675020303, 2.782575255160, 2.939274704990, TiH + 4 3.077575342405, 3.207300404949, 3.395800320101, 3.529799764301, TiH + 5 3.658325117187, 3.813424851027, 3.979549627810, 4.085499962177, TiH + 6 4.187749967688, 4.369000049181, 4.583575262773, 4.743825076276, TiH + 7 4.931600042584, 5.127924661237, 5.464550069624, 5.766525086305, TiH + 8 5.910299920246, 6.000000000000, 17*0.0D+00/ TiH + DATA Q_TiH/ 070820 + 1 1.14731427D+00, 1.15026516D+00, 1.16776275D+00, 1.21845907D+00, TiH + 2 1.31621745D+00, 1.44392411D+00, 1.59616167D+00, 1.98043085D+00, TiH + 3 2.24768070D+00, 2.49650481D+00, 2.74861761D+00, 3.02321479D+00, TiH + 4 3.29647073D+00, 3.57905185D+00, 4.03173583D+00, 4.38363952D+00, TiH + 5 4.74397821D+00, 5.19467377D+00, 5.66365980D+00, 5.94099684D+00, TiH + 6 6.18711273D+00, 6.56691169D+00, 6.93328916D+00, 7.16528187D+00, TiH + 7 7.40979337D+00, 7.64618481D+00, 8.02434700D+00, 8.34596979D+00, TiH + 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00, 2.071 / TiH + DATA TQ_CrH/ 070820 + 1 1.000000000000, 1.023975069049, 1.061324982522, 1.157399810356, CrH + 2 1.414874947605, 1.787574900679, 2.241350065711, 2.405424813012, CrH + 3 2.568224993469, 2.892249981093, 3.021300247353, 3.165724827100, CrH + 4 3.283325138671, 3.404699792102, 3.490949970251, 3.581850328826, CrH + 5 3.666999633919, 3.737325136908, 3.801174989984, 3.980424639070, CrH + 6 4.066274840722, 4.155924928910, 4.262999909653, 4.371025095009, CrH + 7 4.604324647995, 4.944574777741, 5.312075064027, 5.588324797528, CrH + 8 5.820074720758, 5.930475222118, 6.000000000000, 16*0.0D+00/ CrH + DATA Q_CrH/ 070820 + 1 9.65476407D-01, 9.81944940D-01, 1.00850396D+00, 1.08112817D+00, CrH + 2 1.29732439D+00, 1.64141098D+00, 2.08222760D+00, 2.24449578D+00, CrH + 3 2.40723461D+00, 2.75539777D+00, 2.91536760D+00, 3.11525601D+00, CrH + 4 3.29558662D+00, 3.49971954D+00, 3.65864010D+00, 3.84380616D+00, CrH + 5 4.03937278D+00, 4.21929709D+00, 4.39594822D+00, 4.92788635D+00, CrH + 6 5.18161479D+00, 5.43521982D+00, 5.71785997D+00, 5.97897398D+00, CrH + 7 6.46652920D+00, 7.03303336D+00, 7.52374307D+00, 7.84654758D+00, CrH + 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00, CrH + 9 1.918 / CrH + DATA TQ_MnH/ 070820 + 1 1.000000000000, 1.024475086077, 1.062625011553, 1.160749862069, MnH + 2 1.419675070548, 1.748674967951, 2.188774780509, 2.377149640534, MnH + 3 2.555325244928, 2.817325088285, 2.929300148217, 3.045525000236, MnH + 4 3.372125330642, 3.475950224833, 3.633524910764, 3.719150072661, MnH + 5 3.809650333407, 3.965100146739, 4.129124938013, 4.235399743326, MnH + 6 4.339049940725, 4.533900032069, 4.678149909456, 4.843049851992, MnH + 7 5.016974999157, 5.194374805594, 5.527475159697, 5.811525166774, MnH + 8 5.926599920822, 6.000000000000, 17*0.0D+00/ MnH + DATA Q_MnH/ 070820 + 1 1.05941964D+00, 1.07698083D+00, 1.10518568D+00, 1.18171165D+00, MnH + 2 1.40321603D+00, 1.70840262D+00, 2.13572464D+00, 2.32198235D+00, MnH + 3 2.50031490D+00, 2.77900358D+00, 2.91204687D+00, 3.06313324D+00, MnH + 4 3.56846690D+00, 3.75588718D+00, 4.07231926D+00, 4.26402456D+00, MnH + 5 4.48092462D+00, 4.87108796D+00, 5.27274218D+00, 5.51349055D+00, MnH + 6 5.72933706D+00, 6.08529380D+00, 6.31403753D+00, 6.54949322D+00, MnH + 7 6.77664222D+00, 6.99259649D+00, 7.36983171D+00, 7.67357427D+00, MnH + 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00, 2.590 / MnH + DATA TQ_FeH/ 070820 + 1 1.000000000000, 1.035999852615, 1.093150108697, 1.247974948210, FeH + 2 1.408574809859, 1.572750170524, 1.705049928246, 1.884050220092, FeH + 3 2.032025164706, 2.282450258494, 2.493150197888, 2.716474916746, FeH + 4 2.963924933352, 3.148674834276, 3.336349817608, 3.499600057395, FeH + 5 3.705124954277, 3.865099806026, 3.980299613551, 4.100950232633, FeH + 6 4.257149766821, 4.416999638370, 4.610324732965, 4.795100069994, FeH + 7 5.043399742631, 5.277500161473, 5.459600118209, 5.627549579284, FeH + 8 6.000000000000, 18*0.0D+00/ FeH + DATA Q_FeH/ 070820 + 1 1.00225149D+00, 1.00351122D+00, 1.00661513D+00, 1.02547414D+00, FeH + 2 1.06779042D+00, 1.13826668D+00, 1.21456836D+00, 1.34641029D+00, FeH + 3 1.48293141D+00, 1.77176446D+00, 2.06441300D+00, 2.42144255D+00, FeH + 4 2.88564987D+00, 3.29081727D+00, 3.75127430D+00, 4.17904697D+00, FeH + 5 4.73981906D+00, 5.18636520D+00, 5.50399872D+00, 5.82256776D+00, FeH + 6 6.20093069D+00, 6.54052684D+00, 6.88686714D+00, 7.15993211D+00, FeH + 7 7.46145049D+00, 7.70941033D+00, 7.89473373D+00, 8.06491817D+00, FeH + 8 8.44288964D+00, 18*0.0D+00, 1.485 / FeH + DATA TQ_CoH/ 070820 + 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165749983649, CoH + 2 1.295375100533, 1.441125075404, 1.796475107487, 2.235099695847, CoH + 3 2.400724762438, 2.561300201756, 2.838399818533, 2.951075043184, CoH + 4 3.078925121142, 3.256224902490, 3.488500006859, 3.630325067392, CoH + 5 3.760450147413, 3.863774986995, 3.965550065243, 4.115674916512, CoH + 6 4.268550153085, 4.413475220340, 4.570499792728, 4.768725178565, CoH + 7 4.917899642202, 5.075549929143, 5.255425048516, 5.426050008343, CoH + 8 5.798549876927, 5.920150061166, 6.000000000000, 16*0.0D+00/ CoH + DATA Q_CoH/ 070820 + 1 1.44199915D-01, 1.60027051D-01, 1.85934026D-01, 2.58122763D-01, CoH + 2 3.60074864D-01, 4.83566637D-01, 8.08336210D-01, 1.23223860D+00, CoH + 3 1.39556032D+00, 1.55581909D+00, 1.84982627D+00, 1.98352606D+00, CoH + 4 2.14942745D+00, 2.40600198D+00, 2.78512526D+00, 3.03733994D+00, CoH + 5 3.28168158D+00, 3.48480859D+00, 3.69218005D+00, 4.00507039D+00, CoH + 6 4.31896167D+00, 4.60269625D+00, 4.89467744D+00, 5.24670719D+00, CoH + 7 5.50002795D+00, 5.75379555D+00, 6.02295029D+00, 6.25833815D+00, CoH + 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00, CoH + 9 2.484 / CoH + DATA TQ_NiH/ 070820 + 1 1.000000000000, 1.088075109101, 1.255675130998, 1.400525104976, NiH + 2 1.535674867259, 1.859650126774, 2.007724750495, 2.169649986708, NiH + 3 2.296274868995, 2.416024776334, 2.616225022516, 2.818449964134, NiH + 4 3.032875208493, 3.306275088416, 3.478524789400, 3.634475104545, NiH + 5 3.738000091377, 3.841299925608, 3.982675033712, 4.138174951554, NiH + 6 4.305600202241, 4.478149859577, 4.595900107861, 4.726225177428, NiH + 7 4.855599672676, 4.978449805628, 5.254500008455, 5.528574973560, NiH + 8 5.834700076507, 5.934875382924, 6.000000000000, 16*0.0D+00/ NiH + DATA Q_NiH/ 070820 + 1 1.30190763D+00, 1.30394080D+00, 1.31702051D+00, 1.34564328D+00, NiH + 2 1.39116143D+00, 1.57032321D+00, 1.67779449D+00, 1.80800800D+00, NiH + 3 1.91721615D+00, 2.02652719D+00, 2.22795249D+00, 2.46649735D+00, NiH + 4 2.76604363D+00, 3.21378458D+00, 3.52865219D+00, 3.83715457D+00, NiH + 5 4.05820090D+00, 4.29264132D+00, 4.62569854D+00, 4.98224199D+00, NiH + 6 5.33138741D+00, 5.65084035D+00, 5.85071737D+00, 6.06036033D+00, NiH + 7 6.25990663D+00, 6.44276685D+00, 6.82929876D+00, 7.17846444D+00, NiH + 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00, NiH + 9 2.439 / NiH + DATA TQ_CuH/ 070820 + 1 1.000000000000, 1.024300080117, 1.062100000111, 1.158974822099, CuH + 2 1.281849917784, 1.416374980287, 1.635350183541, 1.835650064561, CuH + 3 2.072225159993, 2.324374925179, 2.474725310965, 2.624600065819, CuH + 4 2.757924775688, 2.993125207350, 3.159699882928, 3.313299883899, CuH + 5 3.445374764066, 3.575549922312, 3.668249708028, 3.764825294144, CuH + 6 3.840825005602, 3.909924856966, 3.976725100670, 4.082800404645, CuH + 7 4.166699682833, 4.232850023475, 4.298724918947, 4.391525094716, CuH + 8 4.472324878075, 4.600250357614, 4.739249899619, 4.931550051357, CuH + 9 5.193699915995, 5.467699789820, 5.821424995221, 5.929000088544, CuH + A 6.000000000000, 10*0.0D+00/ CuH + DATA Q_CuH/ 070820 + 1 1.21379011D-01, 1.35539068D-01, 1.58863403D-01, 2.24751546D-01, CuH + 2 3.18008111D-01, 4.28928011D-01, 6.22610477D-01, 8.08897907D-01, CuH + 3 1.03565691D+00, 1.28219091D+00, 1.43078969D+00, 1.58042998D+00, CuH + 4 1.71692946D+00, 1.97968101D+00, 2.19534105D+00, 2.42160376D+00, CuH + 5 2.63846334D+00, 2.87442220D+00, 3.05951132D+00, 3.27384242D+00, CuH + 6 3.46329996D+00, 3.65421489D+00, 3.85494077D+00, 4.19535370D+00, CuH + 7 4.46879954D+00, 4.67894972D+00, 4.87977803D+00, 5.14574237D+00, CuH + 8 5.36113776D+00, 5.67518238D+00, 5.98666443D+00, 6.37858736D+00, CuH + 9 6.84888201D+00, 7.26768429D+00, 7.72596538D+00, 7.85289065D+00, CuH + A 7.93441472D+00, 10*0.0D+00, 2.589 / CuH + DATA TQ_ZnH/ 070820 + 1 1.000000000000, 1.025125106114, 1.064250042270, 1.164449959677, ZnH + 2 1.442800123233, 1.771275010587, 2.206525250338, 2.390650234184, ZnH + 3 2.566574918681, 2.836199830174, 2.946600038056, 3.067775073230, ZnH + 4 3.219550160531, 3.376899688815, 3.522275083284, 3.611675004395, ZnH + 5 3.708675250303, 3.791749679805, 3.894175289274, 4.018625180801, ZnH + 6 4.121175122894, 4.210649932387, 4.319224835612, 4.412175312827, ZnH + 7 4.542049607651, 4.668124676063, 4.981124784129, 5.293774814384, ZnH + 8 5.574624881077, 5.818125023575, 5.929550204523, 6.000000000000, ZnH + 9 15*0.0D+00/ ZnH + DATA Q_ZnH/ 070820 + 1 4.69145532D-01, 4.85783850D-01, 5.12777194D-01, 5.86981311D-01, ZnH + 2 8.19330727D-01, 1.12139348D+00, 1.54257424D+00, 1.72439182D+00, ZnH + 3 1.90052139D+00, 2.18947231D+00, 2.32289194D+00, 2.48424695D+00, ZnH + 4 2.71173368D+00, 2.98156700D+00, 3.26665759D+00, 3.45874192D+00, ZnH + 5 3.67652090D+00, 3.86526703D+00, 4.09562418D+00, 4.37325326D+00, ZnH + 6 4.60634953D+00, 4.81426871D+00, 5.06634081D+00, 5.27468187D+00, ZnH + 7 5.54546250D+00, 5.78277143D+00, 6.28068394D+00, 6.69270102D+00, ZnH + 8 7.02181052D+00, 7.28906965D+00, 7.40778618D+00, 7.48199553D+00, ZnH + 9 15*0.0D+00, 0.839 / ZnH + DATA TQ_GaH/ 070820 + 1 1.000000000000, 1.023450051169, 1.059949951343, 1.153875180903, GaH + 2 1.404550186948, 1.773600069005, 2.231674914609, 2.399924619182, GaH + 3 2.564049747171, 2.879124919328, 3.009025015252, 3.151825012582, GaH + 4 3.291899647964, 3.437500006894, 3.557399905426, 3.699999807709, GaH + 5 3.766325111276, 3.830700076463, 4.009725178916, 4.087024702870, GaH + 6 4.172949751996, 4.272025126978, 4.368450146570, 4.581325205218, GaH + 7 4.754224955416, 4.929050110870, 5.218875034157, 5.576450125161, GaH + 8 5.844850240510, 5.938924758923, 6.000000000000, 16*0.0D+00/ GaH + DATA Q_GaH/ 070820 + 1 1.91461779D-01, 2.07682221D-01, 2.33777213D-01, 3.04989092D-01, GaH + 2 5.15429653D-01, 8.55752641D-01, 1.30054217D+00, 1.46693625D+00, GaH + 3 1.63111057D+00, 1.97013316D+00, 2.13112958D+00, 2.32857668D+00, GaH + 4 2.54447568D+00, 2.79291395D+00, 3.01917413D+00, 3.32797656D+00, GaH + 5 3.49185536D+00, 3.66349526D+00, 4.17761580D+00, 4.39843682D+00, GaH + 6 4.63256158D+00, 4.88312572D+00, 5.10632965D+00, 5.53887245D+00, GaH + 7 5.84723095D+00, 6.13247355D+00, 6.55858192D+00, 7.01901892D+00, GaH + 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00, GaH + 9 2.806 / GaH + DATA TQ_GeH/ 070820 + 1 1.000000000000, 1.032924790976, 1.084175029979, 1.212750113110, GeH + 2 1.508950200226, 1.717075197721, 1.954574906748, 2.177274811879, GeH + 3 2.403874911143, 2.539550035587, 2.670100064677, 2.895925298728, GeH + 4 3.103224827227, 3.420050084463, 3.530824908238, 3.664475032394, GeH + 5 3.748675214196, 3.838574851213, 3.995750045192, 4.073400076967, GeH + 6 4.154274848526, 4.260775086811, 4.351500136015, 4.558200022127, GeH + 7 4.710324996325, 4.858774867077, 5.139525228057, 5.290024945760, GeH + 8 5.434650362034, 5.823600036064, 5.929700236153, 6.000000000000, GeH + 9 15*0.0D+00/ GeH + DATA Q_GeH/ 070820 + 1 1.09493042D+00, 1.09991684D+00, 1.10973775D+00, 1.14658749D+00, GeH + 2 1.29636557D+00, 1.44346048D+00, 1.63809815D+00, 1.83697301D+00, GeH + 3 2.04931169D+00, 2.17988648D+00, 2.30858059D+00, 2.54753717D+00, GeH + 4 2.80262186D+00, 3.28431172D+00, 3.48160475D+00, 3.74522025D+00, GeH + 5 3.92923057D+00, 4.14122792D+00, 4.53316954D+00, 4.72504968D+00, GeH + 6 4.91719503D+00, 5.15454034D+00, 5.34239745D+00, 5.73166315D+00, GeH + 7 5.99714360D+00, 6.24673915D+00, 6.69175382D+00, 6.91137253D+00, GeH + 8 7.10915544D+00, 7.58782671D+00, 7.70847611D+00, 7.78676059D+00, GeH + 9 15*0.0D+00, 2.679 / GeH + DATA TQ_AsH/ 070820 + 1 1.000000000000, 1.027075139776, 1.069225163604, 1.177224811940, AsH + 2 1.318250128149, 1.476124918989, 1.862325172929, 2.321700073055, AsH + 3 2.498925162597, 2.673099779045, 2.825774972423, 2.976275169911, AsH + 4 3.092699793328, 3.216824835357, 3.382374731454, 3.585399976887, AsH + 5 3.727249998142, 3.879900097380, 4.037975303395, 4.254274972295, AsH + 6 4.421499816555, 4.672299695499, 4.844750211422, 5.151599943451, AsH + 7 5.321324983554, 5.498550245505, 5.818399976925, 5.928249930392, AsH + 8 6.000000000000, 18*0.0D+00/ AsH + DATA Q_AsH/ 070820 + 1 6.19510482D-01, 6.36389322D-01, 6.64092095D-01, 7.41647770D-01, AsH + 2 8.53577437D-01, 9.88775538D-01, 1.34509320D+00, 1.79146642D+00, AsH + 3 1.96672499D+00, 2.14055673D+00, 2.29690697D+00, 2.46077384D+00, AsH + 4 2.59874912D+00, 2.75957063D+00, 2.99766267D+00, 3.32437059D+00, AsH + 5 3.57275821D+00, 3.85753440D+00, 4.17168331D+00, 4.61984869D+00, AsH + 6 4.95771140D+00, 5.43035389D+00, 5.73898589D+00, 6.25991458D+00, AsH + 7 6.52410833D+00, 6.77850984D+00, 7.18940816D+00, 7.31951177D+00, AsH + 8 7.40220659D+00, 18*0.0D+00, 2.790 / AsH + DATA TQ_SeH/ 070820 + 1 1.000000000000, 1.024050071603, 1.061674990466, 1.158924821151, SeH + 2 1.269724977808, 1.386949892371, 1.757175165675, 2.024249735906, SeH + 3 2.296374852510, 2.481224785139, 2.647724990853, 2.863100080113, SeH + 4 2.947900158028, 3.048349835083, 3.243100197815, 3.471450009168, SeH + 5 3.627724621950, 3.775099641095, 4.258799970710, 4.493325165349, SeH + 6 4.715175132430, 4.949474898729, 5.060625321611, 5.184925394183, SeH + 7 5.340400075905, 5.484324772915, 5.815324660984, 5.927199821767, SeH + 8 6.000000000000, 18*0.0D+00/ SeH + DATA Q_SeH/ 070820 + 1 1.08734245D+00, 1.08954990D+00, 1.09386928D+00, 1.11086381D+00, SeH + 2 1.14215450D+00, 1.18975172D+00, 1.42090820D+00, 1.63785836D+00, SeH + 3 1.88200431D+00, 2.05570737D+00, 2.21675815D+00, 2.44084997D+00, SeH + 4 2.53951184D+00, 2.66755687D+00, 2.95302479D+00, 3.33931491D+00, SeH + 5 3.62429316D+00, 3.90222025D+00, 4.84763475D+00, 5.31421857D+00, SeH + 6 5.75534128D+00, 6.21337325D+00, 6.42194789D+00, 6.64407907D+00, SeH + 7 6.90230131D+00, 7.12159694D+00, 7.56590786D+00, 7.70186314D+00, SeH + 8 7.78752278D+00, 18*0.0D+00, 3.208 / SeH + DATA TQ_HBr/ 070820 + 1 1.000000000000, 1.027600150087, 1.070575196726, 1.180199839559, HBr + 2 1.318950141934, 1.477474949136, 1.691400093156, 1.918500032989, HBr + 3 2.179825269419, 2.463899916517, 2.633950017864, 2.788250262831, HBr + 4 3.036450148068, 3.201225071803, 3.360924840483, 3.599275225430, HBr + 5 3.718825004438, 3.840250102438, 3.921549827827, 4.010825100109, HBr + 6 4.079899952166, 4.151724981696, 4.248025354608, 4.307974981250, HBr + 7 4.364249885502, 4.416824667262, 4.497875362202, 4.563924772708, HBr + 8 4.633199832988, 4.701800196869, 4.788300248965, 4.876399763911, HBr + 9 5.063849769633, 5.247225355842, 5.447050139902, 5.725300352799, HBr + A 5.896350230428, 5.959425143160, 6.000000000000, 8*0.0D+00/ HBr + DATA Q_HBr/ 070820 + 1 1.05618807D-01, 1.20801580D-01, 1.46245969D-01, 2.19450161D-01, HBr + 2 3.24750571D-01, 4.56746084D-01, 6.47645826D-01, 8.60233965D-01, HBr + 3 1.11220605D+00, 1.39116338D+00, 1.55978095D+00, 1.71446127D+00, HBr + 4 1.97726119D+00, 2.17462475D+00, 2.39195753D+00, 2.76897002D+00, HBr + 5 2.98269851D+00, 3.21931322D+00, 3.39061785D+00, 3.59099703D+00, HBr + 6 3.75413235D+00, 3.93177901D+00, 4.19086926D+00, 4.37230057D+00, HBr + 7 4.56092029D+00, 4.75270546D+00, 5.06901154D+00, 5.33376450D+00, HBr + 8 5.60774018D+00, 5.86907462D+00, 6.17976874D+00, 6.47278817D+00, HBr + 9 7.01950310D+00, 7.46364559D+00, 7.86422822D+00, 8.31692758D+00, HBr + A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00, HBr + B 3.743 / HBr + DATA TQ_RbH/ 070820 + 1 1.000000000000, 1.058599921436, 1.149750091641, 1.392024914824, RbH + 2 1.682724889593, 2.010000229624, 2.173149787979, 2.328825118962, RbH + 3 2.580124951315, 2.783300133053, 2.952250297475, 3.140000349659, RbH + 4 3.284949868354, 3.409774870403, 3.508599933336, 3.604774572964, RbH + 5 3.751624720973, 3.824249922812, 3.900699766837, 4.005799970586, RbH + 6 4.104074702588, 4.279324852649, 4.462124690917, 4.641625064006, RbH + 7 4.847249873825, 5.061900094843, 5.484874684202, 5.844325123377, RbH + 8 6.000000000000, 18*0.0D+00/ RbH + DATA Q_RbH/ 070820 + 1 4.30431864D-01, 4.80947303D-01, 5.61568729D-01, 7.84775509D-01, RbH + 2 1.06326135D+00, 1.38413401D+00, 1.54584025D+00, 1.70170396D+00, RbH + 3 1.96679196D+00, 2.21234241D+00, 2.44828319D+00, 2.74677149D+00, RbH + 4 3.00332422D+00, 3.24432053D+00, 3.45059035D+00, 3.66417452D+00, RbH + 5 4.00174047D+00, 4.16541177D+00, 4.33046367D+00, 4.54154531D+00, RbH + 6 4.72126978D+00, 5.00416205D+00, 5.26146562D+00, 5.49071687D+00, RbH + 7 5.73584769D+00, 5.97853399D+00, 6.43195710D+00, 6.80275300D+00, RbH + 8 6.96116308D+00, 18*0.0D+00, 1.736 / RbH + DATA TQ_SrH/ 070820 + 1 1.000000000000, 1.059399939159, 1.152200150770, 1.394724965585, SrH + 2 1.708850013784, 2.131399868400, 2.286250116037, 2.437075050749, SrH + 3 2.757999792232, 2.896100269904, 3.028150054141, 3.215675032323, SrH + 4 3.363250059023, 3.456100168149, 3.585999875744, 3.682599897183, SrH + 5 3.792949648351, 3.901549945563, 4.052999869206, 4.190999791181, SrH + 6 4.285099864676, 4.380999954506, 4.577525322988, 4.713199775250, SrH + 7 4.873625243681, 5.045774943018, 5.221674983621, 5.542474549050, SrH + 8 5.827400304614, 5.932299925136, 6.000000000000, 16*0.0D+00/ SrH + DATA Q_SrH/ 070820 + 1 6.59898200D-01, 7.09234687D-01, 7.88930123D-01, 1.00820577D+00, SrH + 2 1.30661347D+00, 1.72043770D+00, 1.87403907D+00, 2.02508004D+00, SrH + 3 2.36969944D+00, 2.54078002D+00, 2.72261765D+00, 3.01304534D+00, SrH + 4 3.26792916D+00, 3.44094329D+00, 3.70394994D+00, 3.92043867D+00, SrH + 5 4.19214857D+00, 4.47974320D+00, 4.89363968D+00, 5.25927653D+00, SrH + 6 5.49161302D+00, 5.71015341D+00, 6.10059539D+00, 6.33233226D+00, SrH + 7 6.57710579D+00, 6.81417292D+00, 7.03685915D+00, 7.40948841D+00, SrH + 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00, SrH + 9 1.649 / SrH + DATA TQ_AgH/ 070820 + 1 1.000000000000, 1.025625114745, 1.065575070747, 1.168025019715, AgH + 2 1.450974828235, 1.797200127306, 2.248500246303, 2.434100216635, AgH + 3 2.609099802089, 2.913575191537, 3.034000013193, 3.159849857071, AgH + 4 3.393800200450, 3.509950212855, 3.619150030442, 3.688124902957, AgH + 5 3.753049694961, 3.924175014530, 4.018225095919, 4.191849966955, AgH + 6 4.301200004254, 4.420724942684, 4.580650065534, 4.752149649977, AgH + 7 5.026099854138, 5.335225008168, 5.601950060483, 5.825699954182, AgH + 8 5.932699933881, 6.000000000000, 17*0.0D+00/ AgH + DATA Q_AgH/ 070820 + 1 1.77211980D-01, 1.94502647D-01, 2.22536924D-01, 2.99480346D-01, AgH + 2 5.37807186D-01, 8.58045715D-01, 1.29621613D+00, 1.47976437D+00, AgH + 3 1.65492650D+00, 1.98267608D+00, 2.13100819D+00, 2.30224906D+00, AgH + 4 2.66878204D+00, 2.87557330D+00, 3.08769176D+00, 3.23181384D+00, AgH + 5 3.37472271D+00, 3.77580728D+00, 4.00314380D+00, 4.42789170D+00, AgH + 6 4.69711453D+00, 4.98534133D+00, 5.34565803D+00, 5.68852916D+00, AgH + 7 6.14821592D+00, 6.57427090D+00, 6.89500387D+00, 7.14490613D+00, AgH + 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00, 2.047 / AgH + DATA TQ_CdH/ 070820 + 1 1.000000000000, 1.022750027330, 1.058149911467, 1.149425084373, CdH + 2 1.388349818744, 1.763749844954, 2.193724922646, 2.461299818901, CdH + 3 2.825049822154, 2.964850132547, 3.117575277562, 3.310750294015, CdH + 4 3.517099988465, 3.693449970074, 3.888224962176, 3.972099912182, CdH + 5 4.055025303897, 4.210999873407, 4.284000018697, 4.365524875032, CdH + 6 4.459350158890, 4.552799836680, 4.753824871291, 4.980074551180, CdH + 7 5.266400109605, 5.502099651983, 5.729424655368, 5.893700176228, CdH + 8 5.958600281508, 6.000000000000, 17*0.0D+00/ CdH + DATA Q_CdH/ 070820 + 1 5.31458835D-01, 5.48131166D-01, 5.74747295D-01, 6.46653532D-01, CdH + 2 8.51234331D-01, 1.20019362D+00, 1.61875345D+00, 1.88452131D+00, CdH + 3 2.27330544D+00, 2.44691043D+00, 2.65833764D+00, 2.95808564D+00, CdH + 4 3.31415672D+00, 3.64769282D+00, 4.06066198D+00, 4.25828703D+00, CdH + 5 4.46521438D+00, 4.87074788D+00, 5.05915312D+00, 5.26310309D+00, CdH + 6 5.48643681D+00, 5.69561678D+00, 6.10310099D+00, 6.50292936D+00, CdH + 7 6.93858510D+00, 7.25229436D+00, 7.52771511D+00, 7.71512073D+00, CdH + 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00, 0.666 / CdH + DATA TQ_InH/ 070820 + 1 1.000000000000, 1.025175106977, 1.064425045579, 1.165124975350, InH + 2 1.436724988696, 1.801624915704, 2.228349808148, 2.498225280396, InH + 3 2.874100153860, 3.041524727349, 3.192025004755, 3.321425001782, InH + 4 3.445399769412, 3.560200372231, 3.627074641832, 3.694074862925, InH + 5 3.757574725173, 3.816049802997, 3.911225113530, 3.987900139402, InH + 6 4.067875043486, 4.146500200874, 4.243825104062, 4.340600042072, InH + 7 4.573700014507, 4.712699667372, 4.854274663759, 5.199824839975, InH + 8 5.670524984222, 5.872525398041, 5.950224863478, 6.000000000000, InH + 9 15*0.0D+00/ InH + DATA Q_InH/ 070820 + 1 2.55399054D-01, 2.74422606D-01, 3.04823844D-01, 3.86377123D-01, InH + 2 6.24494749D-01, 9.67988436D-01, 1.38512459D+00, 1.65367591D+00, InH + 3 2.05964764D+00, 2.27542966D+00, 2.49535608D+00, 2.70490928D+00, InH + 4 2.92471381D+00, 3.15131062D+00, 3.30030268D+00, 3.46848457D+00, InH + 5 3.64878553D+00, 3.83224374D+00, 4.15497861D+00, 4.42118441D+00, InH + 6 4.69103582D+00, 4.94118521D+00, 5.22584198D+00, 5.48162192D+00, InH + 7 6.00470440D+00, 6.26990126D+00, 6.51451792D+00, 7.03297247D+00, InH + 8 7.61968023D+00, 7.84629160D+00, 7.93096751D+00, 7.98463121D+00, InH + 9 15*0.0D+00, 2.469 / InH + DATA TQ_SnH/ 070820 + 1 1.000000000000, 1.029500206605, 1.075324826670, 1.192075098172, SnH + 2 1.470324788885, 1.658024787178, 1.870424891873, 2.106424834317, SnH + 3 2.367350262587, 2.589950148723, 2.817000019356, 3.024274749759, SnH + 4 3.263875102620, 3.493925077346, 3.659849878570, 3.808450081378, SnH + 5 3.905324805774, 4.002424584214, 4.149999625979, 4.294074866773, SnH + 6 4.418274712325, 4.590875004361, 4.734249775883, 5.064974587553, SnH + 7 5.247075323709, 5.429425161357, 5.799525089516, 5.920549992588, SnH + 8 6.000000000000, 18*0.0D+00/ SnH + DATA Q_SnH/ 070820 + 1 1.11238013D+00, 1.11962233D+00, 1.13274102D+00, 1.17652504D+00, SnH + 2 1.33410540D+00, 1.47213464D+00, 1.64828369D+00, 1.85999933D+00, SnH + 3 2.10596579D+00, 2.32350017D+00, 2.56271063D+00, 2.81447999D+00, SnH + 4 3.15746683D+00, 3.53547388D+00, 3.83275309D+00, 4.11520224D+00, SnH + 5 4.30790664D+00, 4.50722905D+00, 4.81605553D+00, 5.11286713D+00, SnH + 6 5.35798030D+00, 5.68076730D+00, 5.93591513D+00, 6.48090865D+00, SnH + 7 6.75088920D+00, 6.99984538D+00, 7.45293339D+00, 7.59020520D+00, SnH + 8 7.67826868D+00, 18*0.0D+00, 2.680 / SnH + DATA TQ_SbH/ 070820 + 1 1.000000000000, 1.048025132134, 1.123424976203, 1.316825101053, SbH + 2 1.630600125580, 1.997349942305, 2.123075317114, 2.237025082977, SbH + 3 2.528250010586, 2.758449891493, 2.980624674334, 3.271200261443, SbH + 4 3.489424852586, 3.598049963078, 3.703475175440, 3.854799586090, SbH + 5 3.979374657173, 4.108349923519, 4.255750008149, 4.400149643949, SbH + 6 4.595600159102, 4.778374998844, 4.915824829585, 5.055075302352, SbH + 7 5.191124824943, 5.521200248694, 5.846200074962, 5.938524825065, SbH + 8 6.000000000000, 18*0.0D+00/ SbH + DATA Q_SbH/ 070820 + 1 6.87173819D-01, 7.21823774D-01, 7.79262211D-01, 9.39302279D-01, SbH + 2 1.22315754D+00, 1.57423936D+00, 1.69743233D+00, 1.81098308D+00, SbH + 3 2.12438666D+00, 2.41517582D+00, 2.73840186D+00, 3.21817191D+00, SbH + 4 3.61245193D+00, 3.81762541D+00, 4.02252674D+00, 4.33046551D+00, SbH + 5 4.60284939D+00, 4.90608637D+00, 5.27039186D+00, 5.63031075D+00, SbH + 6 6.10402704D+00, 6.52181737D+00, 6.81316402D+00, 7.08441099D+00, SbH + 7 7.32558696D+00, 7.82626175D+00, 8.23816013D+00, 8.34595739D+00, SbH + 8 8.41612205D+00, 18*0.0D+00, 2.434 / SbH + DATA TQ_TeH/ 070820 + 1 1.000000000000, 1.029725213298, 1.075849834695, 1.193225125852, TeH + 2 1.476899936296, 1.667450013878, 1.885325179583, 2.121975301096, TeH + 3 2.358774858212, 2.523049940950, 2.681924983000, 3.056025126974, TeH + 4 3.220175228881, 3.380575014165, 3.629374984651, 3.752424589917, TeH + 5 3.886824919698, 4.033450122207, 4.172099724225, 4.453200224465, TeH + 6 4.635850083047, 4.835200010668, 4.961149855547, 5.094200095046, TeH + 7 5.254449997444, 5.404099878374, 5.802399785346, 5.920949924011, TeH + 8 6.000000000000, 18*0.0D+00/ TeH + DATA Q_TeH/ 070820 + 1 1.10805098D+00, 1.11473217D+00, 1.12696540D+00, 1.16857681D+00, TeH + 2 1.32520544D+00, 1.46396754D+00, 1.64388627D+00, 1.85569913D+00, TeH + 3 2.07800345D+00, 2.23664235D+00, 2.39581362D+00, 2.83545930D+00, TeH + 4 3.07903422D+00, 3.35465149D+00, 3.84078567D+00, 4.09564289D+00, TeH + 5 4.37757481D+00, 4.68546557D+00, 4.97502724D+00, 5.55532172D+00, TeH + 6 5.92552916D+00, 6.31368143D+00, 6.54371130D+00, 6.77050006D+00, TeH + 7 7.02102833D+00, 7.23478310D+00, 7.73425465D+00, 7.86974607D+00, TeH + 8 7.95787424D+00, 18*0.0D+00, 2.755 / TeH + DATA TQ_HI/ 070820 + 1 1.000000000000, 1.027475146680, 1.070250189429, 1.180549845941, HI + 2 1.476824934621, 1.882600194426, 2.408475103588, 2.577250301640, HI + 3 2.729924570071, 2.974900360870, 3.138525025021, 3.302649802734, HI + 4 3.536350134652, 3.666849656840, 3.790824837451, 3.874825018004, HI + 5 3.967399730205, 4.037475375951, 4.108449907385, 4.259625138388, HI + 6 4.320099728203, 4.375624886566, 4.461049872630, 4.534324955895, HI + 7 4.597124898624, 4.663300239803, 4.748975171696, 4.835799906519, HI + 8 5.029424835628, 5.239199891989, 5.509225051161, 5.693849886579, HI + 9 5.878199734376, 5.952475328669, 6.000000000000, 12*0.0D+00/ HI + DATA Q_HI/ 070820 + 1 1.77505601D-01, 1.96076209D-01, 2.26213967D-01, 3.09655232D-01, HI + 2 5.61258261D-01, 9.40012063D-01, 1.45423369D+00, 1.62181713D+00, HI + 3 1.77500169D+00, 2.03432918D+00, 2.22983632D+00, 2.45280622D+00, HI + 4 2.82152554D+00, 3.05459112D+00, 3.29720092D+00, 3.47559743D+00, HI + 5 3.68580152D+00, 3.85356377D+00, 4.03128077D+00, 4.45417187D+00, HI + 6 4.64985012D+00, 4.84391023D+00, 5.16119039D+00, 5.43938225D+00, HI + 7 5.67417982D+00, 5.91328486D+00, 6.20647720D+00, 6.48323736D+00, HI + 8 7.02842444D+00, 7.51810465D+00, 8.02432952D+00, 8.31147182D+00, HI + 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00, HI + A 3.040 / HI + DATA TQ_CsH/ 070820 + 1 1.000000000000, 1.057899905929, 1.147800048030, 1.388274817070, CsH + 2 1.654850198872, 1.953999890711, 2.130824959830, 2.296024910206, CsH + 3 2.605849728947, 2.738125080651, 2.875724883381, 3.199224933578, CsH + 4 3.361424952043, 3.500324935079, 3.566199825197, 3.629550023120, CsH + 5 3.750349929845, 3.796949754137, 3.844175089888, 3.912850333383, CsH + 6 3.989299897677, 4.063149900872, 4.137399824414, 4.211974709107, CsH + 7 4.286850234656, 4.419374934462, 4.564649648979, 4.725550294967, CsH + 8 4.880375067487, 5.041349747911, 5.206100157471, 5.517324967674, CsH + 9 5.838649858042, 5.935600309329, 6.000000000000, 12*0.0D+00/ CsH + DATA Q_CsH/ 070820 + 1 4.70361271D-01, 5.21095007D-01, 6.01644989D-01, 8.24959513D-01, CsH + 2 1.08096926D+00, 1.37393815D+00, 1.54872575D+00, 1.71338955D+00, CsH + 3 2.04181896D+00, 2.20145311D+00, 2.38557036D+00, 2.89356436D+00, CsH + 4 3.18491333D+00, 3.45336424D+00, 3.58831805D+00, 3.72709652D+00, CsH + 5 4.05706647D+00, 4.22587402D+00, 4.42401290D+00, 4.74659038D+00, CsH + 6 5.12016719D+00, 5.46693961D+00, 5.78829951D+00, 6.08024874D+00, CsH + 7 6.34350239D+00, 6.74516134D+00, 7.10918034D+00, 7.44307802D+00, CsH + 8 7.71482672D+00, 7.96098637D+00, 8.18600208D+00, 8.56438535D+00, CsH + 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00, CsH + A 1.767 / CsH + DATA TQ_BaH/ 070820 + 1 1.000000000000, 1.066925104320, 1.171125095906, 1.448600051489, BaH + 2 1.797450134141, 2.186200197371, 2.335649923721, 2.472074934250, BaH + 3 2.668174694936, 2.811175226698, 2.962724674937, 3.159349943261, BaH + 4 3.264125155105, 3.367125206717, 3.501449744715, 3.591274946056, BaH + 5 3.660099876163, 3.722024917707, 3.820724839803, 3.896575188207, BaH + 6 3.974925371246, 4.051424944616, 4.164600029317, 4.263650049127, BaH + 7 4.508574930978, 4.657300213605, 4.814674635884, 4.983449918480, BaH + 8 5.161925246945, 5.505450038212, 5.808300065891, 5.924775137566, BaH + 9 6.000000000000, 14*0.0D+00/ BaH + DATA Q_BaH/ 070820 + 1 3.88097568D-01, 4.44704382D-01, 5.35796660D-01, 7.90729201D-01, BaH + 2 1.12595748D+00, 1.50866928D+00, 1.65739951D+00, 1.79498502D+00, BaH + 3 2.00288519D+00, 2.17022053D+00, 2.36859552D+00, 2.66210022D+00, BaH + 4 2.83606110D+00, 3.02272727D+00, 3.30679040D+00, 3.53917655D+00, BaH + 5 3.74649750D+00, 3.95358433D+00, 4.31078351D+00, 4.59253320D+00, BaH + 6 4.87683246D+00, 5.14014994D+00, 5.49656158D+00, 5.77487509D+00, BaH + 7 6.34756128D+00, 6.63470016D+00, 6.90380442D+00, 7.16257178D+00, BaH + 8 7.41065785D+00, 7.83651565D+00, 8.17659532D+00, 8.30204895D+00, BaH + 9 8.38196247D+00, 14*0.0D+00, 1.938 / BaH + DATA TQ_YbH/ 070820 + 1 1.000000000000, 1.060724968905, 1.155550110386, 1.404775191624, YbH + 2 1.708625006777, 2.135600134779, 2.298224820366, 2.458800238503, YbH + 3 2.761175028615, 2.892499940135, 3.024374732385, 3.189799598462, YbH + 4 3.327650339317, 3.441724962747, 3.607575064037, 3.726550117799, YbH + 5 3.923849945799, 4.016425111679, 4.108174951754, 4.217799789906, YbH + 6 4.324499885351, 4.539125123759, 4.664500040803, 4.810850274957, YbH + 7 4.980349612191, 5.149449700425, 5.610674808548, 5.854949532733, YbH + 8 5.942950034106, 6.000000000000, 17*0.0D+00/ YbH + DATA Q_YbH/ 070820 + 1 6.31061623D-01, 6.80586886D-01, 7.60906809D-01, 9.84529444D-01, YbH + 2 1.27206394D+00, 1.68946593D+00, 1.85066994D+00, 2.01152122D+00, YbH + 3 2.33591962D+00, 2.49715596D+00, 2.67684865D+00, 2.92925450D+00, YbH + 4 3.16286504D+00, 3.37363591D+00, 3.71809659D+00, 4.00041365D+00, YbH + 5 4.51241148D+00, 4.75389543D+00, 4.98546409D+00, 5.24678167D+00, YbH + 6 5.48198391D+00, 5.89815147D+00, 6.11210015D+00, 6.34218699D+00, YbH + 7 6.58876094D+00, 6.81780637D+00, 7.37750075D+00, 7.64760253D+00, YbH + 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00, 1.849 / YbH + DATA TQ_PtH/ 070820 + 1 1.000000000000, 1.094999782497, 1.270349990088, 1.425025176353, PtH + 2 1.581949955352, 1.955974937194, 2.153325026458, 2.359224780134, PtH + 3 2.552099848097, 2.720150256088, 2.975375319579, 3.116075003038, PtH + 4 3.281975164207, 3.505799987618, 3.646425199894, 3.782250215242, PtH + 5 3.867300274182, 3.952150263073, 4.088699882703, 4.157175199253, PtH + 6 4.232975002181, 4.318349979583, 4.404149874392, 4.580900117269, PtH + 7 4.734699695138, 4.894050257804, 5.055000315655, 5.217349760832, PtH + 8 5.534299954800, 5.808075017105, 5.925650077659, 6.000000000000, PtH + 9 15*0.0D+00/ PtH + DATA Q_PtH/ 070820 + 1 1.30236237D+00, 1.30545682D+00, 1.32356645D+00, 1.36130621D+00, PtH + 2 1.42435384D+00, 1.66012656D+00, 1.81808819D+00, 1.99774356D+00, PtH + 3 2.17520417D+00, 2.33561998D+00, 2.59846588D+00, 2.76327883D+00, PtH + 4 2.98393485D+00, 3.33150160D+00, 3.58180220D+00, 3.85792174D+00, PtH + 5 4.05656214D+00, 4.27627368D+00, 4.65525156D+00, 4.84355820D+00, PtH + 6 5.04224678D+00, 5.24941185D+00, 5.43849725D+00, 5.77354481D+00, PtH + 7 6.01944923D+00, 6.24478184D+00, 6.45265925D+00, 6.64899801D+00, PtH + 8 7.00757126D+00, 7.30090000D+00, 7.42395120D+00, 7.50110764D+00, PtH + 9 15*0.0D+00, 3.376 / PtH + DATA TQ_AuH/ 070820 + 1 1.000000000000, 1.025650115177, 1.065575070747, 1.168075020937, AuH + 2 1.298275140142, 1.448000155464, 1.640749883156, 1.846699838800, AuH + 3 2.330099948884, 2.523174920614, 2.706650271941, 3.022175109387, AuH + 4 3.144800425563, 3.282375249314, 3.424425082242, 3.567500105830, AuH + 5 3.743800091537, 3.841599875085, 3.928374972940, 4.014000129404, AuH + 6 4.170100071665, 4.243350183259, 4.319674761570, 4.426324963734, AuH + 7 4.525599758418, 4.717549728989, 4.889200173128, 5.061175223790, AuH + 8 5.315949774425, 5.629474994797, 5.866099997333, 5.947225168541, AuH + 9 6.000000000000, 14*0.0D+00/ AuH + DATA Q_AuH/ 070820 + 1 1.44848873D-01, 1.60927068D-01, 1.87222963D-01, 2.60660524D-01, AuH + 2 3.63309374D-01, 4.90476881D-01, 6.63864133D-01, 8.56894941D-01, AuH + 3 1.32647885D+00, 1.51748594D+00, 1.70083300D+00, 2.03818463D+00, AuH + 4 2.18807995D+00, 2.37474600D+00, 2.58982962D+00, 2.83066586D+00, AuH + 5 3.16839599D+00, 3.38241169D+00, 3.59106509D+00, 3.81245543D+00, AuH + 6 4.23630142D+00, 4.43351955D+00, 4.63191293D+00, 4.89246093D+00, AuH + 7 5.11619883D+00, 5.50396279D+00, 5.81316094D+00, 6.09635621D+00, AuH + 8 6.47409772D+00, 6.88204579D+00, 7.16018891D+00, 7.25144501D+00, AuH + 9 7.30992613D+00, 14*0.0D+00, 3.348 / AuH + DATA TQ_HgH/ 070820 + 1 1.000000000000, 1.024025070751, 1.061424984792, 1.157449802247, HgH + 2 1.416049973121, 1.751100022473, 2.148674838094, 2.286325131810, HgH + 3 2.427699828029, 2.762499797697, 2.883824974266, 3.013625041464, HgH + 4 3.314674640720, 3.546899760898, 3.666624691223, 3.844050062547, HgH + 5 3.969925254081, 4.102949889681, 4.214475057624, 4.509000020089, HgH + 6 4.638925112781, 4.770150419352, 4.993750083448, 5.236675011208, HgH + 7 5.534099989054, 5.776574945241, 5.914974958057, 6.000000000000, HgH + 8 19*0.0D+00/ HgH + DATA Q_HgH/ 070820 + 1 5.27613419D-01, 5.45142965D-01, 5.73191662D-01, 6.48854813D-01, HgH + 2 8.71317222D-01, 1.18309477D+00, 1.56935344D+00, 1.70532438D+00, HgH + 3 1.84632719D+00, 2.20324073D+00, 2.35110718D+00, 2.52498223D+00, HgH + 4 2.99165503D+00, 3.40679051D+00, 3.63908299D+00, 4.00181491D+00, HgH + 5 4.26538476D+00, 4.54623892D+00, 4.78479523D+00, 5.41263155D+00, HgH + 6 5.67151558D+00, 5.91497349D+00, 6.28828698D+00, 6.64294437D+00, HgH + 7 7.02385772D+00, 7.30555282D+00, 7.45875394D+00, 7.55088623D+00, HgH + 8 19*0.0D+00, 0.363 / HgH + DATA TQ_TlH/ 070820 + 1 1.000000000000, 1.026250125534, 1.067175110537, 1.171900115145, TlH + 2 1.458274992523, 1.789824967484, 2.255200096009, 2.402475138964, TlH + 3 2.539500044280, 2.749600057232, 2.900849796335, 3.071399988181, TlH + 4 3.272774999408, 3.380175076990, 3.492175245638, 3.589149977206, TlH + 5 3.656800101881, 3.720150226396, 3.775999839095, 3.830224974858, TlH + 6 3.903075051301, 3.983624876414, 4.078175228735, 4.166149773561, TlH + 7 4.283825049351, 4.412600364797, 4.645150418566, 5.038900155359, TlH + 8 5.191049809271, 5.360974863440, 5.607900024844, 5.799500084065, TlH + 9 5.924250026960, 6.000000000000, 13*0.0D+00/ TlH + DATA Q_TlH/ 070820 + 1 2.68490383D-01, 2.88609268D-01, 3.20740434D-01, 4.06600151D-01, TlH + 2 6.60181592D-01, 9.73417501D-01, 1.42905701D+00, 1.57546213D+00, TlH + 3 1.71355777D+00, 1.93702018D+00, 2.11652557D+00, 2.34634082D+00, TlH + 4 2.65938888D+00, 2.84530829D+00, 3.05561443D+00, 3.25921604D+00, TlH + 5 3.42267229D+00, 3.60029243D+00, 3.78040007D+00, 3.97529507D+00, TlH + 6 4.25893624D+00, 4.58305672D+00, 4.95388372D+00, 5.27699615D+00, TlH + 7 5.67054124D+00, 6.05349935D+00, 6.63918582D+00, 7.39315473D+00, TlH + 8 7.62670585D+00, 7.86186722D+00, 8.16975307D+00, 8.39037636D+00, TlH + 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00, 1.975 / TlH + DATA TQ_PbH/ 070820 + 1 1.000000000000, 1.027625150830, 1.070500195042, 1.180199839559, PbH + 2 1.444450165656, 1.632475170630, 1.840975167647, 2.069799718634, PbH + 3 2.306725017681, 2.452950253491, 2.595975109236, 2.812000094398, PbH + 4 3.016600067345, 3.359724685003, 3.491100003972, 3.616100004366, PbH + 5 3.697175178584, 3.776750004095, 3.953175225296, 4.030674883352, PbH + 6 4.114674833599, 4.211299822853, 4.304775256330, 4.543724806048, PbH + 7 4.876174802730, 5.274574699946, 5.562774950398, 5.814599655704, PbH + 8 5.928174914577, 6.000000000000, 17*0.0D+00/ PbH + DATA Q_PbH/ 070820 + 1 1.12118105D+00, 1.12899217D+00, 1.14277357D+00, 1.18709803D+00, PbH + 2 1.34059523D+00, 1.47989824D+00, 1.65345258D+00, 1.85888613D+00, PbH + 3 2.08180926D+00, 2.22294126D+00, 2.36416134D+00, 2.59191191D+00, PbH + 4 2.84046186D+00, 3.35953910D+00, 3.59559083D+00, 3.84473402D+00, PbH + 5 4.02241249D+00, 4.20937115D+00, 4.64831695D+00, 4.83910750D+00, PbH + 6 5.03760092D+00, 5.25244749D+00, 5.44614519D+00, 5.88622205D+00, PbH + 7 6.40028436D+00, 6.91546309D+00, 7.24604949D+00, 7.51860326D+00, PbH + 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00, 1.580 / PbH + DATA TQ_BiH/ 070820 + 1 1.000000000000, 1.026175124240, 1.066950104941, 1.171475104594, BiH + 2 1.451699842626, 1.800650073234, 2.190399675229, 2.404524800904, BiH + 3 2.582750403665, 2.858224957047, 3.053950080194, 3.299049988164, BiH + 4 3.595575169986, 3.697350216742, 3.800325133018, 3.936825131157, BiH + 5 4.077825284850, 4.176424958053, 4.272375071291, 4.456900337979, BiH + 6 4.625374922194, 4.799024979325, 4.978299831862, 5.165849817260, BiH + 7 5.482074975585, 5.738100099589, 5.901424937498, 6.000000000000, BiH + 8 19*0.0D+00/ BiH + DATA Q_BiH/ 070820 + 1 7.23459631D-01, 7.43046403D-01, 7.74385292D-01, 8.58648570D-01, BiH + 2 1.10414802D+00, 1.43238992D+00, 1.81259638D+00, 2.02455711D+00, BiH + 3 2.20309767D+00, 2.49762011D+00, 2.74182199D+00, 3.11551438D+00, BiH + 4 3.70230873D+00, 3.94142022D+00, 4.20052571D+00, 4.55605041D+00, BiH + 5 4.91037895D+00, 5.13780364D+00, 5.33934932D+00, 5.67418030D+00, BiH + 6 5.93147226D+00, 6.16521215D+00, 6.38659686D+00, 6.60515480D+00, BiH + 7 6.95475254D+00, 7.22635098D+00, 7.39610825D+00, 7.49761543D+00, BiH + 8 19*0.0D+00, 2.888 / BiH + DATA TQ_HeHp/ 070820 + 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeH+ + 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeH+ + 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeH+ + 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeH+ + 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeH+ + 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeH+ + 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeH+ + 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeH+ + 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeH+ + A 11*0.0D+00/ HeH+ + DATA Q_HeHp/ 070820 + 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeH+ + 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeH+ + 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeH+ + 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeH+ + 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeH+ + 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeH+ + 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeH+ + 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeH+ + 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeH+ + A 11*0.0D+00, 1.834 / HeH+ + DATA TQ_BeHp/ 070820 + 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeH+ + 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeH+ + 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeH+ + 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeH+ + 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeH+ + 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeH+ + 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeH+ + 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeH+ + 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeH+ + DATA Q_BeHp/ 070820 + 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeH+ + 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeH+ + 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeH+ + 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeH+ + 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeH+ + 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeH+ + 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeH+ + 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeH+ + 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00, 3.131 / BeH+ + DATA TQ_CHp/ 070820 + 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CH+ + 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CH+ + 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CH+ + 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CH+ + 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CH+ + 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CH+ + 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CH+ + 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CH+ + 9 6.000000000000, 14*0.0D+00/ CH+ + DATA Q_CHp/ 070820 + 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CH+ + 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CH+ + 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CH+ + 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CH+ + 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CH+ + 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CH+ + 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CH+ + 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CH+ + 9 7.65906967D+00, 14*0.0D+00, 4.072 / CH+ + DATA TQ_NHp/ 070820 + 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NH+ + 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NH+ + 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NH+ + 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NH+ + 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NH+ + 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NH+ + 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NH+ + 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NH+ + DATA Q_NHp/ 070820 + 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NH+ + 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NH+ + 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NH+ + 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NH+ + 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NH+ + 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NH+ + 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NH+ + 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00, NH+ + 9 4.467 / NH+ + DATA TQ_OHp/ 070820 + 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OH+ + 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OH+ + 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OH+ + 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OH+ + 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OH+ + 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OH+ + 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OH+ + 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OH+ + DATA Q_OHp/ 070820 + 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OH+ + 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OH+ + 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OH+ + 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OH+ + 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OH+ + 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OH+ + 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OH+ + 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00, OH+ + 9 5.005 / OH+ + DATA TQ_HFp/ 070820 + 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HF+ + 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HF+ + 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HF+ + 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HF+ + 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HF+ + 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HF+ + 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HF+ + DATA Q_HFp/ 070820 + 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HF+ + 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HF+ + 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HF+ + 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HF+ + 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HF+ + 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HF+ + 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00, HF+ + 8 3.412 / HF+ + DATA TQ_NeHp/ 070820 + 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeH+ + 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeH+ + 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeH+ + 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeH+ + 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeH+ + 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeH+ + 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeH+ + 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeH+ + DATA Q_NeHp/ 070820 + 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeH+ + 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeH+ + 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeH+ + 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeH+ + 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeH+ + 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeH+ + 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeH+ + 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00, 2.068 / NeH+ + DATA TQ_MgHp/ 070820 + 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgH+ + 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgH+ + 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgH+ + 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgH+ + 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgH+ + 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgH+ + 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgH+ + 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgH+ + DATA Q_MgHp/ 070820 + 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgH+ + 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgH+ + 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgH+ + 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgH+ + 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgH+ + 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgH+ + 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgH+ + 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00, MgH+ + 9 1.926 / MgH+ + DATA TQ_AlHp/ 070820 + 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlH+ + 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlH+ + 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlH+ + 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlH+ + 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlH+ + 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlH+ + 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlH+ + 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlH+ + DATA Q_AlHp/ 070820 + 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlH+ + 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlH+ + 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlH+ + 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlH+ + 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlH+ + 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlH+ + 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlH+ + 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00, 1.620 / AlH+ + DATA TQ_SiHp/ 070820 + 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiH+ + 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiH+ + 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiH+ + 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiH+ + 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiH+ + 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiH+ + 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiH+ + 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiH+ + 9 15*0.0D+00/ SiH+ + DATA Q_SiHp/ 070820 + 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiH+ + 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiH+ + 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiH+ + 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiH+ + 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiH+ + 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiH+ + 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiH+ + 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiH+ + 9 15*0.0D+00, 3.231 / SiH+ + DATA TQ_PHp/ 070820 + 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PH+ + 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PH+ + 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PH+ + 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PH+ + 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PH+ + 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PH+ + 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PH+ + 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PH+ + 9 6.000000000000, 14*0.0D+00/ PH+ + DATA Q_PHp/ 070820 + 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PH+ + 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PH+ + 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PH+ + 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PH+ + 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PH+ + 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PH+ + 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PH+ + 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PH+ + 9 7.80409407D+00, 14*0.0D+00, 3.369 / PH+ + DATA TQ_SHp/ 070820 + 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SH+ + 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SH+ + 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SH+ + 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SH+ + 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SH+ + 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SH+ + 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SH+ + 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SH+ + DATA Q_SHp/ 070820 + 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SH+ + 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SH+ + 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SH+ + 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SH+ + 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SH+ + 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SH+ + 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SH+ + 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00, SH+ + 9 3.556 / SH+ + DATA TQ_HClp/ 070820 + 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HCl+ + 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HCl+ + 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HCl+ + 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HCl+ + 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HCl+ + 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HCl+ + 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HCl+ + 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HCl+ + 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HCl+ + DATA Q_HClp/ 070820 + 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HCl+ + 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HCl+ + 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HCl+ + 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HCl+ + 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HCl+ + 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HCl+ + 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HCl+ + 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HCl+ + 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00, 4.645 / HCl+ + DATA TQ_ZnHp/ 070820 + 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnH+ + 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnH+ + 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnH+ + 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnH+ + 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnH+ + 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnH+ + 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnH+ + 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnH+ + DATA Q_ZnHp/ 070820 + 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnH+ + 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnH+ + 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnH+ + 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnH+ + 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnH+ + 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnH+ + 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnH+ + 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00, ZnH+ + 9 2.187 / ZnH+ + DATA TQ_HBrp/ 070820 + 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBr+ + 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBr+ + 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBr+ + 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBr+ + 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBr+ + 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBr+ + 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBr+ + 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBr+ + 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBr+ + DATA Q_HBrp/ 070820 + 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBr+ + 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBr+ + 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBr+ + 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBr+ + 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBr+ + 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBr+ + 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBr+ + 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBr+ + 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00, 3.880 / HBr+ + DATA TQ_CdHp/ 070820 + 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdH+ + 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdH+ + 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdH+ + 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdH+ + 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdH+ + 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdH+ + 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdH+ + 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdH+ + 9 6.000000000000, 14*0.0D+00/ CdH+ + DATA Q_CdHp/ 070820 + 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdH+ + 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdH+ + 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdH+ + 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdH+ + 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdH+ + 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdH+ + 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdH+ + 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdH+ + 9 7.16097529D+00, 14*0.0D+00, 1.809 / CdH+ + DATA TQ_HgHp/ 070820 + 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgH+ + 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgH+ + 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgH+ + 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgH+ + 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgH+ + 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgH+ + 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgH+ + 8 19*0.0D+00/ HgH+ + DATA Q_HgHp/ 070820 + 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgH+ + 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgH+ + 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgH+ + 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgH+ + 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgH+ + 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgH+ + 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgH+ + 8 19*0.0D+00, 2.095 / HgH+ + DATA TQ_CHm/ 070820 + 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CH- + 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CH- + 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CH- + 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CH- + 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CH- + 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CH- + 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CH- + 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CH- + DATA Q_CHm/ 070820 + 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CH- + 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CH- + 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CH- + 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CH- + 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CH- + 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CH- + 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CH- + 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00, CH- + 9 3.431 / CH- + DATA TQ_OHm/ 070820 + 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OH- + 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OH- + 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OH- + 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OH- + 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OH- + 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OH- + 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OH- + 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OH- + 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OH- + DATA Q_OHm/ 070820 + 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OH- + 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OH- + 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OH- + 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OH- + 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OH- + 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OH- + 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OH- + 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OH- + 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00, OH- + A 4.770 / OH- + DATA TQ_SiHm/ 070820 + 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiH- + 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiH- + 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiH- + 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiH- + 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiH- + 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiH- + 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiH- + 8 6.000000000000, 18*0.0D+00/ SiH- + DATA Q_SiHm/ 070820 + 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiH- + 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiH- + 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiH- + 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiH- + 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiH- + 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiH- + 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiH- + 8 7.51975438D+00, 18*0.0D+00, 2.877 / SiH- + DATA TQ_HSm/ 070820 + 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HS- + 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HS- + 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HS- + 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HS- + 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HS- + 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HS- + 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HS- + 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HS- + 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HS- + DATA Q_HSm/ 070820 + 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HS- + 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HS- + 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HS- + 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HS- + 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HS- + 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HS- + 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HS- + 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HS- + 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00, 3.817 / HS- + DATA TQ_CN/ 070820 + 1 1.000000000000, 1.083950024392, 1.213700122697, 1.592825151748, CN + 2 1.943875144283, 2.328125233223, 2.532150192655, 2.723750111186, CN + 3 3.000924845302, 3.135300179182, 3.283150167783, 3.434200240881, CN + 4 3.616175019369, 3.846899949755, 3.992600299459, 4.141300118183, CN + 5 4.219925241355, 4.298974976079, 4.434100222325, 4.499500093017, CN + 6 4.571124925460, 4.648474868077, 4.726250173074, 4.897325061972, CN + 7 5.094375133710, 5.360349723545, 5.552599794018, 5.773499865551, CN + 8 5.909699907638, 5.964800109124, 6.000000000000, 16*0.0D+00/ CN + DATA Q_CN/ 070820 + 1 9.06110401D-01, 9.83012603D-01, 1.10426449D+00, 1.46927648D+00, CN + 2 1.81478356D+00, 2.19653350D+00, 2.40008055D+00, 2.59310013D+00, CN + 3 2.89279269D+00, 3.05786385D+00, 3.26000711D+00, 3.49155362D+00, CN + 4 3.81043585D+00, 4.28588017D+00, 4.62825489D+00, 5.02378007D+00, CN + 5 5.26011167D+00, 5.51777407D+00, 5.98348768D+00, 6.20668903D+00, CN + 6 6.44127072D+00, 6.67904480D+00, 6.90033291D+00, 7.32790432D+00, CN + 7 7.73841600D+00, 8.19413425D+00, 8.47470786D+00, 8.76306279D+00, CN + 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00, CN + 9 7.723 / CN + DATA TQ_CO/ 070820 + 1 1.000000000000, 1.083400010734, 1.212250100942, 1.571275191751, CO + 2 1.953749883738, 2.395400383375, 2.568499948128, 2.724100181633, CO + 3 2.949574880861, 3.118650097431, 3.361624996667, 3.583275338421, CO + 4 3.743175202569, 3.829175062398, 3.913125285889, 3.987175135702, CO + 5 4.055275261044, 4.135925079050, 4.196925112637, 4.248400291087, CO + 6 4.299125010359, 4.366725142225, 4.445749844254, 4.513525030118, CO + 7 4.583700241192, 4.667549550217, 4.750749879375, 4.951875202714, CO + 8 5.152325098190, 5.404724771528, 5.581350219288, 5.785800016340, CO + 9 5.914799987768, 5.966774860430, 6.000000000000, 12*0.0D+00/ CO + DATA Q_CO/ 070820 + 1 5.98521465D-01, 6.74795178D-01, 7.95042026D-01, 1.14015091D+00, CO + 2 1.51636285D+00, 1.95532638D+00, 2.12812210D+00, 2.28475320D+00, CO + 3 2.52295605D+00, 2.72260766D+00, 3.05628188D+00, 3.40910497D+00, CO + 4 3.68815548D+00, 3.84573924D+00, 4.00496120D+00, 4.15174433D+00, CO + 5 4.29637646D+00, 4.49120402D+00, 4.66656375D+00, 4.83846077D+00, CO + 6 5.02860069D+00, 5.30487382D+00, 5.63968664D+00, 5.92041677D+00, CO + 7 6.19541452D+00, 6.49819670D+00, 6.77039066D+00, 7.32632082D+00, CO + 8 7.76914072D+00, 8.21962043D+00, 8.48671839D+00, 8.76255812D+00, CO + 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00, CO + A 11.102 / CO + DATA TQ_CF/ 070820 + 1 1.000000000000, 1.023525053723, 1.060099954720, 1.153900181318, CF + 2 1.399975093876, 1.747024940059, 2.156500072862, 2.302624809573, CF + 3 2.452250273758, 2.588249774347, 2.809050215621, 2.956275196234, CF + 4 3.103999698371, 3.558075007343, 3.770900305689, 3.970975104322, CF + 5 4.074874814916, 4.180000303076, 4.316224840743, 4.474200202289, CF + 6 4.638274976658, 4.803024886830, 5.082775419659, 5.217324764895, CF + 7 5.367125214926, 5.601725098906, 5.781500040728, 5.918199690242, CF + 8 6.000000000000, 18*0.0D+00/ CF + DATA Q_CF/ 070820 + 1 1.41007672D+00, 1.42773014D+00, 1.45575336D+00, 1.53051688D+00, CF + 2 1.74200495D+00, 2.06379285D+00, 2.46070542D+00, 2.60465763D+00, CF + 3 2.75334715D+00, 2.89153246D+00, 3.13363051D+00, 3.31642370D+00, CF + 4 3.52128765D+00, 4.27722723D+00, 4.68826153D+00, 5.11730591D+00, CF + 5 5.36358753D+00, 5.63014924D+00, 5.99056706D+00, 6.40034197D+00, CF + 6 6.78798631D+00, 7.12695108D+00, 7.59815276D+00, 7.79033972D+00, CF + 7 7.98718662D+00, 8.27140528D+00, 8.47612141D+00, 8.62657436D+00, CF + 8 8.71494099D+00, 18*0.0D+00, 5.698 / CF + DATA TQ_SiC/ 070820 + 1 1.000000000000, 1.063600029983, 1.162649913817, 1.424100160351, SiC + 2 1.703824900000, 2.070724838584, 2.324124967636, 2.464475035209, SiC + 3 2.690224632443, 2.831500249184, 2.988150073227, 3.154824759309, SiC + 4 3.346250078717, 3.444474778040, 3.544725008818, 3.794925071291, SiC + 5 3.904824765169, 4.014600253667, 4.311350182795, 4.534025009665, SiC + 6 4.725000390741, 4.952900271022, 5.186725134115, 5.505550021729, SiC + 7 5.708050360349, 5.851725091276, 5.943749900953, 6.000000000000, SiC + 8 19*0.0D+00/ SiC + DATA Q_SiC/ 070820 + 1 1.41052902D+00, 1.46738606D+00, 1.55768673D+00, 1.80360829D+00, SiC + 2 2.07435710D+00, 2.43558087D+00, 2.68761662D+00, 2.83017486D+00, SiC + 3 3.07675346D+00, 3.25048123D+00, 3.46498860D+00, 3.71907304D+00, SiC + 4 4.04641090D+00, 4.23136766D+00, 4.43233235D+00, 4.97362696D+00, SiC + 5 5.21969941D+00, 5.46545402D+00, 6.11524221D+00, 6.57581514D+00, SiC + 6 6.93932760D+00, 7.32540494D+00, 7.67023265D+00, 8.07831178D+00, SiC + 7 8.31321808D+00, 8.47257200D+00, 8.57230590D+00, 8.63254293D+00, SiC + 8 19*0.0D+00, 4.277 / SiC + DATA TQ_CP/ 070820 + 1 1.000000000000, 1.078124874975, 1.198725024083, 1.539199946425, CP + 2 2.152425147651, 2.417599540328, 2.558675138684, 2.802349785417, CP + 3 2.948550050470, 3.135600127397, 3.232500064474, 3.359774675747, CP + 4 3.465000143580, 3.603424810926, 3.716174962406, 3.824224927042, CP + 5 4.088374812124, 4.161175095078, 4.232850023475, 4.328625151178, CP + 6 4.431475056351, 4.564099742842, 4.694074854346, 5.034724904961, CP + 7 5.180650204170, 5.336924726574, 5.607475086995, 5.855899722108, CP + 8 6.000000000000, 18*0.0D+00/ CP + DATA Q_CP/ 070820 + 1 1.25884470D+00, 1.33422297D+00, 1.45145088D+00, 1.78622874D+00, CP + 2 2.39596444D+00, 2.66127123D+00, 2.80514318D+00, 3.07367887D+00, CP + 3 3.25696701D+00, 3.52228149D+00, 3.67480201D+00, 3.89490587D+00, CP + 4 4.09842272D+00, 4.39962885D+00, 4.66959611D+00, 4.94276827D+00, CP + 5 5.65158994D+00, 5.85657204D+00, 6.06027980D+00, 6.32963319D+00, CP + 6 6.60574630D+00, 6.92832167D+00, 7.20178391D+00, 7.75018229D+00, CP + 7 7.93765361D+00, 8.12318632D+00, 8.42556978D+00, 8.69226538D+00, CP + 8 8.84383902D+00, 18*0.0D+00, 5.266 / CP + DATA TQ_CS/ 070820 + 1 1.000000000000, 1.132800177500, 1.338825127736, 2.016850034928, CS + 2 2.222624863515, 2.410825026288, 2.593024852678, 2.806600034961, CS + 3 2.941874981537, 3.075099832316, 3.364349864141, 3.526499939894, CS + 4 3.607974996896, 3.688024919073, 3.763024909798, 3.830600055073, CS + 5 3.909474933426, 3.969500159094, 4.027525148537, 4.080650070619, CS + 6 4.165199930274, 4.233449921264, 4.302924869808, 4.368025221826, CS + 7 4.464250004029, 4.547224722427, 4.742150225683, 4.879274973025, CS + 8 5.022724989915, 5.159049995112, 5.298974966532, 5.574249940441, CS + 9 5.798499866025, 5.923049774146, 6.000000000000, 12*0.0D+00/ CS + DATA Q_CS/ 070820 + 1 9.46842465D-01, 1.07513191D+00, 1.27640986D+00, 1.94836457D+00, CS + 2 2.15361044D+00, 2.34192038D+00, 2.52782263D+00, 2.76337035D+00, CS + 3 2.93077992D+00, 3.11276521D+00, 3.56479704D+00, 3.84723067D+00, CS + 4 3.99585911D+00, 4.14670667D+00, 4.29461971D+00, 4.43812229D+00, CS + 5 4.62929352D+00, 4.80234344D+00, 4.99868895D+00, 5.20317591D+00, CS + 6 5.56238969D+00, 5.86240391D+00, 6.15985489D+00, 6.42253930D+00, CS + 7 6.77470807D+00, 7.04257101D+00, 7.55736435D+00, 7.84557461D+00, CS + 8 8.10294659D+00, 8.31881968D+00, 8.52020698D+00, 8.87659890D+00, CS + 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00, CS + A 7.341 / CS + DATA TQ_CCl/ 070820 + 1 1.000000000000, 1.041224986514, 1.105825027363, 1.264074856313, CCl + 2 1.572175204653, 1.828449872021, 2.137274839138, 2.257774747675, CCl + 3 2.398124924793, 2.528025048700, 2.661100087512, 2.868200177368, CCl + 4 3.039850004889, 3.168174676510, 3.287475366957, 3.580375007212, CCl + 5 3.783175151758, 3.908850039620, 4.025274690889, 4.198275101589, CCl + 6 4.326000016987, 4.499125155137, 4.671549822978, 4.976275175510, CCl + 7 5.299725120031, 5.585424964435, 5.839500033026, 5.937025073247, CCl + 8 6.000000000000, 18*0.0D+00/ CCl + DATA Q_CCl/ 070820 + 1 1.36150476D+00, 1.39786497D+00, 1.45578838D+00, 1.60183373D+00, CCl + 2 1.89903237D+00, 2.15697529D+00, 2.48739168D+00, 2.62667348D+00, CCl + 3 2.79491066D+00, 2.95136887D+00, 3.10978462D+00, 3.36015368D+00, CCl + 4 3.58542334D+00, 3.77100699D+00, 3.95822335D+00, 4.47295748D+00, CCl + 5 4.86817496D+00, 5.12751777D+00, 5.37594590D+00, 5.74964966D+00, CCl + 6 6.01763986D+00, 6.35555253D+00, 6.65671275D+00, 7.11118795D+00, CCl + 7 7.51864715D+00, 7.84238125D+00, 8.11485805D+00, 8.21706898D+00, CCl + 8 8.28256123D+00, 18*0.0D+00, 4.064 / CCl + DATA TQ_CSe/ 070820 + 1 1.000000000000, 1.117749839710, 1.299400160136, 1.939150031430, CSe + 2 2.288150266532, 2.465825002136, 2.745499995311, 2.934575324415, CSe + 3 3.133774977177, 3.369075042899, 3.569449778786, 3.668024662874, CSe + 4 3.753299748293, 3.878699835753, 3.966174952055, 4.051199983369, CSe + 5 4.134050035998, 4.290499857675, 4.368600120010, 4.454749966368, CSe + 6 4.547224722427, 4.641450093503, 4.819124844204, 5.087699652225, CSe + 7 5.346200072662, 5.590075139145, 5.779349822548, 5.917399552706, CSe + 8 6.000000000000, 18*0.0D+00/ CSe + DATA Q_CSe/ 070820 + 1 1.09575852D+00, 1.21066352D+00, 1.38920051D+00, 2.02441237D+00, CSe + 2 2.37301283D+00, 2.55320723D+00, 2.86227732D+00, 3.10672244D+00, CSe + 3 3.40135133D+00, 3.79290574D+00, 4.15628418D+00, 4.34439711D+00, CSe + 4 4.51373483D+00, 4.78130479D+00, 4.98839248D+00, 5.21011258D+00, CSe + 5 5.44450667D+00, 5.91455897D+00, 6.14902290D+00, 6.39871591D+00, CSe + 6 6.65144293D+00, 6.89004783D+00, 7.28748945D+00, 7.77771139D+00, CSe + 7 8.16199400D+00, 8.47624623D+00, 8.69986815D+00, 8.85544450D+00, CSe + 8 8.94625990D+00, 18*0.0D+00, 6.066 / CSe + DATA TQ_CBr/ 070820 + 1 1.000000000000, 1.066400091264, 1.169250049651, 1.448675038492, CBr + 2 1.729725015737, 2.048799932827, 2.212299638941, 2.369774924412, CBr + 3 2.691049808088, 2.815799764852, 2.950524924154, 3.149324721045, CBr + 4 3.394800417730, 3.627374592885, 3.914799996606, 4.167799615445, CBr + 5 4.305100286489, 4.441299846472, 4.637299846927, 4.831875346542, CBr + 6 4.977924897448, 5.117450286105, 5.407875198132, 5.648099925000, CBr + 7 5.827750286256, 5.934450295180, 6.000000000000, 20*0.0D+00/ CBr + DATA Q_CBr/ 070820 + 1 1.79274961D+00, 1.85342983D+00, 1.94895794D+00, 2.21532473D+00, CBr + 2 2.48945536D+00, 2.80456589D+00, 2.96696378D+00, 3.12438154D+00, CBr + 3 3.46540314D+00, 3.61555731D+00, 3.79372034D+00, 4.08730688D+00, CBr + 4 4.49260515D+00, 4.90791248D+00, 5.44742144D+00, 5.93641335D+00, CBr + 5 6.20489994D+00, 6.47140156D+00, 6.84729872D+00, 7.19736743D+00, CBr + 6 7.43843652D+00, 7.65063914D+00, 8.04407837D+00, 8.33385923D+00, CBr + 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00, CBr + 8 3.244 / CBr + DATA TQ_RhC/ 070820 + 1 1.000000000000, 1.135050226147, 1.354775019330, 2.005075111100, RhC + 2 2.192225066270, 2.365149813892, 2.765625248118, 2.943449958082, RhC + 3 3.105049543172, 3.234074800128, 3.361950069181, 3.593549961769, RhC + 4 3.695099726148, 3.804900271449, 3.939949610863, 4.061825121652, RhC + 5 4.234524738137, 4.352874916305, 4.437025090599, 4.523849808604, RhC + 6 4.699874844172, 5.008374885098, 5.162075279111, 5.323050141966, RhC + 7 5.599225228193, 5.864849784277, 6.000000000000, 20*0.0D+00/ RhC + DATA Q_RhC/ 070820 + 1 1.37692907D+00, 1.50862290D+00, 1.72470657D+00, 2.37081115D+00, RhC + 2 2.55762803D+00, 2.73104709D+00, 3.16597770D+00, 3.39729420D+00, RhC + 3 3.63395107D+00, 3.83998375D+00, 4.05876070D+00, 4.50423644D+00, RhC + 4 4.72866880D+00, 4.99594738D+00, 5.35918561D+00, 5.71308477D+00, RhC + 5 6.23081627D+00, 6.57378789D+00, 6.80228376D+00, 7.02066237D+00, RhC + 6 7.40535039D+00, 7.92178206D+00, 8.12978973D+00, 8.32849455D+00, RhC + 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00, RhC + 8 5.958 / RhC + DATA TQ_IrC/ 070820 + 1 1.000000000000, 1.059949951343, 1.153200169694, 1.397475030300, IrC + 2 1.698900004021, 2.035024857199, 2.221849943150, 2.386524968066, IrC + 3 2.638099935023, 2.781500050552, 2.942550103813, 3.108824858554, IrC + 4 3.291999630811, 3.483149977166, 3.612500175503, 3.760150198591, IrC + 5 3.874400089687, 3.990174814609, 4.102999881366, 4.243775112399, IrC + 6 4.397075102293, 4.485274723133, 4.572000111285, 4.744974882566, IrC + 7 5.053324943006, 5.195549820305, 5.349725327247, 5.615149813631, IrC + 8 5.873550227959, 6.000000000000, 17*0.0D+00/ IrC + DATA Q_IrC/ 070820 + 1 1.79867390D+00, 1.84915572D+00, 1.92996152D+00, 2.15165061D+00, IrC + 2 2.43795670D+00, 2.76594692D+00, 2.95042657D+00, 3.11457151D+00, IrC + 3 3.37780177D+00, 3.54468163D+00, 3.75418916D+00, 3.99677445D+00, IrC + 4 4.29230632D+00, 4.62792074D+00, 4.87261680D+00, 5.18225667D+00, IrC + 5 5.45679344D+00, 5.77123296D+00, 6.10652983D+00, 6.54324208D+00, IrC + 6 7.00597422D+00, 7.25253893D+00, 7.47597797D+00, 7.86146050D+00, IrC + 7 8.37998647D+00, 8.57133156D+00, 8.76083532D+00, 9.06435593D+00, IrC + 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00, 6.487 / IrC + DATA TQ_PtC/ 070820 + 1 1.000000000000, 1.129775115347, 1.338675123079, 1.973749883420, PtC + 2 2.166349732648, 2.349025173758, 2.477699931038, 2.760750102684, PtC + 3 2.965825021096, 3.148524860406, 3.314949592084, 3.469400122931, PtC + 4 3.562200042180, 3.660174891961, 3.737700140372, 3.823175104682, PtC + 5 3.932649908802, 4.036625198466, 4.175575099427, 4.322300170593, PtC + 6 4.418049666888, 4.513099938580, 4.607300047610, 4.703275213609, PtC + 7 5.006499862232, 5.159974838384, 5.321975122668, 5.554475193968, PtC + 8 5.852799916022, 5.941199834529, 6.000000000000, 16*0.0D+00/ PtC + DATA Q_PtC/ 070820 + 1 1.12976940D+00, 1.25669072D+00, 1.46247156D+00, 2.09374611D+00, PtC + 2 2.28600446D+00, 2.46903043D+00, 2.60012733D+00, 2.91416490D+00, PtC + 3 3.18249870D+00, 3.45540980D+00, 3.72910251D+00, 4.00335695D+00, PtC + 4 4.18071387D+00, 4.38474635D+00, 4.56358235D+00, 4.78263671D+00, PtC + 5 5.09763311D+00, 5.42607018D+00, 5.88595259D+00, 6.35920733D+00, PtC + 6 6.64439330D+00, 6.90266370D+00, 7.13261645D+00, 7.34100286D+00, PtC + 7 7.85934426D+00, 8.06713695D+00, 8.26577716D+00, 8.53139213D+00, PtC + 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00, PtC + 9 6.269 / PtC + DATA TQ_CNp/ 070820 + 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CN+ + 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CN+ + 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CN+ + 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CN+ + 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CN+ + 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CN+ + 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CN+ + 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CN+ + 9 15*0.0D+00/ CN+ + DATA Q_CNp/ 070820 + 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CN+ + 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CN+ + 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CN+ + 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CN+ + 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CN+ + 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CN+ + 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CN+ + 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CN+ + 9 15*0.0D+00, 5.380 / CN+ + DATA TQ_COp/ 070820 + 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, CO+ + 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, CO+ + 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, CO+ + 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, CO+ + 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, CO+ + 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, CO+ + 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, CO+ + 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ CO+ + DATA Q_COp/ 070820 + 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, CO+ + 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, CO+ + 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, CO+ + 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, CO+ + 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, CO+ + 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, CO+ + 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, CO+ + 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00, CO+ + 9 8.351 / CO+ + DATA TQ_CNm/ 070820 + 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CN- + 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CN- + 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CN- + 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CN- + 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CN- + 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CN- + 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CN- + DATA Q_CNm/ 070820 + 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CN- + 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CN- + 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CN- + 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CN- + 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CN- + 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CN- + 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00, CN- + 8 10.318 / CN- + DATA TQ_CSm/ 070820 + 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CS- + 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CS- + 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CS- + 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CS- + 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CS- + 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CS- + 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CS- + 8 6.000000000000, 18*0.0D+00/ CS- + DATA Q_CSm/ 070820 + 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CS- + 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CS- + 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CS- + 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CS- + 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CS- + 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CS- + 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CS- + 8 8.60539482D+00, 18*0.0D+00, 5.569 / CS- + DATA TQ_BN/ 070820 + 1 1.000000000000, 1.024775096294, 1.063325024785, 1.162024896987, BN + 2 1.422150118311, 1.770849996564, 2.214900133882, 2.384575133240, BN + 3 2.548924962254, 2.845275208799, 2.967424742303, 3.096924949389, BN + 4 3.564099719700, 3.758649946382, 3.931675022785, 4.043574761155, BN + 5 4.146625179691, 4.306100117993, 4.434850382413, 4.584550094439, BN + 6 4.724300240894, 5.042324586198, 5.185175381790, 5.331450225572, BN + 7 5.598175004250, 5.811800118494, 5.928399962022, 6.000000000000, BN + 8 19*0.0D+00/ BN + DATA Q_BN/ 070820 + 1 1.53545248D+00, 1.55304358D+00, 1.58114953D+00, 1.65677563D+00, BN + 2 1.87551126D+00, 2.19595283D+00, 2.62533896D+00, 2.79250904D+00, BN + 3 2.95624316D+00, 3.27147895D+00, 3.41866810D+00, 3.59035135D+00, BN + 4 4.34368404D+00, 4.71214500D+00, 5.07293983D+00, 5.33105970D+00, BN + 5 5.58768229D+00, 6.00276105D+00, 6.32640805D+00, 6.66365917D+00, BN + 6 6.93290354D+00, 7.41287399D+00, 7.59206478D+00, 7.76430356D+00, BN + 7 8.06259718D+00, 8.29273264D+00, 8.41601615D+00, 8.49105430D+00, BN + 8 19*0.0D+00, 3.864 / BN + DATA TQ_NO/ 070820 + 1 1.000000000000, 1.022950034141, 1.058799925867, 1.149575087727, NO + 2 1.396525007209, 1.663724941764, 1.781250003130, 1.904650210385, NO + 3 2.146275231530, 2.267224980940, 2.393250085259, 2.545899920294, NO + 4 2.679800265182, 2.880849966609, 3.026149871677, 3.223975171686, NO + 5 3.411200090582, 3.613275054240, 3.785674988018, 3.877574590479, NO + 6 3.958375324103, 4.056725012497, 4.130824988713, 4.198000148887, NO + 7 4.258374884330, 4.353949734018, 4.433125014210, 4.499175146854, NO + 8 4.569974690736, 4.661875245447, 4.755625014387, 4.956625287180, NO + 9 5.414550045226, 5.597749913607, 5.787800318946, 5.915574857714, NO + A 5.967199790623, 6.000000000000, 9*0.0D+00/ NO + DATA Q_NO/ 070820 + 1 1.05059160D+00, 1.06671336D+00, 1.09254731D+00, 1.16118171D+00, NO + 2 1.36658126D+00, 1.61790238D+00, 1.74229196D+00, 1.88341439D+00, NO + 3 2.18045805D+00, 2.33174849D+00, 2.48703960D+00, 2.67005142D+00, NO + 4 2.82659913D+00, 3.06275359D+00, 3.24380015D+00, 3.51621434D+00, NO + 5 3.80554094D+00, 4.14987679D+00, 4.46703793D+00, 4.64552251D+00, NO + 6 4.81051207D+00, 5.02870036D+00, 5.21262180D+00, 5.39751121D+00, NO + 7 5.57792853D+00, 5.88258795D+00, 6.14094505D+00, 6.35322099D+00, NO + 8 6.57310345D+00, 6.84306858D+00, 7.09883652D+00, 7.58219579D+00, NO + 9 8.41730687D+00, 8.67969222D+00, 8.92496131D+00, 9.07858526D+00, NO + A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00, 6.493 / NO + DATA TQ_NF/ 070820 + 1 1.000000000000, 1.072525235765, 1.184474939592, 1.497424932267, NF + 2 2.091174952172, 2.241900178104, 2.395400383375, 2.529824743784, NF + 3 2.741200032871, 2.875324953072, 3.019525351513, 3.236625006691, NF + 4 3.444574760105, 3.640600231708, 3.823999965108, 3.925525104007, NF + 5 4.027050059308, 4.165274917902, 4.319974712208, 4.490374844774, NF + 6 4.670749958954, 4.854549617867, 5.027775100588, 5.165374895610, NF + 7 5.307949976031, 5.577775300355, 5.816749968006, 5.929250141262, NF + 8 6.000000000000, 18*0.0D+00/ NF + DATA Q_NF/ 070820 + 1 1.26571783D+00, 1.33436545D+00, 1.44148063D+00, 1.74603786D+00, NF + 2 2.33406778D+00, 2.48435668D+00, 2.63821744D+00, 2.77566137D+00, NF + 3 3.00763361D+00, 3.17253348D+00, 3.36927820D+00, 3.70384786D+00, NF + 4 4.06336732D+00, 4.43693967D+00, 4.82651169D+00, 5.06337370D+00, NF + 5 5.31447643D+00, 5.66761489D+00, 6.05165386D+00, 6.43399417D+00, NF + 6 6.78322921D+00, 7.08588453D+00, 7.33281576D+00, 7.51055397D+00, NF + 7 7.68356054D+00, 7.99253636D+00, 8.25383594D+00, 8.37400949D+00, NF + 8 8.44882856D+00, 18*0.0D+00, 3.286 / NF + DATA TQ_AlN/ 070820 + 1 1.000000000000, 1.058374916452, 1.148975074308, 1.390799878982, AlN + 2 1.650075099157, 1.942875131742, 2.087424624443, 2.229699594743, AlN + 3 2.553650020331, 2.682249928074, 2.816849987543, 2.982875010803, AlN + 4 3.379975099294, 3.609674711546, 3.798024770940, 3.922399677935, AlN + 5 4.040524878284, 4.204325038597, 4.354899572928, 4.485974873551, AlN + 6 4.619924882163, 4.806450062685, 5.000899851760, 5.139300179916, AlN + 7 5.286050072873, 5.480249581830, 5.712974724219, 5.886399992647, AlN + 8 6.000000000000, 18*0.0D+00/ AlN + DATA Q_AlN/ 070820 + 1 1.91120038D+00, 1.96371476D+00, 2.04662355D+00, 2.27423821D+00, AlN + 2 2.52493340D+00, 2.81264640D+00, 2.95581739D+00, 3.09784244D+00, AlN + 3 3.44234788D+00, 3.59833084D+00, 3.77825493D+00, 4.02406824D+00, AlN + 4 4.70104781D+00, 5.13535592D+00, 5.51162599D+00, 5.77251419D+00, AlN + 5 6.03145152D+00, 6.40021125D+00, 6.72675959D+00, 6.98725121D+00, AlN + 6 7.22742724D+00, 7.52188311D+00, 7.79018832D+00, 7.96483478D+00, AlN + 7 8.14039918D+00, 8.36249587D+00, 8.61809499D+00, 8.80317366D+00, AlN + 8 8.92252335D+00, 18*0.0D+00, 3.765 / AlN + DATA TQ_SiN/ 070820 + 1 1.000000000000, 1.134000208651, 1.346899839177, 2.003149722771, SiN + 2 2.204150066878, 2.394400325282, 2.536025073344, 2.734249767262, SiN + 3 2.878124706896, 3.026124866288, 3.535199900398, 3.740549887446, SiN + 4 3.933125016622, 4.044274914015, 4.148374889510, 4.311900092696, SiN + 5 4.440524681672, 4.586224823755, 4.722174908043, 5.050800062545, SiN + 6 5.194074854661, 5.344325123830, 5.611549987463, 5.870324961152, SiN + 7 6.000000000000, 22*0.0D+00/ SiN + DATA Q_SiN/ 070820 + 1 1.29609028D+00, 1.42604412D+00, 1.63462089D+00, 2.28565101D+00, SiN + 2 2.48619010D+00, 2.67680196D+00, 2.82153592D+00, 3.03807521D+00, SiN + 3 3.21359414D+00, 3.41464850D+00, 4.25445397D+00, 4.64550152D+00, SiN + 4 5.04705957D+00, 5.30488789D+00, 5.56625210D+00, 5.99642351D+00, SiN + 5 6.32247107D+00, 6.65242702D+00, 6.91532158D+00, 7.40558632D+00, SiN + 6 7.58011854D+00, 7.75149565D+00, 8.04250724D+00, 8.31613547D+00, SiN + 7 8.45122828D+00, 22*0.0D+00, 4.480 / SiN + DATA TQ_PN/ 070820 + 1 1.000000000000, 1.132725175553, 1.340050164929, 2.016675063698, PN + 2 2.236174912037, 2.433125010794, 2.594025065858, 2.824349915559, PN + 3 2.990649907765, 3.159174973428, 3.433650126919, 3.682149933953, PN + 4 3.785249893585, 3.897325056600, 3.993850083398, 4.099425270156, PN + 5 4.195249756523, 4.295100051247, 4.428049889045, 4.498225304224, PN + 6 4.575149826570, 4.715850012160, 4.856549878360, 5.137674832232, PN + 7 5.268350106199, 5.401499938107, 5.639850320168, 5.854974528276, PN + 8 5.943699909275, 6.000000000000, 17*0.0D+00/ PN + DATA Q_PN/ 070820 + 1 9.64247140D-01, 1.09264857D+00, 1.29539677D+00, 1.96620774D+00, PN + 2 2.18516433D+00, 2.38225846D+00, 2.54615830D+00, 2.79921034D+00, PN + 3 3.00750118D+00, 3.24572548D+00, 3.68846317D+00, 4.13646679D+00, PN + 4 4.33336218D+00, 4.55534717D+00, 4.75591569D+00, 4.99176430D+00, PN + 5 5.22789727D+00, 5.49898443D+00, 5.88427240D+00, 6.08680727D+00, PN + 6 6.29981503D+00, 6.65201853D+00, 6.95045468D+00, 7.41617466D+00, PN + 7 7.59424065D+00, 7.76176604D+00, 8.04120978D+00, 8.28021396D+00, PN + 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00, 6.345 / PN + DATA TQ_NS/ 070820 + 1 1.000000000000, 1.039724947024, 1.101774957346, 1.260850081672, NS + 2 1.480800037757, 1.728574994178, 1.923550154713, 2.160049869434, NS + 3 2.318125006711, 2.601525117886, 2.967974832141, 3.569099837486, NS + 4 3.693599944358, 3.833775249278, 3.936325216382, 4.049750135806, NS + 5 4.138575037126, 4.232275032911, 4.368750093449, 4.438574823458, NS + 6 4.514225180885, 4.591599889171, 4.670924929209, 4.832550471510, NS + 7 5.099050170747, 5.362925131341, 5.615474881568, 5.828850114781, NS + 8 5.934100222920, 6.000000000000, 17*0.0D+00/ NS + DATA Q_NS/ 070820 + 1 1.32003794D+00, 1.35430282D+00, 1.40874066D+00, 1.55253685D+00, NS + 2 1.75867457D+00, 1.99733473D+00, 2.18904716D+00, 2.43454029D+00, NS + 3 2.61569122D+00, 2.98063826D+00, 3.52265069D+00, 4.57809363D+00, NS + 4 4.81645604D+00, 5.09292744D+00, 5.30496820D+00, 5.56013295D+00, NS + 5 5.78481931D+00, 6.04924846D+00, 6.46531782D+00, 6.67784134D+00, NS + 6 6.89890951D+00, 7.11094960D+00, 7.31175834D+00, 7.67060392D+00, NS + 7 8.14584450D+00, 8.52600538D+00, 8.84280253D+00, 9.08937219D+00, NS + 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00, 4.786 / NS + DATA TQ_NCl/ 070820 + 1 1.000000000000, 1.126150028597, 1.329449920111, 1.926199987626, NCl + 2 2.099875363553, 2.268500142865, 2.587624636708, 2.723450050804, NCl + 3 2.861674999731, 3.366925163636, 3.567225046465, 3.741550110542, NCl + 4 3.854349656911, 3.965550065243, 4.125274941127, 4.201850203287, NCl + 5 4.285299906959, 4.432074953591, 4.577150252423, 4.959100200355, NCl + 6 5.106149783131, 5.263174953970, 5.557374892623, 5.803074892264, NCl + 7 5.924950174434, 6.000000000000, 21*0.0D+00/ NCl + DATA Q_NCl/ 070820 + 1 1.52205642D+00, 1.64480130D+00, 1.84434212D+00, 2.43653541D+00, NCl + 2 2.60982933D+00, 2.77900241D+00, 3.11906330D+00, 3.28409592D+00, NCl + 3 3.47004512D+00, 4.29797790D+00, 4.67951411D+00, 5.03880782D+00, NCl + 4 5.29075759D+00, 5.55602143D+00, 5.95213550D+00, 6.13835240D+00, NCl + 5 6.33230211D+00, 6.64289451D+00, 6.90912272D+00, 7.45649123D+00, NCl + 6 7.63148886D+00, 7.80874788D+00, 8.12764418D+00, 8.38653123D+00, NCl + 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00, 3.408 / NCl + DATA TQ_TiN/ 070820 + 1 1.000000000000, 1.126875040605, 1.330774950348, 1.936824998158, TiN + 2 2.105274598825, 2.270525364846, 2.591299941867, 2.720550188600, TiN + 3 2.856949963832, 3.034549917713, 3.284199993116, 3.509375093801, TiN + 4 3.762274836080, 3.966424906779, 4.134225073345, 4.283150167586, TiN + 5 4.392574942613, 4.533900032069, 4.631149924950, 4.743500131020, TiN + 6 4.894525363894, 5.080550042009, 5.226425149895, 5.392875007792, TiN + 7 5.604024717691, 5.784824879179, 5.919049877544, 6.000000000000, TiN + 8 19*0.0D+00/ TiN + DATA Q_TiN/ 070820 + 1 1.36287381D+00, 1.48646090D+00, 1.68674464D+00, 2.28837582D+00, TiN + 2 2.45646504D+00, 2.62220658D+00, 2.96331354D+00, 3.11925379D+00, TiN + 3 3.30047775D+00, 3.56252593D+00, 3.97386949D+00, 4.37709097D+00, TiN + 4 4.85508234D+00, 5.25593588D+00, 5.59611584D+00, 5.90814718D+00, TiN + 5 6.14114650D+00, 6.43550408D+00, 6.62548120D+00, 6.82631375D+00, TiN + 6 7.06316137D+00, 7.31289653D+00, 7.48857704D+00, 7.67807055D+00, TiN + 7 7.91016274D+00, 8.10444563D+00, 8.24656028D+00, 8.33149512D+00, TiN + 8 19*0.0D+00, 4.885 / TiN + DATA TQ_AsN/ 070820 + 1 1.000000000000, 1.127875061570, 1.332274980218, 1.953024863518, AsN + 2 2.154049905674, 2.348300013601, 2.494974882631, 2.730949752754, AsN + 3 2.882574713233, 3.046024913363, 3.298624898287, 3.607099989695, AsN + 4 3.722099905360, 3.831900333151, 3.932199928583, 4.036350141045, AsN + 5 4.130200094496, 4.229349638390, 4.365424852766, 4.438249881257, AsN + 6 4.517099986164, 4.658425110852, 4.798799931236, 5.109074807299, AsN + 7 5.242750271667, 5.384325089223, 5.636374996032, 5.885825085307, AsN + 8 6.000000000000, 18*0.0D+00/ AsN + DATA Q_AsN/ 070820 + 1 1.11791661D+00, 1.24289288D+00, 1.44412370D+00, 2.06093315D+00, AsN + 2 2.26155765D+00, 2.45607318D+00, 2.60559576D+00, 2.86498659D+00, AsN + 3 3.05427435D+00, 3.28300315D+00, 3.68423054D+00, 4.23637303D+00, AsN + 4 4.45592438D+00, 4.67232287D+00, 4.87803908D+00, 5.10588565D+00, AsN + 5 5.33063205D+00, 5.59084469D+00, 5.97094735D+00, 6.17327136D+00, AsN + 6 6.38336320D+00, 6.72434300D+00, 7.01202654D+00, 7.49964539D+00, AsN + 7 7.67003298D+00, 7.83758685D+00, 8.11914435D+00, 8.38712076D+00, AsN + 8 8.50748832D+00, 18*0.0D+00, 5.016 / AsN + DATA TQ_SeN/ 070820 + 1 1.000000000000, 1.046625105581, 1.119624874346, 1.304024796224, SeN + 2 1.592850147537, 1.906250001715, 2.086874721067, 2.256349891726, SeN + 3 2.423224832274, 2.585999874397, 2.709050204271, 2.831025152039, SeN + 4 3.092674788164, 3.229774570803, 3.374925025284, 3.510175194694, SeN + 5 3.633949997455, 3.857175010095, 3.946049906282, 4.037125302869, SeN + 6 4.173799935706, 4.249975024297, 4.333450311774, 4.419224904170, SeN + 7 4.510225191924, 4.685200400382, 4.829550013891, 5.021900133124, SeN + 8 5.161500155808, 5.314199707832, 5.590150126187, 5.814649647612, SeN + 9 5.929100109631, 6.000000000000, 13*0.0D+00/ SeN + DATA Q_SeN/ 070820 + 1 1.77389307D+00, 1.81621608D+00, 1.88333027D+00, 2.05656937D+00, SeN + 2 2.33511781D+00, 2.64295230D+00, 2.82184402D+00, 2.99084008D+00, SeN + 3 3.16250542D+00, 3.34731589D+00, 3.50786017D+00, 3.68833916D+00, SeN + 4 4.13729247D+00, 4.39549273D+00, 4.67920254D+00, 4.95080742D+00, SeN + 5 5.20625760D+00, 5.70750511D+00, 5.93468296D+00, 6.18561791D+00, SeN + 6 6.58144917D+00, 6.80178563D+00, 7.03592790D+00, 7.26430071D+00, SeN + 7 7.49004812D+00, 7.87219819D+00, 8.13883198D+00, 8.44060468D+00, SeN + 8 8.63310089D+00, 8.82744418D+00, 9.15252135D+00, 9.40159225D+00, SeN + 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00, 3.846 / SeN + DATA TQ_ZrN/ 070820 + 1 1.000000000000, 1.135750107676, 1.356400063131, 2.004925107464, ZrN + 2 2.169574971692, 2.332900399197, 2.655449816935, 2.784799880418, ZrN + 3 2.922399676916, 3.114299898653, 3.360124661986, 3.586799740886, ZrN + 4 3.878624819402, 4.141650057931, 4.273274919070, 4.404299847943, ZrN + 5 4.610549781958, 4.808800158302, 4.952525329911, 5.088824899676, ZrN + 6 5.350850237249, 5.616250043574, 5.825374887188, 5.932949985495, ZrN + 7 6.000000000000, 22*0.0D+00/ ZrN + DATA Q_ZrN/ 070820 + 1 1.46900075D+00, 1.60203812D+00, 1.81974716D+00, 2.46483372D+00, ZrN + 2 2.62920802D+00, 2.79300591D+00, 3.13579840D+00, 3.29176527D+00, ZrN + 3 3.47446931D+00, 3.75846167D+00, 4.16433270D+00, 4.56883446D+00, ZrN + 4 5.11629600D+00, 5.62478432D+00, 5.88222914D+00, 6.13862168D+00, ZrN + 5 6.53389926D+00, 6.88908718D+00, 7.12498809D+00, 7.33141568D+00, ZrN + 6 7.68774967D+00, 8.00920081D+00, 8.24470263D+00, 8.36177731D+00, ZrN + 7 8.43369124D+00, 22*0.0D+00, 5.805 / ZrN + DATA TQ_NOp/ 070820 + 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NO+ + 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NO+ + 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NO+ + 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NO+ + 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NO+ + 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NO+ + 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NO+ + 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NO+ + 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NO+ + DATA Q_NOp/ 070820 + 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NO+ + 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NO+ + 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NO+ + 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NO+ + 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NO+ + 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NO+ + 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NO+ + 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NO+ + 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00, NO+ + A 10.835 / NO+ + DATA TQ_NSp/ 070820 + 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NS+ + 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NS+ + 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NS+ + 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NS+ + 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NS+ + 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NS+ + 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NS+ + DATA Q_NSp/ 070820 + 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NS+ + 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NS+ + 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NS+ + 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NS+ + 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NS+ + 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NS+ + 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00, 5.284 / NS+ + DATA TQ_LiO/ 070820 + 1 1.000000000000, 1.058549920329, 1.149575087727, 1.388374819302, LiO + 2 1.688000000943, 2.021225250218, 2.187300012843, 2.346200054225, LiO + 3 2.569224828592, 2.807249930350, 3.055025294649, 3.333050357429, LiO + 4 3.514825292497, 3.652125087330, 3.774124759690, 3.956400235141, LiO + 5 4.096849951119, 4.286725208229, 4.468925049752, 4.822225182871, LiO + 6 5.010500139790, 5.198575052292, 5.503674831128, 5.838199765403, LiO + 7 6.000000000000, 22*0.0D+00/ LiO + DATA Q_LiO/ 070820 + 1 1.46166059D+00, 1.50807245D+00, 1.58308507D+00, 1.79252891D+00, LiO + 2 2.07197336D+00, 2.39425254D+00, 2.55754576D+00, 2.71669079D+00, LiO + 3 2.95582980D+00, 3.25441074D+00, 3.63167180D+00, 4.13763930D+00, LiO + 4 4.50703521D+00, 4.80378309D+00, 5.07905086D+00, 5.49792100D+00, LiO + 5 5.80953078D+00, 6.19409091D+00, 6.51722468D+00, 7.03805015D+00, LiO + 6 7.27641663D+00, 7.49766998D+00, 7.83418234D+00, 8.18546787D+00, LiO + 7 8.35178420D+00, 22*0.0D+00, 3.478 / LiO + DATA TQ_BeO/ 070820 + 1 1.000000000000, 1.066525094372, 1.170525081012, 1.441150076133, BeO + 2 1.790524984641, 2.225600285806, 2.467974816954, 2.680725185803, BeO + 3 2.879199935260, 3.072500218918, 3.154724776711, 3.240849953468, BeO + 4 3.395600355372, 3.454624991260, 3.518175067636, 3.606999967962, BeO + 5 3.703875110712, 3.791249765019, 3.917499560610, 4.045250029858, BeO + 6 4.186425189198, 4.288600182508, 4.393325102997, 4.522550006886, BeO + 7 4.647650001329, 4.955650079616, 5.116150013217, 5.289600020281, BeO + 8 5.515500278262, 5.752999670209, 5.900999846524, 6.000000000000, BeO + 9 15*0.0D+00/ BeO + DATA Q_BeO/ 070820 + 1 6.61262306D-01, 7.22856957D-01, 8.20534808D-01, 1.08038498D+00, BeO + 2 1.42295120D+00, 1.85471335D+00, 2.09678620D+00, 2.31456488D+00, BeO + 3 2.53602616D+00, 2.78348584D+00, 2.90051941D+00, 3.03242669D+00, BeO + 4 3.30731955D+00, 3.43201637D+00, 3.58197399D+00, 3.81836162D+00, BeO + 5 4.10311871D+00, 4.37209388D+00, 4.76325405D+00, 5.15123519D+00, BeO + 6 5.56577014D+00, 5.85272685D+00, 6.13107570D+00, 6.44823511D+00, BeO + 7 6.72636537D+00, 7.30424119D+00, 7.55807562D+00, 7.80599184D+00, BeO + 8 8.09832236D+00, 8.37966236D+00, 8.54576651D+00, 8.65402169D+00, BeO + 9 15*0.0D+00, 4.476 / BeO + DATA TQ_BO/ 070820 + 1 1.000000000000, 1.076774848835, 1.195575183210, 1.522475039640, BO + 2 1.877025036160, 2.276324910588, 2.461549779032, 2.629099919020, BO + 3 2.890775222745, 3.040924827339, 3.191874972096, 3.338649872244, BO + 4 3.517674961032, 3.695024709795, 3.810325354803, 3.948999979535, BO + 5 4.056475055350, 4.145675340681, 4.236675017786, 4.370074888420, BO + 6 4.438274876811, 4.508799978154, 4.598875146661, 4.684525329525, BO + 7 4.849875353936, 5.100925215021, 5.367200230531, 5.617725267851, BO + 8 5.824624870470, 5.932699933881, 6.000000000000, 16*0.0D+00/ BO + DATA Q_BO/ 070820 + 1 9.31640285D-01, 1.00233120D+00, 1.11363056D+00, 1.42799843D+00, BO + 2 1.77638936D+00, 2.17287594D+00, 2.35758555D+00, 2.52566295D+00, BO + 3 2.80080529D+00, 2.97718379D+00, 3.17524363D+00, 3.38927702D+00, BO + 4 3.67715621D+00, 3.98886994D+00, 4.20835790D+00, 4.50173037D+00, BO + 5 4.76284022D+00, 5.00687052D+00, 5.27895374D+00, 5.69956737D+00, BO + 6 5.91298070D+00, 6.12576596D+00, 6.38059186D+00, 6.60253647D+00, BO + 7 6.97555117D+00, 7.43020003D+00, 7.81955576D+00, 8.13743213D+00, BO + 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00, BO + 9 8.333 / BO + DATA TQ_FO/ 070820 + 1 1.000000000000, 1.059799948020, 1.152950165543, 1.396024995055, FO + 2 1.716000182299, 2.077225281266, 2.245625011892, 2.403050051063, FO + 3 2.662625355256, 2.776424917463, 2.899674662594, 3.102249991005, FO + 4 3.343399936835, 3.507749757343, 3.663175262314, 3.761300002408, FO + 5 3.860124691124, 4.003149708838, 4.161650195816, 4.343549967559, FO + 6 4.529999729785, 4.863400046383, 5.046424834560, 5.217874817645, FO + 7 5.507574715562, 5.839850105078, 6.000000000000, 20*0.0D+00/ FO + DATA Q_FO/ 070820 + 1 1.50806661D+00, 1.55698648D+00, 1.63582330D+00, 1.85301528D+00, FO + 2 2.15482763D+00, 2.50658248D+00, 2.67272287D+00, 2.82977914D+00, FO + 3 3.10433412D+00, 3.23832493D+00, 3.39689635D+00, 3.69023810D+00, FO + 4 4.08871119D+00, 4.38754581D+00, 4.69315053D+00, 4.90105292D+00, FO + 5 5.12205852D+00, 5.45184385D+00, 5.80602694D+00, 6.17234401D+00, FO + 6 6.49773784D+00, 6.98105084D+00, 7.21066476D+00, 7.41152704D+00, FO + 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00, FO + 8 2.228 / FO + DATA TQ_NaO/ 070820 + 1 1.000000000000, 1.056249857114, 1.143199939888, 1.379325088438, NaO + 2 1.870199887716, 2.002599603570, 2.133524917838, 2.404099872983, NaO + 3 2.534449944023, 2.674275029089, 2.836524778186, 2.992450300443, NaO + 4 3.213824903159, 3.453325196081, 3.695549824267, 3.889950345435, NaO + 5 4.055850162482, 4.208950217411, 4.359674705525, 4.577850271518, NaO + 6 4.734149793827, 4.881799807311, 5.109174790371, 5.356199789625, NaO + 7 5.624350107688, 5.821049918981, 5.931825002432, 6.000000000000, NaO + 8 19*0.0D+00/ NaO + DATA Q_NaO/ 070820 + 1 1.85083205D+00, 1.90283943D+00, 1.98421111D+00, 2.20974502D+00, NaO + 2 2.69066635D+00, 2.82203241D+00, 2.95347462D+00, 3.24374755D+00, NaO + 3 3.40193196D+00, 3.59034677D+00, 3.83595046D+00, 4.09895238D+00, NaO + 4 4.50880994D+00, 4.98031423D+00, 5.46809617D+00, 5.86104034D+00, NaO + 5 6.19552887D+00, 6.50087901D+00, 6.79268904D+00, 7.18572790D+00, NaO + 6 7.44018745D+00, 7.66004570D+00, 7.96600786D+00, 8.26572092D+00, NaO + 7 8.56673888D+00, 8.77772633D+00, 8.89416085D+00, 8.96517507D+00, NaO + 8 19*0.0D+00, 2.745 / NaO + DATA TQ_MgO/ 070820 + 1 1.000000000000, 1.166899998919, 1.447575229113, 1.991899818274, MgO + 2 2.221874939013, 2.464550050691, 2.567100028973, 2.662800326314, MgO + 3 2.753149725653, 2.838124758550, 2.936400172910, 3.031850136230, MgO + 4 3.181150100082, 3.280699892928, 3.398724827851, 3.517249964186, MgO + 5 3.704949936757, 3.895175433874, 4.033500113721, 4.177499779257, MgO + 6 4.332125392463, 4.448800001444, 4.570749845821, 4.693824897201, MgO + 7 4.814274703961, 5.053074887386, 5.285800018268, 5.580425027889, MgO + 8 5.779024877459, 5.917024615379, 6.000000000000, 16*0.0D+00/ MgO + DATA Q_MgO/ 070820 + 1 1.09644949D+00, 1.25953935D+00, 1.53637039D+00, 2.07781497D+00, MgO + 2 2.30798446D+00, 2.55979094D+00, 2.67502651D+00, 2.79150259D+00, MgO + 3 2.91387612D+00, 3.04623606D+00, 3.22970475D+00, 3.44521468D+00, MgO + 4 3.84397780D+00, 4.13061033D+00, 4.47114448D+00, 4.80334642D+00, MgO + 5 5.30359966D+00, 5.79042712D+00, 6.14556981D+00, 6.52021301D+00, MgO + 6 6.91649061D+00, 7.20049225D+00, 7.47671080D+00, 7.73156361D+00, MgO + 7 7.95828116D+00, 8.35163234D+00, 8.68186433D+00, 9.05134172D+00, MgO + 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00, MgO + 9 2.553 / MgO + DATA TQ_AlO/ 070820 + 1 1.000000000000, 1.075799833931, 1.192900118406, 1.535149862851, AlO + 2 2.106574865033, 2.239949797610, 2.376424764412, 2.672949747124, AlO + 3 2.800050195595, 2.932974996790, 3.084850079236, 3.246275157350, AlO + 4 3.381624849250, 3.499250116301, 3.616950174392, 3.707900376008, AlO + 5 3.798649902828, 3.932124942041, 4.080074951650, 4.167874631590, AlO + 6 4.246100143723, 4.421324845036, 4.548624912935, 4.673274830578, AlO + 7 5.006399878092, 5.151849996810, 5.305050303151, 5.586724750452, AlO + 8 5.792749601427, 5.921249872578, 6.000000000000, 16*0.0D+00/ AlO + DATA Q_AlO/ 070820 + 1 1.35123765D+00, 1.42489829D+00, 1.53935250D+00, 1.87696786D+00, AlO + 2 2.44570978D+00, 2.57902271D+00, 2.71652535D+00, 3.03550502D+00, AlO + 3 3.19082104D+00, 3.36988484D+00, 3.59762581D+00, 3.87449221D+00, AlO + 4 4.14559882D+00, 4.41350223D+00, 4.70574876D+00, 4.94239429D+00, AlO + 5 5.18463333D+00, 5.55006922D+00, 5.96740601D+00, 6.21937990D+00, AlO + 6 6.44373010D+00, 6.92718629D+00, 7.24412353D+00, 7.51823053D+00, AlO + 7 8.09918564D+00, 8.30676196D+00, 8.50806940D+00, 8.84825569D+00, AlO + 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00, AlO + 9 5.151 / AlO + DATA TQ_SiO/ 070820 + 1 1.000000000000, 1.077724865338, 1.198425076737, 1.532599806186, SiO + 2 2.287775331368, 2.507874772905, 2.736649997325, 2.950699962027, SiO + 3 3.216824835357, 3.447425202424, 3.592249782656, 3.665849809652, SiO + 4 3.738949936226, 3.808425076128, 3.870224939509, 3.945374766633, SiO + 5 4.006424869375, 4.057799942481, 4.106899937803, 4.174250032965, SiO + 6 4.248125337669, 4.330800100791, 4.408575097629, 4.502249629358, SiO + 7 4.597474838842, 4.805200277957, 4.951475118795, 5.109574722662, SiO + 8 5.256449879563, 5.406500046464, 5.639850320168, 5.821124934229, SiO + 9 5.932074961750, 6.000000000000, 13*0.0D+00/ SiO + DATA Q_SiO/ 070820 + 1 9.97280236D-01, 1.07251908D+00, 1.19014712D+00, 1.51919858D+00, SiO + 2 2.27095061D+00, 2.49264010D+00, 2.73709765D+00, 2.99912428D+00, SiO + 3 3.38537695D+00, 3.76965231D+00, 4.02995902D+00, 4.16727165D+00, SiO + 4 4.30768876D+00, 4.44735965D+00, 4.58159875D+00, 4.76957578D+00, SiO + 5 4.95433294D+00, 5.13751310D+00, 5.33508970D+00, 5.63131080D+00, SiO + 6 5.96886441D+00, 6.33766105D+00, 6.66214872D+00, 7.01720514D+00, SiO + 7 7.33809510D+00, 7.91746326D+00, 8.24737268D+00, 8.55085575D+00, SiO + 8 8.79589968D+00, 9.01927368D+00, 9.32890162D+00, 9.54794718D+00, SiO + 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00, 8.169 / SiO + DATA TQ_PO/ 070820 + 1 1.000000000000, 1.065425067017, 1.167000000246, 1.436949996087, PO + 2 1.755750128295, 2.112775139716, 2.295025075054, 2.456350217502, PO + 3 2.700925007983, 2.842199783502, 3.016650059254, 3.191149814240, PO + 4 3.398549855343, 3.538950130207, 3.672024715165, 3.767774976471, PO + 5 3.866925194383, 3.950274883980, 4.055500222476, 4.133249865270, PO + 6 4.213224781050, 4.361549981262, 4.433500094254, 4.509525130167, PO + 7 4.589049945594, 4.669900064546, 4.836724745958, 5.094850238654, PO + 8 5.365449866407, 5.618050214373, 5.840150110773, 5.937949920144, PO + 9 6.000000000000, 14*0.0D+00/ PO + DATA Q_PO/ 070820 + 1 1.64056222D+00, 1.69768062D+00, 1.78855620D+00, 2.03959790D+00, PO + 2 2.34694711D+00, 2.69811236D+00, 2.87891486D+00, 3.04030041D+00, PO + 3 3.29683226D+00, 3.46118639D+00, 3.68903288D+00, 3.94649275D+00, PO + 4 4.28729933D+00, 4.53611588D+00, 4.78361263D+00, 4.96867390D+00, PO + 5 5.16823193D+00, 5.34613599D+00, 5.59458435D+00, 5.80347435D+00, PO + 6 6.04292013D+00, 6.52521641D+00, 6.75772069D+00, 6.99182216D+00, PO + 7 7.21975426D+00, 7.43229833D+00, 7.81317998D+00, 8.28209661D+00, PO + 8 8.67462900D+00, 8.99133634D+00, 9.24757812D+00, 9.35606683D+00, PO + 9 9.42384271D+00, 14*0.0D+00, 6.053 / PO + DATA TQ_SO/ 070820 + 1 1.000000000000, 1.074049980635, 1.188650020735, 1.516649890251, SO + 2 2.155274807073, 2.302249824860, 2.444049837458, 2.664924974877, SO + 3 2.806225095314, 2.963049744924, 3.191124808797, 3.456525259320, SO + 4 3.579674981288, 3.696825102270, 3.774599683367, 3.856449858268, SO + 5 4.023724850219, 4.104199681800, 4.186675147589, 4.324199934170, SO + 6 4.391875034358, 4.465150140095, 4.542899617119, 4.621800268795, SO + 7 4.788700183603, 5.028175036355, 5.315924769123, 5.536150084510, SO + 8 5.744899913514, 5.898974803017, 5.960799909000, 6.000000000000, SO + 9 15*0.0D+00/ SO + DATA Q_SO/ 070820 + 1 1.47805808D+00, 1.54975092D+00, 1.66141572D+00, 1.98428754D+00, SO + 2 2.61955398D+00, 2.76642534D+00, 2.90920988D+00, 3.14178827D+00, SO + 3 3.30575015D+00, 3.50855017D+00, 3.84686630D+00, 4.30954924D+00, SO + 4 4.55277907D+00, 4.80077751D+00, 4.97344100D+00, 5.16188066D+00, SO + 5 5.57779193D+00, 5.80125326D+00, 6.04847444D+00, 6.48290515D+00, SO + 6 6.69413671D+00, 6.91342525D+00, 7.13193991D+00, 7.33751565D+00, SO + 7 7.72167650D+00, 8.17698927D+00, 8.62463681D+00, 8.92055713D+00, SO + 8 9.17646603D+00, 9.35450263D+00, 9.42396551D+00, 9.46751242D+00, SO + 9 15*0.0D+00, 5.314 / SO + DATA TQ_ClO/ 070820 + 1 1.000000000000, 1.038999927855, 1.099824906939, 1.258900189357, ClO + 2 1.693875151017, 1.873524951924, 2.081550260750, 2.237500178502, ClO + 3 2.440224632064, 2.661125092662, 2.836049854168, 3.113550018859, ClO + 4 3.371825269739, 3.599475268263, 3.814924599635, 3.917474564624, ClO + 5 4.023074960545, 4.169324943730, 4.240374872701, 4.320674843828, ClO + 6 4.399674665024, 4.476875066964, 4.659874883940, 4.749225130372, ClO + 7 4.840025170797, 5.005949949463, 5.154749785552, 5.303199917444, ClO + 8 5.441124805871, 5.812325026325, 5.925550094168, 6.000000000000, ClO + 9 15*0.0D+00/ ClO + DATA Q_ClO/ 070820 + 1 1.40146759D+00, 1.43612120D+00, 1.49088724D+00, 1.63755629D+00, ClO + 2 2.05476168D+00, 2.23184193D+00, 2.44607985D+00, 2.62123144D+00, ClO + 3 2.87394354D+00, 3.18209937D+00, 3.45091990D+00, 3.92035120D+00, ClO + 4 4.39743581D+00, 4.84660890D+00, 5.30819809D+00, 5.54981642D+00, ClO + 5 5.81601644D+00, 6.20087784D+00, 6.38575049D+00, 6.58717953D+00, ClO + 6 6.77517124D+00, 6.94882306D+00, 7.32911235D+00, 7.50455151D+00, ClO + 7 7.67862019D+00, 7.98577074D+00, 8.24518985D+00, 8.48525339D+00, ClO + 8 8.69117169D+00, 9.17820835D+00, 9.31251091D+00, 9.39827431D+00, ClO + 9 15*0.0D+00, 2.719 / ClO + DATA TQ_KO/ 070820 + 1 1.000000000000, 1.096849841363, 1.249700010053, 1.643974964792, KO + 2 1.774475083322, 1.908274796066, 2.128349738477, 2.208375320227, KO + 3 2.300950039129, 2.424225042501, 2.557499895834, 2.684750354654, KO + 4 2.846524997931, 3.014675258949, 3.225425321428, 3.438474842524, KO + 5 3.784499923987, 3.914725009559, 4.045350012868, 4.233574899970, KO + 6 4.424250023205, 4.591474909031, 4.758349879757, 5.042424569612, KO + 7 5.355324602865, 5.596425032846, 5.783700063154, 5.918974861018, KO + 8 6.000000000000, 18*0.0D+00/ KO + DATA Q_KO/ 070820 + 1 1.36156736D+00, 1.45580904D+00, 1.60556610D+00, 1.99547969D+00, KO + 2 2.12534535D+00, 2.25997677D+00, 2.50006632D+00, 2.60114899D+00, KO + 3 2.73157776D+00, 2.92825136D+00, 3.16515848D+00, 3.40675201D+00, KO + 4 3.72523717D+00, 4.06193868D+00, 4.48612560D+00, 4.91489339D+00, KO + 5 5.60981399D+00, 5.87067646D+00, 6.13083452D+00, 6.49692240D+00, KO + 6 6.84500706D+00, 7.12368175D+00, 7.37615082D+00, 7.75693338D+00, KO + 7 8.12771380D+00, 8.39302450D+00, 8.59189566D+00, 8.73296773D+00, KO + 8 8.81670200D+00, 18*0.0D+00, 2.762 / KO + DATA TQ_CaO/ 070820 + 1 1.000000000000, 1.182374879217, 1.491149802062, 1.844674860541, CaO + 2 2.080975139510, 2.199574862643, 2.318599931704, 2.463599854591, CaO + 3 2.621300155605, 2.834300142968, 3.071975108794, 3.149524686205, CaO + 4 3.230649670230, 3.368025205962, 3.421274877152, 3.479799569419, CaO + 5 3.567600089058, 3.665099924261, 3.753499790959, 3.872975330036, CaO + 6 4.008424896350, 4.136724940942, 4.266375118737, 4.397250072025, CaO + 7 4.527300113204, 4.896750162878, 5.088949927171, 5.288950134588, CaO + 8 5.584575106276, 5.817775082947, 5.929925283599, 6.000000000000, CaO + 9 15*0.0D+00/ CaO + DATA Q_CaO/ 070820 + 1 1.20339706D+00, 1.38258563D+00, 1.68825837D+00, 2.04011777D+00, CaO + 2 2.27593990D+00, 2.39489033D+00, 2.51612597D+00, 2.67040051D+00, CaO + 3 2.85350242D+00, 3.13616264D+00, 3.50154372D+00, 3.63166108D+00, CaO + 4 3.77526250D+00, 4.05045840D+00, 4.17505277D+00, 4.32720797D+00, CaO + 5 4.58536537D+00, 4.90384596D+00, 5.20644187D+00, 5.61583160D+00, CaO + 6 6.06174425D+00, 6.45441462D+00, 6.81542060D+00, 7.14157714D+00, CaO + 7 7.42933918D+00, 8.08586050D+00, 8.36073535D+00, 8.61740074D+00, CaO + 8 8.96264781D+00, 9.21772999D+00, 9.33700889D+00, 9.41071411D+00, CaO + 9 15*0.0D+00, 3.972 / CaO + DATA TQ_ScO/ 070820 + 1 1.000000000000, 1.129650111809, 1.340900177105, 1.927024854596, ScO + 2 2.124200130108, 2.313899764918, 2.452750285745, 2.593649985915, ScO + 3 2.780224773572, 2.937025066423, 3.095175239386, 3.285049870277, ScO + 4 3.463099751381, 3.592724788117, 3.732049994178, 3.846375038338, ScO + 5 3.962499603366, 4.075924994080, 4.213849919337, 4.363849953432, ScO + 6 4.451950222247, 4.539425075094, 4.713724888522, 5.013374994606, ScO + 7 5.164150097811, 5.318100006355, 5.593875017946, 5.840375072995, ScO + 8 5.937999911876, 6.000000000000, 17*0.0D+00/ ScO + DATA Q_ScO/ 070820 + 1 1.44465572D+00, 1.57154732D+00, 1.77975354D+00, 2.36235637D+00, ScO + 2 2.55915096D+00, 2.74920066D+00, 2.89089422D+00, 3.04171898D+00, ScO + 3 3.26233340D+00, 3.47235156D+00, 3.70802939D+00, 4.01935035D+00, ScO + 4 4.33539898D+00, 4.58217350D+00, 4.87583707D+00, 5.15258938D+00, ScO + 5 5.47256513D+00, 5.81606952D+00, 6.25232099D+00, 6.71283808D+00, ScO + 6 6.96235066D+00, 7.18965069D+00, 7.57947454D+00, 8.09023072D+00, ScO + 7 8.29853072D+00, 8.49276752D+00, 8.81421690D+00, 9.08500902D+00, ScO + 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00, 6.907 / ScO + DATA TQ_TiO/ 070820 + 1 1.000000000000, 1.042950030482, 1.113450038466, 1.220049800596, TiO + 2 1.360650148598, 1.539924973652, 1.719299905105, 1.957699973408, TiO + 3 2.156149996922, 2.330500035750, 2.519325317172, 2.728474800479, TiO + 4 2.867100206297, 3.008549913969, 3.255350045044, 3.358874842353, TiO + 5 3.468199865266, 3.600850242413, 3.753974892290, 3.872575397503, TiO + 6 3.996925296752, 4.116275039345, 4.266750058719, 4.419149889025, TiO + 7 4.584850042644, 4.742075209873, 5.045000072334, 5.190174626431, TiO + 8 5.341174946126, 5.608774877212, 5.858499904474, 5.944524771961, TiO + 9 6.000000000000, 14*0.0D+00/ TiO + DATA Q_TiO/ 070820 + 1 1.50826432D+00, 1.54449645D+00, 1.60526951D+00, 1.69985773D+00, TiO + 2 1.82926312D+00, 2.00460484D+00, 2.19905974D+00, 2.49315426D+00, TiO + 3 2.76082755D+00, 3.00164062D+00, 3.26218295D+00, 3.55782121D+00, TiO + 4 3.76475411D+00, 3.98790706D+00, 4.40602201D+00, 4.59100464D+00, TiO + 5 4.79215640D+00, 5.04678872D+00, 5.36683502D+00, 5.64607358D+00, TiO + 6 5.97434017D+00, 6.31952864D+00, 6.77510589D+00, 7.22110337D+00, TiO + 7 7.64997276D+00, 7.99091437D+00, 8.49840844D+00, 8.69612840D+00, TiO + 8 8.88454298D+00, 9.19400766D+00, 9.46707108D+00, 9.55886716D+00, TiO + 9 9.61758064D+00, 14*0.0D+00, 6.854 / TiO + DATA TQ_VO/ 070820 + 1 1.000000000000, 1.119974880812, 1.304424801686, 1.973124872821, VO + 2 2.278599979348, 2.454649979325, 2.728274832259, 2.904499822290, VO + 3 3.080625069869, 3.260900074100, 3.429975288063, 3.549900175238, VO + 4 3.658375109363, 3.744549958298, 3.832425445452, 3.972774903672, VO + 5 4.098625093731, 4.251774699096, 4.380225084435, 4.464725106221, VO + 6 4.552174828566, 4.725825247081, 5.025349698454, 5.173199811995, VO + 7 5.327325307197, 5.597549870952, 5.830174971544, 5.934450295180, VO + 8 6.000000000000, 18*0.0D+00/ VO + DATA Q_VO/ 070820 + 1 1.71791219D+00, 1.83513044D+00, 2.01659074D+00, 2.68093746D+00, VO + 2 2.98613884D+00, 3.16467052D+00, 3.46629423D+00, 3.69184360D+00, VO + 3 3.94713121D+00, 4.23715257D+00, 4.53242169D+00, 4.75699832D+00, VO + 4 4.97601479D+00, 5.16487016D+00, 5.37350259D+00, 5.73995321D+00, VO + 5 6.09516402D+00, 6.53961960D+00, 6.90072174D+00, 7.12363917D+00, VO + 6 7.33825082D+00, 7.71212999D+00, 8.21778186D+00, 8.42364271D+00, VO + 7 8.62027006D+00, 8.93828403D+00, 9.19565519D+00, 9.30778752D+00, VO + 8 9.37748508D+00, 18*0.0D+00, 6.552 / VO + DATA TQ_CrO/ 070820 + 1 1.000000000000, 1.062875016278, 1.160199847007, 1.424425167635, CrO + 2 1.978124960474, 2.144400321411, 2.303700032473, 2.630175075709, CrO + 3 2.767324946974, 2.907850196423, 3.380899963120, 3.567900038744, CrO + 4 3.744349993828, 3.842149782459, 3.941299880025, 4.094250093836, CrO + 5 4.170824945718, 4.254500023544, 4.426025013043, 4.600325344296, CrO + 6 4.922124713222, 5.252949667100, 5.566774963705, 5.876049821357, CrO + 7 6.000000000000, 22*0.0D+00/ CrO + DATA Q_CrO/ 070820 + 1 2.16236175D+00, 2.21954702D+00, 2.30951712D+00, 2.56033529D+00, CrO + 2 3.10243728D+00, 3.26732464D+00, 3.42641673D+00, 3.77382521D+00, CrO + 3 3.94099638D+00, 4.13088008D+00, 4.90139050D+00, 5.25226930D+00, CrO + 4 5.61311824D+00, 5.83248156D+00, 6.07031783D+00, 6.45316872D+00, CrO + 5 6.64240443D+00, 6.84126538D+00, 7.21305020D+00, 7.53928045D+00, CrO + 6 8.03412313D+00, 8.45297174D+00, 8.80723558D+00, 9.13611272D+00, CrO + 7 9.26476587D+00, 22*0.0D+00, 4.726 / CrO + DATA TQ_MnO/ 070820 + 1 1.000000000000, 1.127425049714, 1.337650091259, 1.930249830940, MnO + 2 2.101150194145, 2.269000246388, 2.600200340447, 2.739199905062, MnO + 3 2.884875193533, 3.082375419637, 3.390700234584, 3.600450307489, MnO + 4 3.801724897433, 3.905374816423, 4.012474822946, 4.150899811571, MnO + 5 4.311200207368, 4.476750087107, 4.644500338225, 4.958425315569, MnO + 6 5.121450204746, 5.284574913464, 5.580174976159, 5.854624590672, MnO + 7 6.000000000000, 22*0.0D+00/ MnO + DATA Q_MnO/ 070820 + 1 1.99075121D+00, 2.11586383D+00, 2.32348964D+00, 2.91298603D+00, MnO + 2 3.08357361D+00, 3.25186200D+00, 3.60435916D+00, 3.77347681D+00, MnO + 3 3.97006766D+00, 4.26822535D+00, 4.79394837D+00, 5.18375094D+00, MnO + 4 5.58576480D+00, 5.80968675D+00, 6.05456374D+00, 6.38213512D+00, MnO + 5 6.75198449D+00, 7.09959294D+00, 7.40905691D+00, 7.89160283D+00, MnO + 6 8.10698280D+00, 8.30673692D+00, 8.64257713D+00, 8.93656318D+00, MnO + 7 9.08827306D+00, 22*0.0D+00, 3.696 / MnO + DATA TQ_FeO/ 070820 + 1 1.000000000000, 1.061174979118, 1.156449964426, 1.407074850158, FeO + 2 1.687899997409, 2.083475300929, 2.220600150010, 2.355774702899, FeO + 3 2.674175007809, 2.818724917452, 2.989699815791, 3.151624967747, FeO + 4 3.295749953535, 3.580825105332, 3.755325058794, 3.921799783741, FeO + 5 4.041149766931, 4.151174868279, 4.323899982989, 4.454899941391, FeO + 6 4.591549897115, 4.721450025086, 5.004550007991, 5.291124761899, FeO + 7 5.737300162847, 5.896050277901, 6.000000000000, 20*0.0D+00/ FeO + DATA Q_FeO/ 070820 + 1 2.21884174D+00, 2.27091586D+00, 2.35426135D+00, 2.58334537D+00, FeO + 2 2.85089872D+00, 3.23769581D+00, 3.37331381D+00, 3.50818532D+00, FeO + 3 3.84757294D+00, 4.02441535D+00, 4.25935436D+00, 4.50925035D+00, FeO + 4 4.75460973D+00, 5.29734058D+00, 5.65856013D+00, 6.02189631D+00, FeO + 5 6.29526032D+00, 6.55568841D+00, 6.96862794D+00, 7.27017975D+00, FeO + 6 7.56211443D+00, 7.81427972D+00, 8.28671262D+00, 8.68887733D+00, FeO + 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00, FeO + 8 4.167 / FeO + DATA TQ_NiO/ 070820 + 1 1.000000000000, 1.121474925727, 1.313100007342, 1.831974978303, NiO + 2 1.999599991248, 2.150774790145, 2.405699872974, 2.555925148626, NiO + 3 2.704375037668, 2.836249822176, 3.126949673514, 3.314099742413, NiO + 4 3.417749602232, 3.519425334145, 3.661750223716, 3.789525056993, NiO + 5 3.901599956076, 4.009825200652, 4.151474930143, 4.314574644618, NiO + 6 4.513525030118, 4.697575203680, 5.066474902202, 5.312924922762, NiO + 7 5.591674862704, 5.816900000324, 5.929625220338, 6.000000000000, NiO + 8 19*0.0D+00/ NiO + DATA Q_NiO/ 070820 + 1 1.15859676D+00, 1.27755048D+00, 1.46639216D+00, 1.98177420D+00, NiO + 2 2.14897473D+00, 2.30062145D+00, 2.56802269D+00, 2.74327820D+00, NiO + 3 2.93596388D+00, 3.12449416D+00, 3.59096667D+00, 3.91964233D+00, NiO + 4 4.10888949D+00, 4.29969015D+00, 4.57910467D+00, 4.84866979D+00, NiO + 5 5.10285571D+00, 5.36175129D+00, 5.71026632D+00, 6.10544162D+00, NiO + 6 6.55091631D+00, 6.91332002D+00, 7.50644201D+00, 7.83269821D+00, NiO + 7 8.16275634D+00, 8.41150441D+00, 8.53220486D+00, 8.60661748D+00, NiO + 8 19*0.0D+00, 3.744 / NiO + DATA TQ_CuO/ 070820 + 1 1.000000000000, 1.098924889561, 1.254300106443, 1.660099835501, CuO + 2 1.875024983839, 2.018675180421, 2.165049932030, 2.371625228834, CuO + 3 2.571825091436, 2.887374841600, 3.183350066954, 3.442375104924, CuO + 4 3.679925280904, 3.802599788038, 3.919750047104, 4.101475141820, CuO + 5 4.240299856738, 4.390100340460, 4.527800103925, 4.898374879723, CuO + 6 5.062275028147, 5.227674949467, 5.551000013373, 5.773849808709, CuO + 7 5.914874975035, 6.000000000000, 21*0.0D+00/ CuO + DATA Q_CuO/ 070820 + 1 1.83498702D+00, 1.92651544D+00, 2.07317060D+00, 2.46673011D+00, CuO + 2 2.68065764D+00, 2.83038702D+00, 2.99480308D+00, 3.25491908D+00, CuO + 3 3.54111673D+00, 4.05567507D+00, 4.59505677D+00, 5.10350061D+00, CuO + 4 5.60827444D+00, 5.89321565D+00, 6.18304140D+00, 6.64837626D+00, CuO + 5 6.98995620D+00, 7.32269787D+00, 7.58935406D+00, 8.15529119D+00, CuO + 6 8.36294101D+00, 8.55945384D+00, 8.92137904D+00, 9.15995388D+00, CuO + 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00, 2.927 / CuO + DATA TQ_GaO/ 070820 + 1 1.000000000000, 1.122499956619, 1.319000142919, 1.915299969999, GaO + 2 2.059625348884, 2.214199978972, 2.354274656973, 2.573000153017, GaO + 3 2.716624891849, 2.866925170565, 3.287050279910, 3.485924848219, GaO + 4 3.704050082394, 3.835774916593, 3.997850361075, 4.111399963182, GaO + 5 4.409799888661, 4.576975215161, 4.697325179030, 4.816224854656, GaO + 6 4.945774871576, 5.071600035725, 5.300200143337, 5.412025289344, GaO + 7 5.532200197889, 5.771275229158, 6.000000000000, 20*0.0D+00/ GaO + DATA Q_GaO/ 070820 + 1 1.52143640D+00, 1.64174596D+00, 1.83580737D+00, 2.42899288D+00, GaO + 2 2.57308493D+00, 2.72802566D+00, 2.87102950D+00, 3.11076567D+00, GaO + 3 3.28784099D+00, 3.49415083D+00, 4.17704924D+00, 4.54351875D+00, GaO + 4 4.97375056D+00, 5.25005864D+00, 5.60453650D+00, 5.85724058D+00, GaO + 5 6.51754464D+00, 6.87717845D+00, 7.12304241D+00, 7.34711872D+00, GaO + 6 7.56393288D+00, 7.74658410D+00, 8.02433723D+00, 8.14515450D+00, GaO + 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00, GaO + 8 3.826 / GaO + DATA TQ_GeO/ 070820 + 1 1.000000000000, 1.143699952420, 1.370399892840, 2.008899997957, GeO + 2 2.191024809147, 2.352424971616, 2.608449916278, 2.762499797697, GeO + 3 2.976375153281, 3.183100011447, 3.399374725739, 3.585349985315, GeO + 4 3.680350238112, 3.771150261175, 3.938774805213, 3.998250293899, GeO + 5 4.057149939647, 4.225550283860, 4.299375067492, 4.378524805994, GeO + 6 4.468349926326, 4.559450292231, 4.752199641784, 4.873975183042, GeO + 7 5.021300240322, 5.165499874991, 5.315074588878, 5.592574736407, GeO + 8 5.845300224223, 5.939249705183, 6.000000000000, 16*0.0D+00/ GeO + DATA Q_GeO/ 070820 + 1 1.16714214D+00, 1.30799445D+00, 1.53175241D+00, 2.16703477D+00, GeO + 2 2.34893647D+00, 2.51101923D+00, 2.78015210D+00, 2.96084425D+00, GeO + 3 3.24763920D+00, 3.56573056D+00, 3.93498477D+00, 4.27669405D+00, GeO + 4 4.46028976D+00, 4.64559276D+00, 5.04726998D+00, 5.22140309D+00, GeO + 5 5.41260363D+00, 6.02177650D+00, 6.29007607D+00, 6.56325134D+00, GeO + 6 6.84878264D+00, 7.10981496D+00, 7.57523335D+00, 7.81944722D+00, GeO + 7 8.07658642D+00, 8.29811340D+00, 8.50534412D+00, 8.85010348D+00, GeO + 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00, GeO + 9 6.790 / GeO + DATA TQ_AsO/ 070820 + 1 1.000000000000, 1.064050038490, 1.163374932288, 1.436949996087, AsO + 2 1.973174873669, 2.144975436765, 2.314949579249, 2.419925075656, AsO + 3 2.567325076241, 2.683024995217, 2.790449899823, 2.893975241593, AsO + 4 3.192450097291, 3.340575066123, 3.487950098589, 3.620800070728, AsO + 5 3.757224753873, 3.857074989154, 3.972374865215, 4.056650025353, AsO + 6 4.145900302552, 4.279199873801, 4.347524862251, 4.421774771800, AsO + 7 4.500025005960, 4.580475029320, 4.743325160498, 4.887424818941, AsO + 8 5.036375150544, 5.184575321526, 5.323375086974, 5.592124784955, AsO + 9 5.823225096647, 5.931675026842, 6.000000000000, 12*0.0D+00/ AsO + DATA Q_AsO/ 070820 + 1 1.49887475D+00, 1.55749271D+00, 1.64981158D+00, 1.91059961D+00, AsO + 2 2.43651299D+00, 2.60700817D+00, 2.77699807D+00, 2.88464472D+00, AsO + 3 3.04636152D+00, 3.18917240D+00, 3.33869052D+00, 3.49899018D+00, AsO + 4 4.03147551D+00, 4.31980247D+00, 4.61522717D+00, 4.88723768D+00, AsO + 5 5.17378077D+00, 5.39326623D+00, 5.67025985D+00, 5.89903666D+00, AsO + 6 6.16886469D+00, 6.60342962D+00, 6.82553449D+00, 7.05700414D+00, AsO + 7 7.28510958D+00, 7.50057988D+00, 7.87935515D+00, 8.16021258D+00, AsO + 8 8.41050099D+00, 8.63076737D+00, 8.81883915D+00, 9.15033126D+00, AsO + 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00, AsO + A 4.959 / AsO + DATA TQ_SeO/ 070820 + 1 1.000000000000, 1.153075167618, 1.435124936136, 1.635800107932, SeO + 2 1.854875001054, 1.999599991248, 2.212574619359, 2.382149765162, SeO + 3 2.705149964626, 2.843274893592, 2.989324878074, 3.216874826793, SeO + 4 3.501299770097, 3.673749911717, 3.863650007633, 3.982024965716, SeO + 5 4.096450016033, 4.270475373588, 4.410324923022, 4.575524906417, SeO + 6 4.725325334147, 5.028150040370, 5.170275017626, 5.318474945885, SeO + 7 5.591999806552, 5.826300077864, 5.932699933881, 6.000000000000, SeO + 8 19*0.0D+00/ SeO + DATA Q_SeO/ 070820 + 1 1.66241815D+00, 1.81261808D+00, 2.09149940D+00, 2.29250047D+00, SeO + 2 2.52389074D+00, 2.69071100D+00, 2.95502304D+00, 3.17247331D+00, SeO + 3 3.60133921D+00, 3.80037394D+00, 4.02566031D+00, 4.40825538D+00, SeO + 4 4.94261539D+00, 5.30097485D+00, 5.73646231D+00, 6.03677568D+00, SeO + 5 6.34913895D+00, 6.84454928D+00, 7.22781296D+00, 7.63320532D+00, SeO + 6 7.94993117D+00, 8.46808762D+00, 8.67174637D+00, 8.86688509D+00, SeO + 7 9.19650231D+00, 9.45893409D+00, 9.57416208D+00, 9.64608825D+00, SeO + 8 19*0.0D+00, 4.400 / SeO + DATA TQ_BrO/ 070820 + 1 1.000000000000, 1.049200158335, 1.125975025699, 1.326824856618, BrO + 2 1.607475058280, 1.907024864432, 2.073949988533, 2.241825162778, BrO + 3 2.370850066254, 2.492000204621, 2.581350204831, 2.675775054909, BrO + 4 2.846649976844, 3.058700148696, 3.272949969922, 3.495224941672, BrO + 5 3.679200122857, 3.841474896136, 3.946975097653, 4.044124881259, BrO + 6 4.275399710433, 4.404224861168, 4.535574961974, 4.687774966163, BrO + 7 4.925875053433, 5.083225341508, 5.256749830114, 5.569924708531, BrO + 8 5.782275210194, 5.918024651680, 6.000000000000, 16*0.0D+00/ BrO + DATA Q_BrO/ 070820 + 1 1.84824797D+00, 1.89368612D+00, 1.96537038D+00, 2.15644783D+00, BrO + 2 2.42918022D+00, 2.72442723D+00, 2.89006966D+00, 3.05828667D+00, BrO + 3 3.19240696D+00, 3.32880139D+00, 3.44028109D+00, 3.57098493D+00, BrO + 4 3.84297127D+00, 4.23120978D+00, 4.65516275D+00, 5.11060223D+00, BrO + 5 5.49818350D+00, 5.85296225D+00, 6.09066792D+00, 6.31239024D+00, BrO + 6 6.82944067D+00, 7.09476422D+00, 7.34011526D+00, 7.59221604D+00, BrO + 7 7.93170203D+00, 8.13168740D+00, 8.33854840D+00, 8.68941909D+00, BrO + 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00, BrO + 9 2.415 / BrO + DATA TQ_RbO/ 070820 + 1 1.000000000000, 1.120899908398, 1.317400111553, 1.733900113336, RbO + 2 1.898125043653, 2.050975029915, 2.168799816535, 2.295125058569, RbO + 3 2.418374718770, 2.513925104493, 2.607850021684, 2.728249836232, RbO + 4 2.863674988537, 3.024999623800, 3.182499878231, 3.475100366638, RbO + 5 3.824649855140, 4.051224979063, 4.222974940696, 4.402775116838, RbO + 6 4.568224984237, 4.733724870086, 5.016125144346, 5.328875113589, RbO + 7 5.582175389997, 5.786275114771, 5.919374949160, 6.000000000000, RbO + 8 19*0.0D+00/ RbO + DATA Q_RbO/ 070820 + 1 1.51854618D+00, 1.63726175D+00, 1.83128810D+00, 2.24512937D+00, RbO + 2 2.40901477D+00, 2.56354422D+00, 2.68830418D+00, 2.83630253D+00, RbO + 3 3.00526110D+00, 3.15730999D+00, 3.32437728D+00, 3.55886107D+00, RbO + 4 3.83952086D+00, 4.18322053D+00, 4.51946578D+00, 5.13516733D+00, RbO + 5 5.85479913D+00, 6.31280386D+00, 6.64885173D+00, 6.97897682D+00, RbO + 6 7.25656954D+00, 7.50853333D+00, 7.88907382D+00, 8.26098314D+00, RbO + 7 8.53997555D+00, 8.75642891D+00, 8.89500245D+00, 8.97822167D+00, RbO + 8 19*0.0D+00, 2.809 / RbO + DATA TQ_SrO/ 070820 + 1 1.000000000000, 1.175200159617, 1.445650195999, 1.805049837136, SrO + 2 2.063399845540, 2.244624942686, 2.434500301083, 2.602349979310, SrO + 3 2.826050029422, 3.060375374008, 3.152300119066, 3.250374939716, SrO + 4 3.333675257432, 3.406675102875, 3.465874993564, 3.525124635545, SrO + 5 3.608024988503, 3.698350099257, 3.778849938620, 3.888600045493, SrO + 6 4.018775212632, 4.156199988386, 4.295824926713, 4.416149778705, SrO + 7 4.537550379249, 4.688099911527, 4.874175148390, 5.037250335973, SrO + 8 5.203575180484, 5.531875127258, 5.863350045807, 5.945049703590, SrO + 9 6.000000000000, 14*0.0D+00/ SrO + DATA Q_SrO/ 070820 + 1 1.32157763D+00, 1.49445164D+00, 1.76275009D+00, 2.12080217D+00, SrO + 2 2.37890130D+00, 2.56210609D+00, 2.76444288D+00, 2.96319056D+00, SrO + 3 3.26872290D+00, 3.63878186D+00, 3.79652534D+00, 3.97395988D+00, SrO + 4 4.13674383D+00, 4.29520624D+00, 4.43944191D+00, 4.60070831D+00, SrO + 5 4.85447946D+00, 5.15937295D+00, 5.44395225D+00, 5.83461468D+00, SrO + 6 6.28436141D+00, 6.72792107D+00, 7.13415827D+00, 7.44417453D+00, SrO + 7 7.72058285D+00, 8.01939970D+00, 8.33630424D+00, 8.57925193D+00, SrO + 8 8.80333645D+00, 9.20052715D+00, 9.56669561D+00, 9.65377534D+00, SrO + 9 9.71184139D+00, 14*0.0D+00, 4.366 / SrO + DATA TQ_YO/ 070820 + 1 1.000000000000, 1.109850136049, 1.280725102894, 1.876675027003, YO + 2 2.212724652554, 2.387549817258, 2.659050013991, 2.836524778186, YO + 3 3.022275093619, 3.253049699364, 3.462324656081, 3.558700136529, YO + 4 3.653225042205, 3.780424831625, 3.901024835173, 4.025124659755, YO + 5 4.140950178435, 4.308024991687, 4.427349795260, 4.506774822016, YO + 6 4.587624648911, 4.748000332861, 5.057399889960, 5.201875225972, YO + 7 5.354874554310, 5.619000058054, 5.868625118842, 6.000000000000, YO + 8 19*0.0D+00/ YO + DATA Q_YO/ 070820 + 1 1.56319691D+00, 1.67124235D+00, 1.84008332D+00, 2.43294781D+00, YO + 2 2.76876574D+00, 2.94613243D+00, 3.24539972D+00, 3.47236263D+00, YO + 3 3.74208703D+00, 4.11853392D+00, 4.49157641D+00, 4.67246919D+00, YO + 4 4.85707405D+00, 5.12308447D+00, 5.40365648D+00, 5.72768573D+00, YO + 5 6.05849824D+00, 6.55698734D+00, 6.90205649D+00, 7.11656281D+00, YO + 6 7.31853237D+00, 7.66654063D+00, 8.17249522D+00, 8.36149815D+00, YO + 7 8.54534774D+00, 8.84291624D+00, 9.11235730D+00, 9.25118465D+00, YO + 8 19*0.0D+00, 7.349 / YO + DATA TQ_ZrO/ 070820 + 1 1.000000000000, 1.124099990495, 1.315400075032, 1.908774806244, ZrO + 2 2.120349955672, 2.308850180822, 2.456525255694, 2.609749687899, ZrO + 3 2.736324926432, 2.815149626996, 2.884125036914, 3.051549931146, ZrO + 4 3.174150016198, 3.300250147205, 3.410399916723, 3.515350271721, ZrO + 5 3.729274673357, 3.822925146978, 3.918574793046, 4.076850195453, ZrO + 6 4.202550334914, 4.482950013017, 4.588674867519, 4.699824851988, ZrO + 7 4.803074897604, 4.904999731278, 5.119175024529, 5.241650124386, ZrO + 8 5.370549994880, 5.627799633246, 5.882474710127, 6.000000000000, ZrO + 9 15*0.0D+00/ ZrO + DATA Q_ZrO/ 070820 + 1 1.22604009D+00, 1.34795383D+00, 1.53690569D+00, 2.12717860D+00, ZrO + 2 2.33841030D+00, 2.52770689D+00, 2.68272045D+00, 2.87007714D+00, ZrO + 3 3.06772635D+00, 3.21579005D+00, 3.35987619D+00, 3.74737338D+00, ZrO + 4 4.04580398D+00, 4.35373246D+00, 4.62103579D+00, 4.87537386D+00, ZrO + 5 5.40850468D+00, 5.65674665D+00, 5.92315388D+00, 6.39034987D+00, ZrO + 6 6.77768738D+00, 7.63054385D+00, 7.91957237D+00, 8.19259620D+00, ZrO + 7 8.41696460D+00, 8.61295775D+00, 8.95917507D+00, 9.12885937D+00, ZrO + 8 9.29349592D+00, 9.59687308D+00, 9.87899171D+00, 1.00053875D+01, ZrO + 9 15*0.0D+00, 7.885 / ZrO + DATA TQ_NbO/ 070820 + 1 1.000000000000, 1.116524811664, 1.295350100229, 1.956624949588, NbO + 2 2.263950113417, 2.443824876086, 2.722174914428, 2.899899623623, NbO + 3 3.084200180300, 3.301599921149, 3.486149894708, 3.636299994888, NbO + 4 3.798174802593, 3.946775056276, 4.090775029021, 4.212774681484, NbO + 5 4.500724887478, 4.664150098845, 4.830124972281, 4.987800133621, NbO + 6 5.130200092495, 5.272799977344, 5.416224756787, 5.660174887688, NbO + 7 5.904474822908, 6.000000000000, 21*0.0D+00/ NbO + DATA Q_NbO/ 070820 + 1 1.81854594D+00, 1.93295230D+00, 2.10945903D+00, 2.76722397D+00, NbO + 2 3.07431224D+00, 3.25660861D+00, 3.56341833D+00, 3.79120886D+00, NbO + 3 4.05924830D+00, 4.41308285D+00, 4.73972127D+00, 5.02288379D+00, NbO + 4 5.35440129D+00, 5.69524699D+00, 6.06319147D+00, 6.39800093D+00, NbO + 5 7.20266672D+00, 7.61608629D+00, 7.97741156D+00, 8.26548398D+00, NbO + 6 8.48748057D+00, 8.68339156D+00, 8.86272996D+00, 9.14471825D+00, NbO + 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00, 7.476 / NbO + DATA TQ_InO/ 070820 + 1 1.000000000000, 1.118999862801, 1.310899968895, 1.881275162646, InO + 2 2.027875097271, 2.181700021223, 2.318674919861, 2.539150105126, InO + 3 2.686025241491, 2.836774738196, 3.390100340117, 3.627724621950, InO + 4 3.851475120853, 3.963474822344, 4.070074728295, 4.240449888664, InO + 5 4.377749639875, 4.537300343164, 4.686850122042, 5.006274897917, InO + 6 5.315074588878, 5.594075061260, 5.839925120518, 5.937350019404, InO + 7 6.000000000000, 22*0.0D+00/ InO + DATA Q_InO/ 070820 + 1 1.51657272D+00, 1.63340801D+00, 1.82285823D+00, 2.39001497D+00, InO + 2 2.53631193D+00, 2.69045247D+00, 2.83025800D+00, 3.07190404D+00, InO + 3 3.25329239D+00, 3.46073048D+00, 4.38310858D+00, 4.83259042D+00, InO + 4 5.28413793D+00, 5.52678753D+00, 5.76919187D+00, 6.16732533D+00, InO + 5 6.47916014D+00, 6.81354226D+00, 7.09393419D+00, 7.59779046D+00, InO + 6 8.00006714D+00, 8.32330803D+00, 8.59070532D+00, 8.69385203D+00, InO + 7 8.75956438D+00, 22*0.0D+00, 3.536 / InO + DATA TQ_SnO/ 070820 + 1 1.000000000000, 1.140924893645, 1.365224787607, 1.947000223017, SnO + 2 2.119949889450, 2.275374705483, 2.523624847403, 2.675550092205, SnO + 3 2.867575276120, 3.042974664916, 3.296924756699, 3.525424701948, SnO + 4 3.629775072579, 3.733899847429, 3.821850080063, 3.942075045418, SnO + 5 4.027175085253, 4.115824947220, 4.250924852798, 4.320349778475, SnO + 6 4.397475033109, 4.482275041594, 4.569349795558, 4.748425262609, SnO + 7 4.875224966635, 5.030149775230, 5.172274706810, 5.318849885416, SnO + 8 5.590500065716, 5.822975137035, 5.931550047183, 6.000000000000, SnO + 9 15*0.0D+00/ SnO + DATA Q_SnO/ 070820 + 1 1.29962482D+00, 1.43850161D+00, 1.66065522D+00, 2.24016151D+00, SnO + 2 2.41295663D+00, 2.56914445D+00, 2.83020426D+00, 3.00800775D+00, SnO + 3 3.26267213D+00, 3.52599349D+00, 3.95220733D+00, 4.37153161D+00, SnO + 4 4.57284716D+00, 4.78146245D+00, 4.96762957D+00, 5.24941039D+00, SnO + 5 5.47719210D+00, 5.74128591D+00, 6.17457760D+00, 6.39692922D+00, SnO + 6 6.63414212D+00, 6.87765679D+00, 7.10625886D+00, 7.51030402D+00, SnO + 7 7.75099853D+00, 8.00719768D+00, 8.21578360D+00, 8.41237472D+00, SnO + 8 8.74414910D+00, 9.00683297D+00, 9.12514866D+00, 9.19866560D+00, SnO + 9 15*0.0D+00, 5.416 / SnO + DATA TQ_SbO/ 070820 + 1 1.000000000000, 1.056024849923, 1.143374944274, 1.371299919764, SbO + 2 1.961750088945, 2.194399811038, 2.394450335718, 2.673399842886, SbO + 3 2.831575264522, 2.961749750815, 3.070149725981, 3.175975024655, SbO + 4 3.315124609031, 3.491400071414, 3.591324937677, 3.689774637038, SbO + 5 3.903574969549, 3.993775096362, 4.087649654678, 4.223600074823, SbO + 6 4.296124875182, 4.370825051516, 4.460324995180, 4.544424966352, SbO + 7 4.695624825689, 5.004975095016, 5.155224792661, 5.306075126996, SbO + 8 5.586799738107, 5.818349985407, 5.930225262800, 6.000000000000, SbO + 9 15*0.0D+00/ SbO + DATA Q_SbO/ 070820 + 1 1.62006018D+00, 1.67252941D+00, 1.75516730D+00, 1.97443737D+00, SbO + 2 2.55560736D+00, 2.78725380D+00, 2.99051563D+00, 3.30449315D+00, SbO + 3 3.51427715D+00, 3.71114132D+00, 3.89389151D+00, 4.08843055D+00, SbO + 4 4.36450203D+00, 4.73650674D+00, 4.95434724D+00, 5.17377469D+00, SbO + 5 5.68799407D+00, 5.93434965D+00, 6.21198492D+00, 6.63473218D+00, SbO + 6 6.85860712D+00, 7.08101615D+00, 7.33146369D+00, 7.54805091D+00, SbO + 7 7.89046471D+00, 8.43789652D+00, 8.65495213D+00, 8.85402743D+00, SbO + 8 9.19280154D+00, 9.45272629D+00, 9.57415098D+00, 9.64883755D+00, SbO + 9 15*0.0D+00, 4.445 / SbO + DATA TQ_TeO/ 070820 + 1 1.000000000000, 1.110450151481, 1.288349921747, 1.863600004460, TeO + 2 2.001474753319, 2.145800309858, 2.313199888697, 2.485049684436, TeO + 3 2.606974970463, 2.724625287302, 3.057074950915, 3.219325112152, TeO + 4 3.385650110185, 3.537775323636, 3.667049626278, 3.782675237709, TeO + 5 3.909249971656, 4.010700121106, 4.118675093242, 4.263024915017, TeO + 6 4.339925119786, 4.422974754073, 4.555075292901, 4.685975269647, TeO + 7 4.868375168683, 5.056225098373, 5.198725026814, 5.342574740666, TeO + 8 5.607600075460, 5.850300315180, 5.941749950653, 6.000000000000, TeO + 9 15*0.0D+00/ TeO + DATA Q_TeO/ 070820 + 1 1.30014592D+00, 1.40893804D+00, 1.58491918D+00, 2.15744847D+00, TeO + 2 2.29511390D+00, 2.43978233D+00, 2.61204428D+00, 2.80652007D+00, TeO + 3 2.96475176D+00, 3.13675448D+00, 3.70823765D+00, 4.01624810D+00, TeO + 4 4.34305139D+00, 4.64959492D+00, 4.91612798D+00, 5.16155862D+00, TeO + 5 5.44429654D+00, 5.68763275D+00, 5.96480140D+00, 6.35179331D+00, TeO + 6 6.55581439D+00, 6.76762164D+00, 7.07743947D+00, 7.34682698D+00, TeO + 7 7.66375547D+00, 7.93554985D+00, 8.11776741D+00, 8.28928072D+00, TeO + 8 8.58759791D+00, 8.84959402D+00, 8.94642967D+00, 9.00767001D+00, TeO + 9 15*0.0D+00, 3.845 / TeO + DATA TQ_IO/ 070820 + 1 1.000000000000, 1.062875016278, 1.160149845637, 1.437100001014, IO + 2 1.965550153444, 2.127824626307, 2.289300067703, 2.510600142168, IO + 3 2.814724641276, 2.974400255514, 3.115074801571, 3.333375305431, IO + 4 3.490249812887, 3.661725218450, 3.823475053928, 3.928700043019, IO + 5 4.025874815425, 4.176299978844, 4.290924786646, 4.422224698563, IO + 6 4.544575000703, 4.913275249244, 5.073100129949, 5.249600059172, IO + 7 5.529724768748, 5.783525091772, 5.917349561062, 6.000000000000, IO + 8 19*0.0D+00/ IO + DATA Q_IO/ 070820 + 1 1.94207528D+00, 2.00118868D+00, 2.09361067D+00, 2.36143405D+00, IO + 2 2.88277557D+00, 3.04448790D+00, 3.20814461D+00, 3.44878434D+00, IO + 3 3.84713911D+00, 4.10199599D+00, 4.35794899D+00, 4.80550985D+00, IO + 4 5.14986504D+00, 5.53640337D+00, 5.91232953D+00, 6.16646688D+00, IO + 5 6.40750030D+00, 6.78174362D+00, 7.05426019D+00, 7.33995937D+00, IO + 6 7.57614234D+00, 8.14125851D+00, 8.34355007D+00, 8.55227334D+00, IO + 7 8.86518448D+00, 9.13678841D+00, 9.27696363D+00, 9.36274972D+00, IO + 8 19*0.0D+00, 2.436 / IO + DATA TQ_BaO/ 070820 + 1 1.000000000000, 1.134950233312, 1.350049916685, 1.890899884725, BaO + 2 2.054125112524, 2.202875290726, 2.434425285249, 2.586124852295, BaO + 3 2.814874616134, 3.047249700524, 3.242700266415, 3.408075177230, BaO + 4 3.493200200140, 3.569449778786, 3.671699770386, 3.748225291294, BaO + 5 3.813024918065, 3.870850068807, 3.964650086241, 4.040874815926, BaO + 6 4.120675015798, 4.204000092852, 4.303650021283, 4.404399830311, BaO + 7 4.613075107078, 4.767374943997, 4.922899739602, 5.089199982160, BaO + 8 5.244499966417, 5.556575031850, 5.851900063779, 5.941374871477, BaO + 9 6.000000000000, 14*0.0D+00/ BaO + DATA Q_BaO/ 070820 + 1 1.35449403D+00, 1.48771064D+00, 1.70096195D+00, 2.23983938D+00, BaO + 2 2.40295382D+00, 2.55260249D+00, 2.79618146D+00, 2.97298043D+00, BaO + 3 3.27888468D+00, 3.63919274D+00, 3.97438045D+00, 4.27635179D+00, BaO + 4 4.43902499D+00, 4.59240691D+00, 4.82140540D+00, 5.02256502D+00, BaO + 5 5.21850605D+00, 5.41235599D+00, 5.75324519D+00, 6.03951745D+00, BaO + 6 6.33438219D+00, 6.62731649D+00, 6.94976648D+00, 7.24153130D+00, BaO + 7 7.74238236D+00, 8.03975694D+00, 8.29503661D+00, 8.53430693D+00, BaO + 8 8.73681951D+00, 9.10684364D+00, 9.43082403D+00, 9.52594827D+00, BaO + 9 9.58771970D+00, 14*0.0D+00, 5.776 / BaO + DATA TQ_LaO/ 070820 + 1 1.000000000000, 1.196900221673, 1.556324849603, 2.098149989687, LaO + 2 2.228424796292, 2.350725264314, 2.657525259744, 2.881599844319, LaO + 3 3.132274749699, 3.235999867532, 3.334650101436, 3.556200108644, LaO + 4 3.692425116976, 3.831250194112, 4.003574798731, 4.210000041921, LaO + 5 4.322175145457, 4.475400304656, 4.615249827125, 4.765925185033, LaO + 6 4.931650033810, 5.089950147128, 5.232049970031, 5.375074995679, LaO + 7 5.628699827512, 5.857999989548, 5.944624755317, 6.000000000000, LaO + 8 19*0.0D+00/ LaO + DATA Q_LaO/ 070820 + 1 1.60397491D+00, 1.79820314D+00, 2.15502754D+00, 2.69555480D+00, LaO + 2 2.82614469D+00, 2.95040334D+00, 3.29005848D+00, 3.58634465D+00, LaO + 3 3.97308143D+00, 4.14879716D+00, 4.32531880D+00, 4.77171906D+00, LaO + 4 5.09543776D+00, 5.46703839D+00, 5.97210918D+00, 6.61175348D+00, LaO + 5 6.96435574D+00, 7.42987631D+00, 7.81501327D+00, 8.17257951D+00, LaO + 6 8.49862031D+00, 8.75741112D+00, 8.95930940D+00, 9.14391193D+00, LaO + 7 9.44506986D+00, 9.70101599D+00, 9.79505722D+00, 9.85456637D+00, LaO + 8 19*0.0D+00, 8.216 / LaO + DATA TQ_TbO/ 070820 + 1 1.000000000000, 1.132150162992, 1.350699931737, 1.962925108877, TbO + 2 2.116024974963, 2.270475373283, 2.593049858007, 2.721949952390, TbO + 3 2.859049810858, 3.052724825106, 3.292124609370, 3.515400263628, TbO + 4 3.811025242561, 4.084975051258, 4.212749675952, 4.341349925744, TbO + 5 4.555600201533, 4.760275177266, 4.920949910812, 5.072850171506, TbO + 6 5.404099878374, 5.645375387468, 5.826075031483, 5.933800160983, TbO + 7 6.000000000000, 22*0.0D+00/ TbO + DATA Q_TbO/ 070820 + 1 1.30160000D+00, 1.43181548D+00, 1.64821633D+00, 2.25796209D+00, TbO + 2 2.41087243D+00, 2.56585496D+00, 2.90904380D+00, 3.06471024D+00, TbO + 3 3.24696895D+00, 3.53397875D+00, 3.92927013D+00, 4.32721529D+00, TbO + 4 4.88140657D+00, 5.41109710D+00, 5.66106455D+00, 5.91269005D+00, TbO + 5 6.32272115D+00, 6.68723596D+00, 6.94730187D+00, 7.17205216D+00, TbO + 6 7.60512496D+00, 7.88698899D+00, 8.08677222D+00, 8.20271504D+00, TbO + 7 8.27306291D+00, 22*0.0D+00, 7.139 / TbO + DATA TQ_LuO/ 070820 + 1 1.000000000000, 1.107425059416, 1.275200087762, 1.854474990562, LuO + 2 2.203550172218, 2.378649831820, 2.651699980281, 2.834700073917, LuO + 3 3.029424841272, 3.271200261443, 3.474425256861, 3.579200062902, LuO + 4 3.675425114734, 3.814524666673, 3.900924814147, 3.993875079077, LuO + 5 4.087024702870, 4.229024694850, 4.302749833245, 4.378674838146, LuO + 6 4.477749925220, 4.572125137831, 4.746700243620, 5.045874926332, LuO + 7 5.188974762233, 5.341699858211, 5.611124900561, 5.863575006577, LuO + 8 5.946324976147, 6.000000000000, 17*0.0D+00/ LuO + DATA Q_LuO/ 070820 + 1 1.59752120D+00, 1.70331396D+00, 1.86923009D+00, 2.44565699D+00, LuO + 2 2.79449814D+00, 2.97216325D+00, 3.27339953D+00, 3.50829339D+00, LuO + 3 3.79326105D+00, 4.19174028D+00, 4.55682694D+00, 4.75438511D+00, LuO + 4 4.94299572D+00, 5.23722982D+00, 5.44119345D+00, 5.68440515D+00, LuO + 5 5.95163939D+00, 6.38403203D+00, 6.60813228D+00, 6.83143477D+00, LuO + 6 7.10538256D+00, 7.34429661D+00, 7.72712982D+00, 8.23397836D+00, LuO + 7 8.43168951D+00, 8.62438047D+00, 8.93756728D+00, 9.21370588D+00, LuO + 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00, 6.880 / LuO + DATA TQ_HfO/ 070820 + 1 1.000000000000, 1.143824955553, 1.371799934722, 1.985450141604, HfO + 2 2.175350121121, 2.342624752149, 2.605599675276, 2.761449980689, HfO + 3 2.987800131358, 3.200124826127, 3.384600139262, 3.549650121982, HfO + 4 3.677799817664, 3.811525162388, 3.872975330036, 3.936850126895, HfO + 5 4.027850094284, 4.117425274775, 4.281950161979, 4.443849876051, HfO + 6 4.529199865836, 4.616925182783, 4.711124859459, 4.806874989492, HfO + 7 5.078400187581, 5.226550130125, 5.382874776799, 5.620449989038, HfO + 8 5.871075113234, 5.948800013936, 6.000000000000, 16*0.0D+00/ HfO + DATA Q_HfO/ 070820 + 1 1.26384594D+00, 1.40540283D+00, 1.63102646D+00, 2.24216487D+00, HfO + 2 2.43186279D+00, 2.59977746D+00, 2.87603979D+00, 3.05902642D+00, HfO + 3 3.36421014D+00, 3.69353182D+00, 4.00803076D+00, 4.30841234D+00, HfO + 4 4.55799433D+00, 4.84972800D+00, 5.00127966D+00, 5.17336725D+00, HfO + 5 5.44431537D+00, 5.73577448D+00, 6.30493769D+00, 6.85717575D+00, HfO + 6 7.12732419D+00, 7.38305615D+00, 7.63042527D+00, 7.85311623D+00, HfO + 7 8.35195816D+00, 8.56575829D+00, 8.76615061D+00, 9.04434676D+00, HfO + 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00, HfO + 9 8.244 / HfO + DATA TQ_TaO/ 070820 + 1 1.000000000000, 1.062800014861, 1.160724861385, 1.414799946188, TaO + 2 1.708374998990, 2.150999838896, 2.275624759458, 2.402400122827, TaO + 3 2.599375243527, 2.757649715029, 3.132174765997, 3.459400139347, TaO + 4 3.702675304895, 3.789525056993, 3.889825317662, 4.010200205095, TaO + 5 4.144325308333, 4.427674808290, 4.601250180046, 4.788150273476, TaO + 6 4.985124667081, 5.198974984351, 5.409749883318, 5.639525248053, TaO + 7 5.873700203069, 6.000000000000, 21*0.0D+00/ TaO + DATA Q_TaO/ 070820 + 1 1.89756398D+00, 1.95272007D+00, 2.04067420D+00, 2.27715073D+00, TaO + 2 2.55977540D+00, 2.99519858D+00, 3.11900286D+00, 3.24616869D+00, TaO + 3 3.45209206D+00, 3.63404378D+00, 4.16529482D+00, 4.77986290D+00, TaO + 4 5.33600654D+00, 5.56115317D+00, 5.84113545D+00, 6.20286806D+00, TaO + 5 6.62881452D+00, 7.53605766D+00, 8.04112669D+00, 8.50360310D+00, TaO + 6 8.89352503D+00, 9.22638099D+00, 9.49863233D+00, 9.76567253D+00, TaO + 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00, 8.642 / TaO + DATA TQ_WO/ 070820 + 1 1.000000000000, 1.130825137554, 1.340000164213, 1.987350171967, WO + 2 2.159824888899, 2.341749857247, 2.491925188788, 2.725700248716, WO + 3 2.881699828014, 3.043499775500, 3.346824981165, 3.534549933619, WO + 4 3.648224901676, 3.750974827457, 3.996925296752, 4.114299897378, WO + 5 4.222924929966, 4.390100340460, 4.526724993203, 4.692175055144, WO + 6 4.848550061881, 5.017224956454, 5.367525288744, 5.605549676005, WO + 7 5.807824962897, 5.926949863040, 6.000000000000, 20*0.0D+00/ WO + DATA Q_WO/ 070820 + 1 1.24511493D+00, 1.37374938D+00, 1.58054495D+00, 2.22491927D+00, WO + 2 2.39712262D+00, 2.57927384D+00, 2.73219945D+00, 2.98843946D+00, WO + 3 3.18243095D+00, 3.40778781D+00, 3.89129480D+00, 4.22159117D+00, WO + 4 4.43052319D+00, 4.62528296D+00, 5.12483445D+00, 5.38617760D+00, WO + 5 5.64084951D+00, 6.04404450D+00, 6.36706554D+00, 6.73168242D+00, WO + 6 7.04094292D+00, 7.33597354D+00, 7.84803824D+00, 8.14465862D+00, WO + 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00, WO + 8 7.406 / WO + DATA TQ_PtO/ 070820 + 1 1.000000000000, 1.120149885794, 1.312599991451, 1.895974998935, PtO + 2 2.073300091809, 2.243550123807, 2.397550022419, 2.633374894933, PtO + 3 2.797149716392, 2.963999949503, 3.232200000543, 3.437999922602, PtO + 4 3.545874926464, 3.647050092983, 3.858274949914, 3.958700268630, PtO + 5 4.062874950219, 4.202300300192, 4.279024903414, 4.358099961958, PtO + 6 4.446725052741, 4.530699884684, 4.687674982974, 5.016650054670, PtO + 7 5.163450213391, 5.318199990230, 5.592724768892, 5.826625144858, PtO + 8 5.933475093885, 6.000000000000, 17*0.0D+00/ PtO + DATA Q_PtO/ 070820 + 1 1.26924335D+00, 1.38747399D+00, 1.57777526D+00, 2.15836720D+00, PtO + 2 2.33542056D+00, 2.50594762D+00, 2.66292638D+00, 2.92248616D+00, PtO + 3 3.12827057D+00, 3.36451217D+00, 3.79690598D+00, 4.16490045D+00, PtO + 4 4.36872970D+00, 4.56778428D+00, 5.02512362D+00, 5.27387005D+00, PtO + 5 5.55478790D+00, 5.95047369D+00, 6.16687809D+00, 6.38204061D+00, PtO + 6 6.60880559D+00, 6.80668651D+00, 7.12954362D+00, 7.64293619D+00, PtO + 7 7.82844636D+00, 8.01039644D+00, 8.31607621D+00, 8.56710622D+00, PtO + 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00, 4.004 / PtO + DATA TQ_PbO/ 070820 + 1 1.000000000000, 1.138274831737, 1.359375126565, 1.906274997287, PbO + 2 2.076500131521, 2.230349624067, 2.467224762110, 2.622425399149, PbO + 3 2.856824936176, 3.084400149204, 3.251774706536, 3.425400137124, PbO + 4 3.509750171445, 3.583900231861, 3.682849953114, 3.763575027237, PbO + 5 3.832225402671, 3.892474937577, 3.991150025182, 4.069099852720, PbO + 6 4.147999950325, 4.224275219680, 4.329125068818, 4.425350123990, PbO + 7 4.643650159001, 4.787575367434, 4.946024924244, 5.104224664297, PbO + 8 5.256849813630, 5.555975136271, 5.820149736006, 5.929900278327, PbO + 9 6.000000000000, 14*0.0D+00/ PbO + DATA Q_PbO/ 070820 + 1 1.36219870D+00, 1.49873454D+00, 1.71799321D+00, 2.26297802D+00, PbO + 2 2.43308008D+00, 2.58780193D+00, 2.83703708D+00, 3.01851343D+00, PbO + 3 3.33427730D+00, 3.68982423D+00, 3.97734774D+00, 4.29523083D+00, PbO + 4 4.45827159D+00, 4.60997943D+00, 4.83473768D+00, 5.04768933D+00, PbO + 5 5.25453319D+00, 5.45446405D+00, 5.80727593D+00, 6.09406501D+00, PbO + 6 6.37931672D+00, 6.64284993D+00, 6.97821332D+00, 7.25581840D+00, PbO + 7 7.78485615D+00, 8.07027998D+00, 8.34148758D+00, 8.57969312D+00, PbO + 8 8.78789197D+00, 9.15628699D+00, 9.45462661D+00, 9.57385080D+00, PbO + 9 9.64893222D+00, 14*0.0D+00, 3.826 / PbO + DATA TQ_BiO/ 070820 + 1 1.000000000000, 1.118849860030, 1.307624901088, 1.877000035506, BiO + 2 2.045924922578, 2.203150242445, 2.453050237363, 2.605199589404, BiO + 3 2.778275013013, 2.952575338811, 3.145725345180, 3.331900318069, BiO + 4 3.574074958835, 3.745499985786, 3.877399590702, 3.994774923513, BiO + 5 4.163200260494, 4.300025206030, 4.387349829365, 4.474150191862, BiO + 6 4.639575248903, 4.804775263918, 4.957750430783, 5.115024777063, BiO + 7 5.271750151709, 5.566449891760, 5.803224924588, 5.924775137566, BiO + 8 6.000000000000, 18*0.0D+00/ BiO + DATA Q_BiO/ 070820 + 1 1.98870279D+00, 2.10158227D+00, 2.28365833D+00, 2.84408386D+00, BiO + 2 3.01204685D+00, 3.16951614D+00, 3.43189426D+00, 3.61001993D+00, BiO + 3 3.83828339D+00, 4.09743213D+00, 4.41567718D+00, 4.75055747D+00, BiO + 4 5.24060168D+00, 5.64550824D+00, 5.99765642D+00, 6.33737423D+00, BiO + 5 6.84350731D+00, 7.23963506D+00, 7.47393927D+00, 7.68887645D+00, BiO + 6 8.04756867D+00, 8.34725527D+00, 8.58593667D+00, 8.80491104D+00, BiO + 7 9.00543521D+00, 9.35282216D+00, 9.61433212D+00, 9.74460092D+00, BiO + 8 9.82420330D+00, 18*0.0D+00, 3.446 / BiO + DATA TQ_ThO/ 070820 + 1 1.000000000000, 1.198300098677, 1.529675222639, 1.910549850816, ThO + 2 2.162250340757, 2.275974835023, 2.384350086948, 2.642174985273, ThO + 3 2.815474695924, 2.996675250340, 3.101200172591, 3.210075010453, ThO + 4 3.370500000753, 3.496000101496, 3.592349765896, 3.687749963393, ThO + 5 3.779174883135, 3.893475140528, 3.990874965790, 4.087949719828, ThO + 6 4.214450052092, 4.313174880618, 4.544750040778, 4.637574830065, ThO + 7 4.737200129720, 4.837349637470, 4.934975426899, 5.162750328970, ThO + 8 5.369924884736, 5.590500065716, 5.861750030580, 5.944699742834, ThO + 9 6.000000000000, 14*0.0D+00/ ThO + DATA Q_ThO/ 070820 + 1 1.32781665D+00, 1.52358111D+00, 1.85263305D+00, 2.23236209D+00, ThO + 2 2.48381717D+00, 2.59790216D+00, 2.70796232D+00, 2.98780240D+00, ThO + 3 3.20342672D+00, 3.45966438D+00, 3.62265522D+00, 3.80622210D+00, ThO + 4 4.11133606D+00, 4.39110252D+00, 4.63950157D+00, 4.91912704D+00, ThO + 5 5.21663519D+00, 5.61587120D+00, 5.96503239D+00, 6.31092485D+00, ThO + 6 6.75190293D+00, 7.08696067D+00, 7.82140718D+00, 8.08227829D+00, ThO + 7 8.33494033D+00, 8.56026916D+00, 8.75445795D+00, 9.13020903D+00, ThO + 8 9.41087587D+00, 9.67758067D+00, 9.98348754D+00, 1.00740134D+01, ThO + 9 1.01337572D+01, 14*0.0D+00, 9.035 / ThO + DATA TQ_BOp/ 070820 + 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BO+ + 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BO+ + 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BO+ + 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BO+ + 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BO+ + 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BO+ + 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BO+ + 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BO+ + DATA Q_BOp/ 070820 + 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BO+ + 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BO+ + 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BO+ + 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BO+ + 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BO+ + 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BO+ + 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BO+ + 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00, 3.326 / BO+ + DATA TQ_SiOp/ 070820 + 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiO+ + 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiO+ + 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiO+ + 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiO+ + 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiO+ + 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiO+ + 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiO+ + 8 6.000000000000, 18*0.0D+00/ SiO+ + DATA Q_SiOp/ 070820 + 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiO+ + 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiO+ + 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiO+ + 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiO+ + 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiO+ + 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiO+ + 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiO+ + 8 8.24246064D+00, 18*0.0D+00, 4.896 / SiO+ + DATA TQ_POp/ 070820 + 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, PO+ + 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, PO+ + 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, PO+ + 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, PO+ + 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, PO+ + 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, PO+ + 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ PO+ + DATA Q_POp/ 070820 + 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, PO+ + 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, PO+ + 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, PO+ + 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, PO+ + 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, PO+ + 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, PO+ + 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00, PO+ + 8 8.226 / PO+ + DATA TQ_SOp/ 070820 + 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SO+ + 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SO+ + 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SO+ + 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SO+ + 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SO+ + 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SO+ + 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SO+ + 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SO+ + 9 15*0.0D+00/ SO+ + DATA Q_SOp/ 070820 + 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SO+ + 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SO+ + 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SO+ + 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SO+ + 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SO+ + 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SO+ + 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SO+ + 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SO+ + 9 15*0.0D+00, 5.380 / SO+ + DATA TQ_AsOp/ 070820 + 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsO+ + 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsO+ + 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsO+ + 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsO+ + 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsO+ + 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsO+ + 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsO+ + 8 6.000000000000, 18*0.0D+00/ AsO+ + DATA Q_AsOp/ 070820 + 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsO+ + 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsO+ + 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsO+ + 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsO+ + 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsO+ + 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsO+ + 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsO+ + 8 8.58736630D+00, 18*0.0D+00, 5.077 / AsO+ + DATA TQ_TaOp/ 070820 + 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaO+ + 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaO+ + 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaO+ + 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaO+ + 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaO+ + 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaO+ + 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaO+ + 8 6.000000000000, 18*0.0D+00/ TaO+ + DATA Q_TaOp/ 070820 + 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaO+ + 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaO+ + 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaO+ + 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaO+ + 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaO+ + 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaO+ + 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaO+ + 8 8.72715684D+00, 18*0.0D+00, 7.834 / TaO+ + DATA TQ_FeOm/ 070820 + 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeO- + 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeO- + 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeO- + 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeO- + 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeO- + 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeO- + 7 6.000000000000, 22*0.0D+00/ FeO- + DATA Q_FeOm/ 070820 + 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeO- + 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeO- + 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeO- + 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeO- + 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeO- + 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeO- + 7 8.20747094D+00, 22*0.0D+00, 4.039 / FeO- + DATA TQ_LiF/ 070820 + 1 1.000000000000, 1.061049976281, 1.156175009025, 1.410874868728, LiF + 2 1.722899860933, 2.061325194915, 2.208425312066, 2.348625085395, LiF + 3 2.690299648411, 2.861750015726, 3.021625196109, 3.185250389619, LiF + 4 3.358024999702, 3.520150432115, 3.692850072938, 3.770925301238, LiF + 5 3.849350234049, 3.953775128815, 4.065249622199, 4.178675025452, LiF + 6 4.286400139518, 4.436300206538, 4.615249827125, 4.853049868189, LiF + 7 4.946049929511, 5.039100121989, 5.217674774343, 5.276074860544, LiF + 8 5.333750244446, 5.518100062107, 5.594350120816, 5.678149906023, LiF + 9 5.783050169451, 5.877974688651, 5.952650309830, 5.981499863086, LiF + A 6.000000000000, 10*0.0D+00/ LiF + DATA Q_LiF/ 070820 + 1 7.44524637D-01, 8.01886979D-01, 8.92219968D-01, 1.13829124D+00, LiF + 2 1.44487047D+00, 1.78069833D+00, 1.92743627D+00, 2.06862745D+00, LiF + 3 2.44243643D+00, 2.66427914D+00, 2.89748433D+00, 3.16141144D+00, LiF + 4 3.46580915D+00, 3.77563979D+00, 4.13757929D+00, 4.31442061D+00, LiF + 5 4.49922109D+00, 4.74990389D+00, 5.01099650D+00, 5.25789649D+00, LiF + 6 5.46960548D+00, 5.72761723D+00, 5.99074274D+00, 6.29360861D+00, LiF + 7 6.40465403D+00, 6.51663998D+00, 6.76803349D+00, 6.87243476D+00, LiF + 8 6.98883819D+00, 7.41962788D+00, 7.60321534D+00, 7.79724435D+00, LiF + 9 8.02347384D+00, 8.21097711D+00, 8.34758344D+00, 8.39798535D+00, LiF + A 8.42965088D+00, 10*0.0D+00, 5.936 / LiF + DATA TQ_BeF/ 070820 + 1 1.000000000000, 1.070675198971, 1.180024836368, 1.483100100255, BeF + 2 2.053549990088, 2.237800131862, 2.408975020582, 2.563524835242, BeF + 3 2.797924752694, 2.958700256719, 3.119075026216, 3.364549828708, BeF + 4 3.584350155138, 3.683850176838, 3.779849767898, 3.965575060716, BeF + 5 4.063299873955, 4.163425223341, 4.310500322041, 4.387674843119, BeF + 6 4.471325051163, 4.626349770918, 4.782025155272, 5.042724603537, BeF + 7 5.182399907709, 5.329899941479, 5.518750196675, 5.738749981340, BeF + 8 5.896825155262, 6.000000000000, 17*0.0D+00/ BeF + DATA Q_BeF/ 070820 + 1 1.00382136D+00, 1.06980475D+00, 1.17326382D+00, 1.46606754D+00, BeF + 2 2.02927373D+00, 2.21273339D+00, 2.38394777D+00, 2.54146698D+00, BeF + 3 2.79980698D+00, 3.00215549D+00, 3.22932924D+00, 3.62415382D+00, BeF + 4 4.01947278D+00, 4.21040366D+00, 4.40260007D+00, 4.80725416D+00, BeF + 5 5.04566961D+00, 5.30961595D+00, 5.71685058D+00, 5.92856623D+00, BeF + 6 6.14917484D+00, 6.52234559D+00, 6.84624223D+00, 7.29462910D+00, BeF + 7 7.50067811D+00, 7.70079576D+00, 7.93793290D+00, 8.19516213D+00, BeF + 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00, 5.889 / BeF + DATA TQ_BF/ 070820 + 1 1.000000000000, 1.049875173386, 1.128075067231, 1.326124845210, BF + 2 1.644799983011, 1.977649948909, 2.215800018977, 2.436825093627, BF + 3 2.576750194927, 2.768100050127, 2.931450064444, 3.058300059015, BF + 4 3.180175260307, 3.409499920036, 3.571525017332, 3.734024825780, BF + 5 3.843875024269, 3.958275341172, 4.018350122445, 4.079799968199, BF + 6 4.150649760018, 4.214450052092, 4.383674946326, 4.461349821919, BF + 7 4.538900160257, 4.645250401842, 4.744524958365, 4.939699622977, BF + 8 5.096025097068, 5.288000301651, 5.447225179870, 5.622275376470, BF + 9 5.812749955138, 5.924475074362, 5.970575168592, 6.000000000000, BF + A 11*0.0D+00/ BF + DATA Q_BF/ 070820 + 1 6.95485243D-01, 7.41906345D-01, 8.15440380D-01, 1.00486637D+00, BF + 2 1.31584527D+00, 1.64498127D+00, 1.88187764D+00, 2.10267021D+00, BF + 3 2.24447967D+00, 2.44888021D+00, 2.64300887D+00, 2.81091610D+00, BF + 4 2.98740266D+00, 3.35747767D+00, 3.64547291D+00, 3.95562559D+00, BF + 5 4.18249746D+00, 4.44649454D+00, 4.60238956D+00, 4.77709038D+00, BF + 6 4.99835897D+00, 5.21393583D+00, 5.82789379D+00, 6.11155638D+00, BF + 7 6.38635578D+00, 6.74244374D+00, 7.04894968D+00, 7.57389862D+00, BF + 8 7.92420137D+00, 8.28476450D+00, 8.54072101D+00, 8.79092485D+00, BF + 9 9.03754308D+00, 9.17328432D+00, 9.22778413D+00, 9.26216425D+00, BF + A 11*0.0D+00, 7.535 / BF + DATA TQ_NaF/ 070820 + 1 1.000000000000, 1.113250072460, 1.300425103582, 1.809674938805, NaF + 2 1.952299845213, 2.099175211839, 2.392824996555, 2.513324979537, NaF + 3 2.644225301675, 2.822925143053, 3.170649969216, 3.353874727048, NaF + 4 3.545724950693, 3.688724806259, 3.823575037010, 3.924225025104, NaF + 5 4.026775002229, 4.162425360177, 4.287075282225, 4.404674781822, NaF + 6 4.762174853140, 4.959425144881, 5.157175191299, 5.645750323601, NaF + 7 5.858999819400, 6.000000000000, 21*0.0D+00/ NaF + DATA Q_NaF/ 070820 + 1 1.21300030D+00, 1.32417567D+00, 1.50892805D+00, 2.01521303D+00, NaF + 2 2.15762538D+00, 2.30528859D+00, 2.61874386D+00, 2.76371920D+00, NaF + 3 2.93664992D+00, 3.19984740D+00, 3.79087602D+00, 4.13656564D+00, NaF + 4 4.52202669D+00, 4.82710599D+00, 5.12981901D+00, 5.36198138D+00, NaF + 5 5.59662123D+00, 5.88977190D+00, 6.13148161D+00, 6.33269891D+00, NaF + 6 6.82067264D+00, 7.04672782D+00, 7.26265937D+00, 7.77795148D+00, NaF + 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00, 4.895 / NaF + DATA TQ_MgF/ 070820 + 1 1.000000000000, 1.127500050957, 1.328474893865, 1.878125069292, MgF + 2 2.055500218486, 2.212224652508, 2.465500057856, 2.616800146393, MgF + 3 2.810575322916, 2.984924666819, 3.201925228143, 3.402350133060, MgF + 4 3.570674832958, 3.730524669818, 3.819524764051, 3.905949938885, MgF + 5 4.101125202362, 4.310900256514, 4.607425075562, 4.718724983261, MgF + 6 4.835949880482, 4.990799941307, 5.157075170856, 5.399949625786, MgF + 7 5.639325203675, 5.809525331509, 5.928399962022, 6.000000000000, MgF + 8 19*0.0D+00/ MgF + DATA Q_MgF/ 070820 + 1 1.44047491D+00, 1.56523227D+00, 1.76324374D+00, 2.30939384D+00, MgF + 2 2.48644399D+00, 2.64383742D+00, 2.91030588D+00, 3.08786042D+00, MgF + 3 3.34601003D+00, 3.60943150D+00, 3.97401437D+00, 4.34127064D+00, MgF + 4 4.67111095D+00, 5.00734777D+00, 5.20775804D+00, 5.41267103D+00, MgF + 5 5.90681607D+00, 6.46473743D+00, 7.24387809D+00, 7.50874904D+00, MgF + 6 7.76287782D+00, 8.05986980D+00, 8.33682959D+00, 8.68479250D+00, MgF + 7 8.98562402D+00, 9.18376949D+00, 9.31688522D+00, 9.39544682D+00, MgF + 8 19*0.0D+00, 4.747 / MgF + DATA TQ_AlF/ 070820 + 1 1.000000000000, 1.134925232663, 1.347549860331, 1.940300049852, AlF + 2 2.117650265598, 2.274099771065, 2.516400110785, 2.678124903814, AlF + 3 2.923424855920, 3.163300239341, 3.376649731535, 3.590700042421, AlF + 4 3.677624779515, 3.762799861754, 3.890000356544, 4.005175071796, AlF + 5 4.109549729909, 4.207350427725, 4.361700013067, 4.438699801228, AlF + 6 4.518450129575, 4.610224711191, 4.696575023144, 4.863000116133, AlF + 7 5.099500265135, 5.236825042908, 5.381524862201, 5.577375318740, AlF + 8 5.780499822061, 5.911400149257, 6.000000000000, 16*0.0D+00/ AlF + DATA Q_AlF/ 070820 + 1 1.11316294D+00, 1.24502229D+00, 1.45440428D+00, 2.04345392D+00, AlF + 2 2.22052759D+00, 2.37777595D+00, 2.63292914D+00, 2.82315613D+00, AlF + 3 3.15801928D+00, 3.53988684D+00, 3.91708345D+00, 4.32515216D+00, AlF + 4 4.49978978D+00, 4.67820379D+00, 4.96720397D+00, 5.26578770D+00, AlF + 5 5.57373390D+00, 5.89094068D+00, 6.42056871D+00, 6.68348951D+00, AlF + 6 6.94625197D+00, 7.23068848D+00, 7.47742432D+00, 7.89342638D+00, AlF + 7 8.36727965D+00, 8.59561517D+00, 8.81072843D+00, 9.07285340D+00, AlF + 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00, AlF + 9 6.941 / AlF + DATA TQ_SiF/ 070820 + 1 1.000000000000, 1.057374893073, 1.146650022172, 1.384925219463, SiF + 2 1.648825061560, 1.943475139267, 2.125274948698, 2.292724586969, SiF + 3 2.545449990269, 2.692500116798, 2.856824936176, 3.020050444449, SiF + 4 3.248200311321, 3.519250296833, 3.633599926062, 3.746900286592, SiF + 5 3.968599957944, 4.067875043486, 4.171599811085, 4.304775256330, SiF + 6 4.380600021566, 4.464925149250, 4.628824878420, 4.796199879052, SiF + 7 5.043524768389, 5.186725134115, 5.333675256387, 5.537600360516, SiF + 8 5.750499904686, 5.901024851875, 6.000000000000, 16*0.0D+00/ SiF + DATA Q_SiF/ 070820 + 1 1.72934522D+00, 1.78086806D+00, 1.86242235D+00, 2.08635367D+00, SiF + 2 2.34129955D+00, 2.63071952D+00, 2.81077918D+00, 2.97802465D+00, SiF + 3 3.24290915D+00, 3.41462458D+00, 3.62978460D+00, 3.86956211D+00, SiF + 4 4.24414331D+00, 4.73760273D+00, 4.95943474D+00, 5.18806512D+00, SiF + 5 5.67617824D+00, 5.92240534D+00, 6.20018678D+00, 6.57490068D+00, SiF + 6 6.78787033D+00, 7.01736516D+00, 7.42735427D+00, 7.78947445D+00, SiF + 7 8.23397280D+00, 8.45488567D+00, 8.66197261D+00, 8.92520996D+00, SiF + 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00, SiF + 9 5.924 / SiF + DATA TQ_PF/ 070820 + 1 1.000000000000, 1.128725085628, 1.340800175673, 1.936374986194, PF + 2 2.114274880997, 2.279574815438, 2.544474952420, 2.696850094284, PF + 3 2.869824920612, 3.035900031060, 3.254675034949, 3.508374886750, PF + 4 3.730199600692, 3.902550137140, 4.008149836576, 4.114449871866, PF + 5 4.267499938683, 4.343975056681, 4.427424782932, 4.585824886772, PF + 6 4.748825196491, 5.038450230443, 5.181600043234, 5.336174850807, PF + 7 5.604549632015, 5.850750244473, 5.941349866199, 6.000000000000, PF + 8 19*0.0D+00/ PF + DATA Q_PF/ 070820 + 1 1.57928501D+00, 1.70497972D+00, 1.91366658D+00, 2.50523268D+00, PF + 2 2.68271590D+00, 2.84846732D+00, 3.12658178D+00, 3.30536564D+00, PF + 3 3.53386010D+00, 3.78024369D+00, 4.14159528D+00, 4.61140504D+00, PF + 4 5.07450330D+00, 5.47619439D+00, 5.74764780D+00, 6.04273923D+00, PF + 5 6.48932284D+00, 6.70990554D+00, 6.94087508D+00, 7.33995127D+00, PF + 6 7.69323756D+00, 8.20100872D+00, 8.41055419D+00, 8.61638217D+00, PF + 7 8.94087739D+00, 9.21641946D+00, 9.31444462D+00, 9.37717829D+00, PF + 8 19*0.0D+00, 4.548 / PF + DATA TQ_SF/ 070820 + 1 1.000000000000, 1.035649844313, 1.091275195274, 1.236525155432, SF + 2 1.635375179340, 1.813000015590, 1.973374877060, 2.103474799297, SF + 3 2.348224997033, 2.568100014079, 2.725625260937, 2.875924848535, SF + 4 3.278250028393, 3.557349913894, 3.797024741321, 3.911150097042, SF + 5 4.028474989950, 4.346525018776, 4.473950150156, 4.608374941786, SF + 6 4.805950148794, 5.025399708833, 5.327325307197, 5.587774681100, SF + 7 5.800150167601, 5.923999974290, 6.000000000000, 20*0.0D+00/ SF + DATA Q_SF/ 070820 + 1 1.74701953D+00, 1.77910566D+00, 1.82971361D+00, 1.96449044D+00, SF + 2 2.34746165D+00, 2.52256888D+00, 2.68658763D+00, 2.82841722D+00, SF + 3 3.12503626D+00, 3.42696373D+00, 3.66584857D+00, 3.91113898D+00, SF + 4 4.63213371D+00, 5.16810804D+00, 5.64521682D+00, 5.87892996D+00, SF + 5 6.12418072D+00, 6.78919709D+00, 7.03751767D+00, 7.28016256D+00, SF + 6 7.60005812D+00, 7.91182320D+00, 8.28861129D+00, 8.58396422D+00, SF + 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00, SF + 8 3.508 / SF + DATA TQ_KF/ 070820 + 1 1.000000000000, 1.102999983412, 1.274050066124, 1.740199785130, KF + 2 1.864749825467, 1.993549858984, 2.308225046151, 2.437874918991, KF + 3 2.571425005820, 3.105399620647, 3.324249925065, 3.510550133593, KF + 4 3.640200296030, 3.756499870225, 3.941975024077, 4.077025233550, KF + 5 4.226575113512, 4.360199695016, 4.720000259172, 4.927349790917, KF + 6 5.131374881869, 5.623025334405, 5.849625286874, 6.000000000000, KF + 7 23*0.0D+00/ KF + DATA Q_KF/ 070820 + 1 1.40261504D+00, 1.50439617D+00, 1.67397545D+00, 2.13823296D+00, KF + 2 2.26268895D+00, 2.39218127D+00, 2.72858435D+00, 2.88635177D+00, KF + 3 3.06549015D+00, 3.94097283D+00, 4.35791255D+00, 4.73878776D+00, KF + 4 5.02343178D+00, 5.29455456D+00, 5.74061823D+00, 6.04918826D+00, KF + 5 6.35302396D+00, 6.58662040D+00, 7.07927299D+00, 7.31530844D+00, KF + 6 7.53621567D+00, 8.05173772D+00, 8.28439501D+00, 8.43757614D+00, KF + 7 23*0.0D+00, 5.017 / KF + DATA TQ_CaF/ 070820 + 1 1.000000000000, 1.128325074307, 1.331674968270, 1.854925002366, CaF + 2 2.008474908449, 2.150074638476, 2.367925224289, 2.512749859787, CaF + 3 2.722274897556, 2.917549558346, 3.153025072541, 3.403250038091, CaF + 4 3.508749964394, 3.608499908773, 3.821299962602, 3.914275087277, CaF + 5 4.008299869180, 4.164974967394, 4.243300191596, 4.328300204712, CaF + 6 4.414275088265, 4.503049701452, 4.680150280765, 4.816299871436, CaF + 7 4.979124687574, 5.127774627470, 5.282225197096, 5.571875087021, CaF + 8 5.822875153191, 5.931125116343, 6.000000000000, 16*0.0D+00/ CaF + DATA Q_CaF/ 070820 + 1 1.62221045D+00, 1.74874185D+00, 1.95015289D+00, 2.47123325D+00, CaF + 2 2.62468951D+00, 2.76730909D+00, 2.99671113D+00, 3.16482687D+00, CaF + 3 3.44151112D+00, 3.73711872D+00, 4.13552672D+00, 4.59886740D+00, CaF + 4 4.80559929D+00, 5.00928757D+00, 5.49480027D+00, 5.74207399D+00, CaF + 5 6.01593493D+00, 6.50126428D+00, 6.74190645D+00, 6.99202242D+00, CaF + 6 7.22886572D+00, 7.45431026D+00, 7.84731436D+00, 8.10507428D+00, CaF + 7 8.37468854D+00, 8.59364377D+00, 8.80132143D+00, 9.15425055D+00, CaF + 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00, CaF + 9 5.434 / CaF + DATA TQ_ScF/ 070820 + 1 1.000000000000, 1.114774813261, 1.295025096278, 1.784949834878, ScF + 2 2.000799866207, 2.189049737634, 2.622575402900, 2.823949979417, ScF + 3 3.050150156462, 3.230224579660, 3.404449834514, 3.519450339475, ScF + 4 3.628274742851, 3.767649948972, 3.871000099838, 3.966749847921, ScF + 5 4.118400139322, 4.192475096201, 4.269625372591, 4.374999986658, ScF + 6 4.475550280484, 4.673399857848, 4.956700303147, 5.118775089501, ScF + 7 5.278574975734, 5.576000030988, 5.852175020569, 5.941324860921, ScF + 8 6.000000000000, 18*0.0D+00/ ScF + DATA Q_ScF/ 070820 + 1 1.25509257D+00, 1.36795665D+00, 1.54606331D+00, 2.03317301D+00, ScF + 2 2.24850844D+00, 2.43695614D+00, 2.90729326D+00, 3.17342615D+00, ScF + 3 3.51793836D+00, 3.82209013D+00, 4.13917334D+00, 4.36534188D+00, ScF + 4 4.60023597D+00, 4.94507441D+00, 5.23842974D+00, 5.53579326D+00, ScF + 5 6.03226397D+00, 6.27284478D+00, 6.51448513D+00, 6.82342325D+00, ScF + 6 7.09218023D+00, 7.54824856D+00, 8.06587919D+00, 8.31154424D+00, ScF + 7 8.52951244D+00, 8.89304161D+00, 9.20132502D+00, 9.29721917D+00, ScF + 8 9.35964076D+00, 18*0.0D+00, 6.156 / ScF + DATA TQ_MnF/ 070820 + 1 1.000000000000, 1.123899986260, 1.320425171020, 1.829524900446, MnF + 2 1.997799951866, 2.150624757645, 2.405624856621, 2.554975291966, MnF + 3 2.703125245215, 2.840850019155, 3.122100334455, 3.413150270046, MnF + 4 3.542799595942, 3.669399938818, 3.920250057074, 4.036725219347, MnF + 5 4.147924962488, 4.325824979712, 4.461399813468, 4.610099683973, MnF + 6 4.750749879375, 5.029374843657, 5.175200138681, 5.338774892224, MnF + 7 5.589875125643, 5.798299822417, 5.923374842616, 6.000000000000, MnF + 8 19*0.0D+00/ MnF + DATA Q_MnF/ 070820 + 1 2.09875364D+00, 2.22060470D+00, 2.41487333D+00, 2.92125505D+00, MnF + 2 3.08919924D+00, 3.24257113D+00, 3.51027690D+00, 3.68473620D+00, MnF + 3 3.87735973D+00, 4.07517610D+00, 4.52933998D+00, 5.05303002D+00, MnF + 4 5.29931092D+00, 5.54686001D+00, 6.06696222D+00, 6.32962897D+00, MnF + 5 6.59436047D+00, 7.03136665D+00, 7.35477399D+00, 7.68205347D+00, MnF + 6 7.95946458D+00, 8.42486272D+00, 8.63380334D+00, 8.84828271D+00, MnF + 7 9.14926993D+00, 9.38234007D+00, 9.51749295D+00, 9.59901565D+00, MnF + 8 19*0.0D+00, 4.561 / MnF + DATA TQ_NiF/ 070820 + 1 1.000000000000, 1.127250046816, 1.334725042847, 1.934399933896, NiF + 2 2.078375196618, 2.225300340010, 2.547649702102, 2.675925030046, NiF + 3 2.812624993264, 3.008124823348, 3.242550292140, 3.463699875233, NiF + 4 3.758749966960, 4.043149668348, 4.162075285949, 4.284224979286, NiF + 5 4.508549925736, 4.724700326521, 4.884375083568, 5.025074641370, NiF + 6 5.426849866684, 5.657450252272, 5.821049918981, 5.932424904794, NiF + 7 6.000000000000, 22*0.0D+00/ NiF + DATA Q_NiF/ 070820 + 1 1.25365560D+00, 1.37880906D+00, 1.58394751D+00, 2.18077144D+00, NiF + 2 2.32453469D+00, 2.47197152D+00, 2.81509159D+00, 2.97011700D+00, NiF + 3 3.15191592D+00, 3.44184752D+00, 3.82890513D+00, 4.22268027D+00, NiF + 4 4.77537471D+00, 5.32523635D+00, 5.55790359D+00, 5.79697810D+00, NiF + 5 6.22667978D+00, 6.61059486D+00, 6.86745910D+00, 7.07506928D+00, NiF + 6 7.59298857D+00, 7.85731966D+00, 8.03635281D+00, 8.15543289D+00, NiF + 7 8.22682389D+00, 22*0.0D+00, 4.384 / NiF + DATA TQ_CuF/ 070820 + 1 1.000000000000, 1.102149967282, 1.262249859124, 1.798225147904, CuF + 2 2.084200181856, 2.250149977636, 2.514900307546, 2.690424675024, CuF + 3 2.871600223964, 3.122800374008, 3.343524964487, 3.454649987321, CuF + 4 3.556525053606, 3.776875031595, 3.874575060170, 3.975200354295, CuF + 5 4.113625012179, 4.189174724930, 4.273349906263, 4.361424954757, CuF + 6 4.453525170348, 4.633624924711, 4.975150362610, 5.125124970261, CuF + 7 5.283800040983, 5.575849999597, 5.823500052219, 5.932049965818, CuF + 8 6.000000000000, 18*0.0D+00/ CuF + DATA Q_CuF/ 070820 + 1 1.27266460D+00, 1.37316619D+00, 1.53135716D+00, 2.06438542D+00, CuF + 2 2.35019582D+00, 2.51882153D+00, 2.81116197D+00, 3.03578165D+00, CuF + 3 3.29902016D+00, 3.71226249D+00, 4.11336047D+00, 4.32721000D+00, CuF + 4 4.53134353D+00, 5.01963004D+00, 5.26910860D+00, 5.54901644D+00, CuF + 5 5.95534961D+00, 6.17620569D+00, 6.41353862D+00, 6.64716200D+00, CuF + 6 6.87235212D+00, 7.25372151D+00, 7.80051060D+00, 7.99521320D+00, CuF + 7 8.18609626D+00, 8.51526619D+00, 8.78155250D+00, 8.89583888D+00, CuF + 8 8.96679465D+00, 18*0.0D+00, 4.405 / CuF + DATA TQ_ZnF/ 070820 + 1 1.000000000000, 1.127750058032, 1.330499944872, 1.857200059581, ZnF + 2 2.016600076028, 2.164050112453, 2.408350124340, 2.553524994705, ZnF + 3 2.695524799675, 2.829225062552, 3.076325098948, 3.337574639751, ZnF + 4 3.552174838128, 3.721774958866, 3.856774926329, 4.148174921945, ZnF + 5 4.374924999532, 4.617800252580, 4.782075165643, 4.935075419006, ZnF + 6 5.079100071399, 5.470225214376, 5.803074892264, 5.922374679704, ZnF + 7 6.000000000000, 22*0.0D+00/ ZnF + DATA Q_ZnF/ 070820 + 1 1.57230896D+00, 1.69804084D+00, 1.89859161D+00, 2.42269931D+00, ZnF + 2 2.58184049D+00, 2.72994394D+00, 2.98653912D+00, 3.15552993D+00, ZnF + 3 3.33880549D+00, 3.52897968D+00, 3.92175068D+00, 4.38311142D+00, ZnF + 4 4.78852740D+00, 5.12458011D+00, 5.40390396D+00, 6.03752766D+00, ZnF + 5 6.53535098D+00, 7.04586379D+00, 7.36273997D+00, 7.63110718D+00, ZnF + 6 7.86042825D+00, 8.39350087D+00, 8.78241757D+00, 8.91368295D+00, ZnF + 7 8.99754071D+00, 22*0.0D+00, 3.717 / ZnF + DATA TQ_GaF/ 070820 + 1 1.000000000000, 1.130325127955, 1.337675092035, 1.860075137662, GaF + 2 2.025924815296, 2.175500097024, 2.401799993732, 2.559575324697, GaF + 3 2.803700014890, 3.036950254438, 3.269175282665, 3.514325189996, GaF + 4 3.631149928675, 3.743725104860, 3.975625283612, 4.065849750115, GaF + 5 4.159274968746, 4.304675235436, 4.381424883255, 4.460000050117, GaF + 6 4.564924602047, 4.664550032512, 4.839975169555, 5.129675055185, GaF + 7 5.360149678779, 5.607975012190, 5.793799820577, 5.922324688276, GaF + 8 6.000000000000, 18*0.0D+00/ GaF + DATA Q_GaF/ 070820 + 1 1.29551615D+00, 1.42391011D+00, 1.62917777D+00, 2.14929891D+00, GaF + 2 2.31500295D+00, 2.46555631D+00, 2.70398270D+00, 2.88859410D+00, GaF + 3 3.21930411D+00, 3.58725177D+00, 3.99519724D+00, 4.46214150D+00, GaF + 4 4.69762817D+00, 4.93496475D+00, 5.48381868D+00, 5.73322521D+00, GaF + 5 6.01457974D+00, 6.47928395D+00, 6.72505168D+00, 6.96960139D+00, GaF + 6 7.27855840D+00, 7.54929887D+00, 7.96984738D+00, 8.52772613D+00, GaF + 7 8.88377023D+00, 9.21244587D+00, 9.43557950D+00, 9.58216424D+00, GaF + 8 9.66846485D+00, 18*0.0D+00, 6.005 / GaF + DATA TQ_GeF/ 070820 + 1 1.000000000000, 1.045150080554, 1.115724792440, 1.297450125760, GeF + 2 1.568850141532, 1.857825076133, 2.025499721563, 2.200624931526, GeF + 3 2.343574953231, 2.525874803579, 2.639075143012, 2.761025054757, GeF + 4 3.069974698772, 3.206000134189, 3.354249660658, 3.516925016791, GeF + 5 3.662500381695, 3.907325231730, 4.001799691376, 4.100825254255, GeF + 6 4.235324727181, 4.393450129727, 4.550725077866, 4.708900226730, GeF + 7 4.879024916842, 5.045924917989, 5.185550321868, 5.329025088402, GeF + 8 5.578575170770, 5.771825138823, 5.914400055681, 6.000000000000, GeF + 9 15*0.0D+00/ GeF + DATA Q_GeF/ 070820 + 1 1.61160623D+00, 1.65379610D+00, 1.72031306D+00, 1.89416160D+00, GeF + 2 2.15851770D+00, 2.44359357D+00, 2.61004813D+00, 2.78547519D+00, GeF + 3 2.93376223D+00, 3.14343764D+00, 3.29414587D+00, 3.47858930D+00, GeF + 4 4.03504628D+00, 4.30561961D+00, 4.60930804D+00, 4.94982185D+00, GeF + 5 5.26173635D+00, 5.82286593D+00, 6.06322737D+00, 6.33153466D+00, GeF + 6 6.71065937D+00, 7.14733202D+00, 7.54422890D+00, 7.89362443D+00, GeF + 7 8.21480344D+00, 8.48477234D+00, 8.68548393D+00, 8.87509517D+00, GeF + 8 9.17863143D+00, 9.39872562D+00, 9.55542669D+00, 9.64773223D+00, GeF + 9 15*0.0D+00, 5.367 / GeF + DATA TQ_AsF/ 070820 + 1 1.000000000000, 1.113824974729, 1.381650152526, 1.535574866419, AsF + 2 1.723274868075, 1.878450080060, 2.100175360743, 2.199399892618, AsF + 3 2.299725137558, 2.636225029042, 2.802449767583, 2.961899725949, AsF + 4 3.207525442362, 3.478999707446, 3.579425024243, 3.684475316665, AsF + 5 3.772050100922, 3.873200292086, 3.958925230225, 4.046724779256, AsF + 6 4.201500127916, 4.277350129256, 4.357999978240, 4.442250048484, AsF + 7 4.528449993383, 4.704400027776, 4.835699923877, 4.990924967009, AsF + 8 5.139475217359, 5.293274703674, 5.578425195067, 5.828875110884, AsF + 9 5.933300057755, 6.000000000000, 13*0.0D+00/ AsF + DATA Q_AsF/ 070820 + 1 1.76611383D+00, 1.87819351D+00, 2.14346243D+00, 2.29764501D+00, AsF + 2 2.49309972D+00, 2.66778021D+00, 2.93999099D+00, 3.06699837D+00, AsF + 3 3.19701388D+00, 3.65468147D+00, 3.90444675D+00, 4.16240927D+00, AsF + 4 4.59224665D+00, 5.10939772D+00, 5.31328458D+00, 5.53626993D+00, AsF + 5 5.73340019D+00, 5.98208135D+00, 6.21824479D+00, 6.48660488D+00, AsF + 6 6.99703612D+00, 7.24468776D+00, 7.49512729D+00, 7.73805193D+00, AsF + 7 7.96533235D+00, 8.36669214D+00, 8.62035483D+00, 8.88218914D+00, AsF + 8 9.10428367D+00, 9.31318349D+00, 9.66296484D+00, 9.94517059D+00, AsF + 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00, 4.186 / AsF + DATA TQ_SeF/ 070820 + 1 1.000000000000, 1.061674990466, 1.157174846846, 1.416799989659, SeF + 2 1.956374944821, 2.093374925785, 2.232625074524, 2.558300061179, SeF + 3 2.683375068147, 2.818574942915, 3.016400099710, 3.253749843924, SeF + 4 3.477225012125, 3.769225295452, 4.049400059860, 4.168774825332, SeF + 5 4.291599673836, 4.514025137809, 4.730299594163, 4.888149946738, SeF + 6 5.029299855701, 5.401399916728, 5.642599937913, 5.824099955286, SeF + 7 5.933050006141, 6.000000000000, 21*0.0D+00/ SeF + DATA Q_SeF/ 070820 + 1 1.91488792D+00, 1.97261205D+00, 2.06299098D+00, 2.31321824D+00, SeF + 2 2.84459508D+00, 2.98075690D+00, 3.12001383D+00, 3.46593472D+00, SeF + 3 3.61684903D+00, 3.79612796D+00, 4.08890193D+00, 4.48066508D+00, SeF + 4 4.87878085D+00, 5.42591222D+00, 5.96753546D+00, 6.20105114D+00, SeF + 5 6.44146335D+00, 6.86784821D+00, 7.25274808D+00, 7.50742666D+00, SeF + 6 7.71639561D+00, 8.20019501D+00, 8.47908151D+00, 8.67833524D+00, SeF + 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00, 3.456 / SeF + DATA TQ_BrF/ 070820 + 1 1.000000000000, 1.133675200214, 1.345774801625, 1.898300047217, BrF + 2 2.055725182326, 2.200399880521, 2.433775148022, 2.575724976166, BrF + 3 2.739849798891, 2.902000053439, 3.109374764352, 3.331525238470, BrF + 4 3.424050001904, 3.515625227209, 3.680700178970, 3.738849952558, BrF + 5 3.797574675980, 3.977924900468, 4.055500222476, 4.138074930161, BrF + 6 4.234374763690, 4.332100386960, 4.529224861584, 4.703350201220, BrF + 7 4.868875087366, 5.044349938392, 5.205099956583, 5.494025042319, BrF + 8 5.833750237904, 5.933575114531, 6.000000000000, 16*0.0D+00/ BrF + DATA Q_BrF/ 070820 + 1 1.29976420D+00, 1.43148407D+00, 1.64149864D+00, 2.19173643D+00, BrF + 2 2.34904166D+00, 2.49459463D+00, 2.74019916D+00, 2.90533937D+00, BrF + 3 3.11877301D+00, 3.35530898D+00, 3.69198320D+00, 4.08801093D+00, BrF + 4 4.26273280D+00, 4.44344938D+00, 4.81302523D+00, 4.96672250D+00, BrF + 5 5.13668520D+00, 5.71472361D+00, 5.96312670D+00, 6.21356204D+00, BrF + 6 6.48195274D+00, 6.72681685D+00, 7.14394371D+00, 7.44447530D+00, BrF + 7 7.68910026D+00, 7.91975292D+00, 8.11442258D+00, 8.44065749D+00, BrF + 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00, BrF + 9 2.845 / BrF + DATA TQ_RbF/ 070820 + 1 1.000000000000, 1.250150023495, 1.701474846669, 1.927774783177, RbF + 2 2.257349714089, 2.388825090082, 2.524374725385, 3.075249864965, RbF + 3 3.308175020587, 3.506424883928, 3.640525243768, 3.761974887258, RbF + 4 3.958000388111, 4.094600167341, 4.231674899079, 4.350525288233, RbF + 5 4.714375028763, 4.920774940240, 5.125174961741, 5.609824700054, RbF + 6 5.846300058378, 6.000000000000, 25*0.0D+00/ RbF + DATA Q_RbF/ 070820 + 1 1.52440296D+00, 1.77266436D+00, 2.22252981D+00, 2.44937816D+00, RbF + 2 2.80155151D+00, 2.96214640D+00, 3.14484296D+00, 4.05303745D+00, RbF + 3 4.49830805D+00, 4.90433087D+00, 5.19858373D+00, 5.48079777D+00, RbF + 4 5.94897752D+00, 6.25678498D+00, 6.53145731D+00, 6.73842360D+00, RbF + 5 7.23398961D+00, 7.46725766D+00, 7.68778274D+00, 8.19560045D+00, RbF + 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00, 5.066 / RbF + DATA TQ_SrF/ 070820 + 1 1.000000000000, 1.130025122195, 1.338600120751, 1.807024896486, SrF + 2 1.958199991244, 2.097449857201, 2.303124913247, 2.452450315603, SrF + 3 2.679400178885, 2.896100269904, 3.124275134653, 3.375274966494, SrF + 4 3.482400067434, 3.580950132587, 3.805400226769, 3.896900131178, SrF + 5 3.987925135085, 4.149574694903, 4.229324642733, 4.316049802490, SrF + 6 4.406900147451, 4.499750051604, 4.691349879513, 4.955475042361, SrF + 7 5.118450142291, 5.281625071009, 5.548699899956, 5.756424873547, SrF + 8 5.908975028107, 6.000000000000, 17*0.0D+00/ SrF + DATA Q_SrF/ 070820 + 1 1.75074899D+00, 1.87943374D+00, 2.08655602D+00, 2.55351364D+00, SrF + 2 2.70467272D+00, 2.84511530D+00, 3.06195280D+00, 3.23530464D+00, SrF + 3 3.53730157D+00, 3.87088421D+00, 4.26235485D+00, 4.73021186D+00, SrF + 4 4.94091804D+00, 5.14267853D+00, 5.65786188D+00, 5.90318586D+00, SrF + 5 6.16896687D+00, 6.67024420D+00, 6.91611420D+00, 7.17308978D+00, SrF + 6 7.42611597D+00, 7.66548470D+00, 8.09907012D+00, 8.58607916D+00, SrF + 7 8.83976291D+00, 9.06854113D+00, 9.40510741D+00, 9.64529654D+00, SrF + 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00, 5.527 / SrF + DATA TQ_YF/ 070820 + 1 1.000000000000, 1.133900206055, 1.347274851694, 1.879550116503, YF + 2 2.036300131508, 2.180925151311, 2.405674867523, 2.550725066461, YF + 3 2.759700167218, 2.956050148537, 3.190999781581, 3.314024755677, YF + 4 3.432199937186, 3.536250114282, 3.635650103261, 3.843549953182, YF + 5 3.936775139679, 4.031049965560, 4.184325280255, 4.260050206361, YF + 6 4.341749863702, 4.423349833229, 4.507049777851, 4.671999746491, YF + 7 4.846100073391, 4.993600108337, 5.144150284686, 5.291499699219, YF + 8 5.574699869205, 5.822375188361, 5.931525051251, 6.000000000000, YF + 9 15*0.0D+00/ YF + DATA Q_YF/ 070820 + 1 1.38626092D+00, 1.51856299D+00, 1.73022928D+00, 2.26068204D+00, YF + 2 2.41735395D+00, 2.56293579D+00, 2.79941280D+00, 2.96783591D+00, YF + 3 3.24368208D+00, 3.54051420D+00, 3.93680981D+00, 4.15876107D+00, YF + 4 4.38000263D+00, 4.58183410D+00, 4.78356676D+00, 5.26414196D+00, YF + 5 5.52246317D+00, 5.81396156D+00, 6.32378788D+00, 6.57304447D+00, YF + 6 6.82862360D+00, 7.06503917D+00, 7.28577840D+00, 7.65795099D+00, YF + 7 7.97498584D+00, 8.20031762D+00, 8.40419726D+00, 8.58792819D+00, YF + 8 8.91623960D+00, 9.18755031D+00, 9.30400992D+00, 9.37631818D+00, YF + 9 15*0.0D+00, 7.045 / YF + DATA TQ_AgF/ 070820 + 1 1.000000000000, 1.122749961912, 1.319100144888, 1.780400150325, AgF + 2 1.936574991511, 2.082225403076, 2.319174840907, 2.460849890665, AgF + 3 2.607400061703, 2.748750206087, 3.007599711404, 3.279449833374, AgF + 4 3.406600086681, 3.520475378764, 3.759950213891, 3.894975459270, AgF + 5 4.022000141030, 4.216549896265, 4.345975109967, 4.486900072318, AgF + 6 4.622775375411, 4.984399747778, 5.128424773794, 5.283050164389, AgF + 7 5.573175110616, 5.779649771862, 5.917124598666, 6.000000000000, AgF + 8 19*0.0D+00/ AgF + DATA Q_AgF/ 070820 + 1 1.42473112D+00, 1.54612836D+00, 1.74098289D+00, 2.20064988D+00, AgF + 2 2.35670238D+00, 2.50319429D+00, 2.75247475D+00, 2.91732375D+00, AgF + 3 3.10663211D+00, 3.30895405D+00, 3.72577041D+00, 4.21540728D+00, AgF + 4 4.45935129D+00, 4.68582775D+00, 5.19401761D+00, 5.50571776D+00, AgF + 5 5.81535879D+00, 6.30169858D+00, 6.61229186D+00, 6.92183194D+00, AgF + 6 7.18620635D+00, 7.74960013D+00, 7.93708175D+00, 8.12594519D+00, AgF + 7 8.45886418D+00, 8.68455016D+00, 8.83118327D+00, 8.91847834D+00, AgF + 8 19*0.0D+00, 3.516 / AgF + DATA TQ_CdF/ 070820 + 1 1.000000000000, 1.125150012034, 1.325274831357, 1.805624854416, CdF + 2 1.958750010864, 2.101725095895, 2.338874923647, 2.477899895829, CdF + 3 2.610399733164, 2.736374937338, 3.121350169014, 3.429100107925, CdF + 4 3.741075004571, 3.872425394637, 4.013575041384, 4.126899680696, CdF + 5 4.248000358843, 4.520050466722, 4.636899912064, 4.764375203522, CdF + 6 4.908325116481, 5.047849732185, 5.366650116092, 5.620700042111, CdF + 7 5.825749964489, 5.933125021625, 6.000000000000, 20*0.0D+00/ CdF + DATA Q_CdF/ 070820 + 1 1.72370553D+00, 1.84746530D+00, 2.04605424D+00, 2.52465244D+00, CdF + 2 2.67760898D+00, 2.82130650D+00, 3.07023667D+00, 3.23114025D+00, CdF + 3 3.39999690D+00, 3.57585387D+00, 4.19484237D+00, 4.75077950D+00, CdF + 4 5.34401844D+00, 5.59947837D+00, 5.87850762D+00, 6.10761103D+00, CdF + 5 6.35796311D+00, 6.92191581D+00, 7.15146695D+00, 7.38619976D+00, CdF + 6 7.62974545D+00, 7.84514680D+00, 8.27681726D+00, 8.57996900D+00, CdF + 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00, CdF + 8 3.107 / CdF + DATA TQ_InF/ 070820 + 1 1.000000000000, 1.130900138994, 1.340675173882, 1.824174969947, InF + 2 1.980800027757, 2.124250121797, 2.332150394073, 2.482899993872, InF + 3 2.698700031881, 2.928524988819, 3.169599987425, 3.313424861791, InF + 4 3.452700294553, 3.575299866840, 3.694374811493, 3.802724814311, InF + 5 3.911250119027, 4.005674990828, 4.104424644381, 4.241950207920, InF + 6 4.313024905904, 4.391175155074, 4.470525189634, 4.551649918830, InF + 7 4.713624866946, 4.869424997918, 5.014650262868, 5.166274747157, InF + 8 5.309150226520, 5.585175005585, 5.818624938758, 5.930300250595, InF + 9 6.000000000000, 14*0.0D+00/ InF + DATA Q_InF/ 070820 + 1 1.43020340D+00, 1.55969154D+00, 1.76794007D+00, 2.24987472D+00, InF + 2 2.40646356D+00, 2.55111065D+00, 2.77038423D+00, 2.94572365D+00, InF + 3 3.23250395D+00, 3.58627319D+00, 4.00246429D+00, 4.26847233D+00, InF + 4 4.53727887D+00, 4.78362002D+00, 5.03431239D+00, 5.27765200D+00, InF + 5 5.54567793D+00, 5.80835133D+00, 6.11622677D+00, 6.57972298D+00, InF + 6 6.81827064D+00, 7.06874257D+00, 7.30492479D+00, 7.52501974D+00, InF + 7 7.90153664D+00, 8.19768937D+00, 8.43204602D+00, 8.64825778D+00, InF + 8 8.83458677D+00, 9.16534955D+00, 9.42641791D+00, 9.54731483D+00, InF + 9 9.62177122D+00, 14*0.0D+00, 5.296 / InF + DATA TQ_SnF/ 070820 + 1 1.000000000000, 1.058074909806, 1.147850049148, 1.392949936178, SnF + 2 1.889124839599, 2.126874666933, 2.470800129348, 2.856349831085, SnF + 3 2.998300289127, 3.140275301473, 3.319649754096, 3.448300082505, SnF + 4 3.547149720516, 3.643150060723, 3.833925224311, 3.929675253254, SnF + 5 4.027850094284, 4.172049732911, 4.318974876746, 4.472249891057, SnF + 6 4.658425110852, 4.799975182364, 4.938474825514, 5.129324976396, SnF + 7 5.325349886557, 5.597824929603, 5.843900028555, 5.939149721718, SnF + 8 6.000000000000, 18*0.0D+00/ SnF + DATA Q_SnF/ 070820 + 1 1.73104930D+00, 1.78631548D+00, 1.87242116D+00, 2.11062634D+00, SnF + 2 2.60069603D+00, 2.83825896D+00, 3.20855628D+00, 3.73905030D+00, SnF + 3 3.97782744D+00, 4.24314804D+00, 4.61130944D+00, 4.89104122D+00, SnF + 4 5.11169106D+00, 5.33020135D+00, 5.78485981D+00, 6.03042978D+00, SnF + 5 6.29610120D+00, 6.69958861D+00, 7.09921467D+00, 7.47974904D+00, SnF + 6 7.88396274D+00, 8.15143318D+00, 8.38344894D+00, 8.66414834D+00, SnF + 7 8.91972319D+00, 9.24306002D+00, 9.51666772D+00, 9.61947662D+00, SnF + 8 9.68445171D+00, 18*0.0D+00, 4.879 / SnF + DATA TQ_SbF/ 070820 + 1 1.000000000000, 1.124875006903, 1.323825007917, 1.815500076625, SbF + 2 1.986200153589, 2.149399719977, 2.312949932904, 2.460299978377, SbF + 3 2.569699750275, 2.681750012575, 2.809700352124, 2.998325284875, SbF + 4 3.120675020117, 3.258499905034, 3.405149773596, 3.572425212551, SbF + 5 3.686825119902, 3.802599788038, 3.920475017396, 4.030699888832, SbF + 6 4.202300300192, 4.338549838404, 4.469025071217, 4.598625089917, SbF + 7 4.742600282619, 4.981649900604, 5.129750072069, 5.289175095020, SbF + 8 5.571550019188, 5.815924790257, 5.929300151805, 6.000000000000, SbF + 9 15*0.0D+00/ SbF + DATA Q_SbF/ 070820 + 1 1.88059378D+00, 2.00402337D+00, 2.20138725D+00, 2.69127823D+00, SbF + 2 2.86180815D+00, 3.02592638D+00, 3.19659790D+00, 3.36632063D+00, SbF + 3 3.50945748D+00, 3.67481277D+00, 3.88653568D+00, 4.23365794D+00, SbF + 4 4.47352379D+00, 4.75238814D+00, 5.05739649D+00, 5.41728556D+00, SbF + 5 5.67336843D+00, 5.94448258D+00, 6.23734315D+00, 6.52775154D+00, SbF + 6 6.99479340D+00, 7.35021279D+00, 7.65802975D+00, 7.92638553D+00, SbF + 7 8.18345132D+00, 8.53746048D+00, 8.72740125D+00, 8.91786388D+00, SbF + 8 9.23570250D+00, 9.49908491D+00, 9.61877019D+00, 9.69276484D+00, SbF + 9 15*0.0D+00, 4.486 / SbF + DATA TQ_IF/ 070820 + 1 1.000000000000, 1.135050226147, 1.350724932316, 1.874999983185, IF + 2 2.030249780792, 2.173524866905, 2.388600041937, 2.535099873527, IF + 3 2.742725274642, 2.950374891691, 3.163175260707, 3.344475174646, IF + 4 3.434525308221, 3.519750403437, 3.684275271921, 3.746750254363, IF + 5 3.809850375411, 3.894375331773, 3.990124803811, 4.061275206508, IF + 6 4.131649849078, 4.231899949266, 4.322075125348, 4.519000252482, IF + 7 4.678499984500, 4.849225210664, 5.019100269867, 5.190749746583, IF + 8 5.528749942393, 5.847099925701, 6.000000000000, 16*0.0D+00/ IF + DATA Q_IF/ 070820 + 1 1.40259072D+00, 1.53609221D+00, 1.75011516D+00, 2.27267473D+00, IF + 2 2.42787918D+00, 2.57223724D+00, 2.79878684D+00, 2.96888107D+00, IF + 3 3.24303946D+00, 3.55824884D+00, 3.91817209D+00, 4.24887290D+00, IF + 4 4.42141434D+00, 4.59322905D+00, 4.98447046D+00, 5.16961354D+00, IF + 5 5.37987017D+00, 5.68785797D+00, 6.04817567D+00, 6.30831352D+00, IF + 6 6.55150565D+00, 6.86738917D+00, 7.11907092D+00, 7.57162363D+00, IF + 7 7.86231653D+00, 8.12426125D+00, 8.35344963D+00, 8.56560939D+00, IF + 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00, IF + 9 2.765 / IF + DATA TQ_CsF/ 070820 + 1 1.000000000000, 1.285624854204, 1.679999837588, 1.813150019064, CsF + 2 1.939875038165, 2.274674677439, 2.510150221379, 2.845300204581, CsF + 3 3.074274928977, 3.320099719267, 3.523224919192, 3.654299853476, CsF + 4 3.773974783792, 3.967549723270, 4.102349990465, 4.242825270793, CsF + 5 4.366725142225, 4.728474788159, 4.937000075849, 5.145100444679, CsF + 6 5.629274951627, 5.849175196343, 6.000000000000, 24*0.0D+00/ CsF + DATA Q_CsF/ 070820 + 1 1.58157504D+00, 1.86538612D+00, 2.25869211D+00, 2.39187350D+00, CsF + 2 2.51969950D+00, 2.88469654D+00, 3.19367409D+00, 3.72177042D+00, CsF + 3 4.13050221D+00, 4.60279045D+00, 5.02103161D+00, 5.31047027D+00, CsF + 4 5.59042327D+00, 6.05647048D+00, 6.36349399D+00, 6.64848261D+00, CsF + 5 6.86674723D+00, 7.36618889D+00, 7.60294330D+00, 7.82679941D+00, CsF + 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00, CsF + 7 5.307 / CsF + DATA TQ_BaF/ 070820 + 1 1.000000000000, 1.129675112516, 1.339750156452, 1.780350158983, BaF + 2 1.932799891915, 2.072350186777, 2.274824653015, 2.429325149731, BaF + 3 2.551050014848, 2.670549987181, 2.902025059028, 3.122625402406, BaF + 4 3.342899826225, 3.447025116891, 3.540674842401, 3.666174759988, BaF + 5 3.758474910371, 3.848775114222, 3.937624995427, 4.098625093731, BaF + 6 4.177349804205, 4.263425000847, 4.356549868250, 4.452725303560, BaF + 7 4.645750318223, 4.795549991881, 4.954525015834, 5.111750028511, BaF + 8 5.262874890710, 5.559525316006, 5.813674805421, 5.927749824957, BaF + 9 6.000000000000, 14*0.0D+00/ BaF + DATA Q_BaF/ 070820 + 1 1.81460707D+00, 1.94313072D+00, 2.15194775D+00, 2.59133424D+00, BaF + 2 2.74379145D+00, 2.88460825D+00, 3.09825720D+00, 3.27803261D+00, BaF + 3 3.43446138D+00, 3.60193490D+00, 3.96339237D+00, 4.34576443D+00, BaF + 4 4.75645764D+00, 4.96092146D+00, 5.15374222D+00, 5.43510130D+00, BaF + 5 5.66801558D+00, 5.92298255D+00, 6.19909348D+00, 6.73441065D+00, BaF + 6 6.99468697D+00, 7.26724312D+00, 7.54236855D+00, 7.80221843D+00, BaF + 7 8.25086676D+00, 8.54163581D+00, 8.80887510D+00, 9.04287057D+00, BaF + 8 9.24762562D+00, 9.61165833D+00, 9.89831135D+00, 1.00221528D+01, BaF + 9 1.00994503D+01, 14*0.0D+00, 5.967 / BaF + DATA TQ_LaF/ 070820 + 1 1.000000000000, 1.121124915179, 1.312174984337, 1.829624903091, LaF + 2 1.968500046962, 2.109374772024, 2.436300183673, 2.561925100420, LaF + 3 2.699574880996, 2.896475208140, 3.125449937737, 3.390500269762, LaF + 4 3.672349659945, 3.898349887770, 4.098350033085, 4.279149882262, LaF + 5 4.401900032209, 4.521925120643, 4.610399749296, 4.699799855895, LaF + 6 4.812175059018, 4.911700209042, 5.139625249453, 5.274774668690, LaF + 7 5.410800018331, 5.615599907698, 5.854549604042, 6.000000000000, LaF + 8 19*0.0D+00/ LaF + DATA Q_LaF/ 070820 + 1 1.45688551D+00, 1.57676843D+00, 1.76645187D+00, 2.28225087D+00, LaF + 2 2.42102608D+00, 2.56248810D+00, 2.91083049D+00, 3.06289823D+00, LaF + 3 3.24619215D+00, 3.53889920D+00, 3.91782587D+00, 4.39384583D+00, LaF + 4 4.92873387D+00, 5.37237108D+00, 5.77464774D+00, 6.14575858D+00, LaF + 5 6.39819145D+00, 6.63762134D+00, 6.80392740D+00, 6.95969176D+00, LaF + 6 7.13597473D+00, 7.27481724D+00, 7.54795892D+00, 7.69345254D+00, LaF + 7 7.83535029D+00, 8.04673482D+00, 8.29279348D+00, 8.44209727D+00, LaF + 8 19*0.0D+00, 6.775 / LaF + DATA TQ_HoF/ 070820 + 1 1.000000000000, 1.103249986840, 1.267924951079, 1.789949971196, HoF + 2 2.078425188535, 2.245274937755, 2.503324760913, 2.666024794102, HoF + 3 2.832025356554, 3.114299898653, 3.377474590560, 3.488849948485, HoF + 4 3.608349933951, 3.709225161093, 3.824674850910, 3.922449669118, HoF + 5 4.025599758346, 4.162025275345, 4.237625175253, 4.320524813665, HoF + 6 4.397849970249, 4.478199851372, 4.634925205276, 4.975875242034, HoF + 7 5.130899967016, 5.288375235705, 5.577650320602, 5.834950034034, HoF + 8 6.000000000000, 18*0.0D+00/ HoF + DATA Q_HoF/ 070820 + 1 1.42881968D+00, 1.53091557D+00, 1.69423850D+00, 2.21426815D+00, HoF + 2 2.50269116D+00, 2.67217952D+00, 2.95610063D+00, 3.16169382D+00, HoF + 3 3.39759755D+00, 3.85437376D+00, 4.32954948D+00, 4.54205533D+00, HoF + 4 4.77786260D+00, 4.98577802D+00, 5.24072911D+00, 5.47775000D+00, HoF + 5 5.75062338D+00, 6.13238974D+00, 6.34258613D+00, 6.56378042D+00, HoF + 6 6.75730438D+00, 6.94314211D+00, 7.26000132D+00, 7.78481849D+00, HoF + 7 7.97881611D+00, 8.16242870D+00, 8.48171809D+00, 8.75507445D+00, HoF + 8 8.92704702D+00, 18*0.0D+00, 5.534 / HoF + DATA TQ_YbF/ 070820 + 1 1.000000000000, 1.126850040191, 1.328774901940, 1.808649925588, YbF + 2 1.956074939101, 2.093424936327, 2.438599805189, 2.619724920709, YbF + 3 2.803725020228, 3.037900309053, 3.329774955417, 3.442575118814, YbF + 4 3.551724912282, 3.779174883135, 3.869275015858, 3.962424616667, YbF + 5 4.107949988056, 4.187025089335, 4.272025126978, 4.463499842672, YbF + 6 4.647150084090, 4.794424961072, 4.996775256092, 5.139250169218, YbF + 7 5.295025081416, 5.579500020938, 5.800300142117, 5.924225021693, YbF + 8 6.000000000000, 18*0.0D+00/ YbF + DATA Q_YbF/ 070820 + 1 1.76669447D+00, 1.89228004D+00, 2.09282928D+00, 2.57123524D+00, YbF + 2 2.71864770D+00, 2.85712747D+00, 3.23461081D+00, 3.46924579D+00, YbF + 3 3.73981168D+00, 4.12606763D+00, 4.65863383D+00, 4.87709167D+00, YbF + 4 5.09589410D+00, 5.59555131D+00, 5.82157854D+00, 6.07392962D+00, YbF + 5 6.48964924D+00, 6.71526998D+00, 6.95036706D+00, 7.43371890D+00, YbF + 6 7.82358035D+00, 8.08504254D+00, 8.38729279D+00, 8.57416858D+00, YbF + 7 8.76414579D+00, 9.08920199D+00, 9.32967275D+00, 9.46153120D+00, YbF + 8 9.54128735D+00, 18*0.0D+00, 5.317 / YbF + DATA TQ_LuF/ 070820 + 1 1.000000000000, 1.134250215140, 1.348849889619, 1.868074848912, LuF + 2 2.025249666425, 2.169975051773, 2.391600077325, 2.539874979087, LuF + 3 2.761424985046, 2.976350157438, 3.216099959531, 3.425150179813, LuF + 4 3.524774647339, 3.613300050329, 3.744000056006, 3.826200056048, LuF + 5 3.908625077851, 3.989124927892, 4.151224878590, 4.231574876774, LuF + 6 4.317300075723, 4.406800125191, 4.500699891710, 4.681350077968, LuF + 7 5.007674739923, 5.152725100542, 5.303850059830, 5.445049683121, LuF + 8 5.585649927399, 5.845250232515, 5.939774618372, 6.000000000000, LuF + 9 15*0.0D+00/ LuF + DATA Q_LuF/ 070820 + 1 1.42130872D+00, 1.55408389D+00, 1.76710531D+00, 2.28468502D+00, LuF + 2 2.44179940D+00, 2.58752924D+00, 2.82081464D+00, 2.99315625D+00, LuF + 3 3.28760312D+00, 3.61730471D+00, 4.02804291D+00, 4.41516101D+00, LuF + 4 4.60883862D+00, 4.78856089D+00, 5.07918485D+00, 5.28803980D+00, LuF + 5 5.52410732D+00, 5.77946660D+00, 6.33493545D+00, 6.60960535D+00, LuF + 6 6.88963317D+00, 7.16150611D+00, 7.42074479D+00, 7.84297754D+00, LuF + 7 8.40007369D+00, 8.59553239D+00, 8.78218501D+00, 8.94718157D+00, LuF + 8 9.10568642D+00, 9.38821282D+00, 9.48866835D+00, 9.55214201D+00, LuF + 9 15*0.0D+00, 4.145 / LuF + DATA TQ_HgF/ 070820 + 1 1.000000000000, 1.123999988377, 1.316900102423, 1.832049980782, HgF + 2 1.964100124302, 2.088824891053, 2.412175314075, 2.572625215189, HgF + 3 2.727100020587, 3.101075194208, 3.285349931722, 3.463774890715, HgF + 4 3.553249942759, 3.639475216182, 3.850975205143, 3.940224650610, HgF + 5 4.029674789631, 4.173299827642, 4.312175047646, 4.446575020666, HgF + 6 4.597549845921, 4.696975106283, 4.797499653393, 4.946425008513, HgF + 7 5.075774976199, 5.395275420450, 5.641525086924, 5.834475114732, HgF + 8 5.936500160225, 6.000000000000, 17*0.0D+00/ HgF + DATA Q_HgF/ 070820 + 1 1.72049414D+00, 1.84310453D+00, 2.03449753D+00, 2.54779256D+00, HgF + 2 2.67984150D+00, 2.80569989D+00, 3.15798373D+00, 3.36180985D+00, HgF + 3 3.58137760D+00, 4.19766981D+00, 4.53619329D+00, 4.88322053D+00, HgF + 4 5.06496675D+00, 5.24459231D+00, 5.69096047D+00, 5.87462055D+00, HgF + 5 6.05368997D+00, 6.33493429D+00, 6.61025214D+00, 6.88552490D+00, HgF + 6 7.19656252D+00, 7.39464232D+00, 7.58510905D+00, 7.84598971D+00, HgF + 7 8.05221678D+00, 8.49621745D+00, 8.79499708D+00, 9.01320930D+00, HgF + 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00, 1.787 / HgF + DATA TQ_TlF/ 070820 + 1 1.000000000000, 1.126000026113, 1.326474850914, 1.793675047275, TlF + 2 1.938550025857, 2.073850004421, 2.414799990500, 2.599050175659, TlF + 3 2.785800018940, 3.058550115066, 3.352324999782, 3.477200016296, TlF + 4 3.611700009580, 3.725575284463, 3.830124953467, 3.943324988585, TlF + 5 4.055100291041, 4.201075036395, 4.272675021522, 4.352649954458, TlF + 6 4.499675064028, 4.643100043032, 4.795599983202, 4.951650155510, TlF + 7 5.104224664297, 5.260950078817, 5.558300046726, 5.799350051359, TlF + 8 5.922949753078, 6.000000000000, 17*0.0D+00/ TlF + DATA Q_TlF/ 070820 + 1 1.49953753D+00, 1.62437684D+00, 1.82358727D+00, 2.28945243D+00, TlF + 2 2.43434001D+00, 2.57081134D+00, 2.94371477D+00, 3.18245493D+00, TlF + 3 3.45769920D+00, 3.91272649D+00, 4.45722767D+00, 4.70330261D+00, TlF + 4 4.97951993D+00, 5.22537947D+00, 5.46438183D+00, 5.74257945D+00, TlF + 5 6.04043396D+00, 6.45114612D+00, 6.65041704D+00, 6.86353423D+00, TlF + 6 7.21828065D+00, 7.51600281D+00, 7.78908968D+00, 8.03463689D+00, TlF + 7 8.25139634D+00, 8.45685651D+00, 8.81392209D+00, 9.08273679D+00, TlF + 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00, 4.496 / TlF + DATA TQ_PbF/ 070820 + 1 1.000000000000, 1.107475060417, 1.280450148144, 1.775175095844, PbF + 2 1.931699865162, 2.076475126357, 2.309900407070, 2.453875104312, PbF + 3 2.618650102609, 2.780524838744, 2.987625160424, 3.223575084847, PbF + 4 3.389125161003, 3.562949915899, 3.710674926593, 3.842499723516, PbF + 5 3.972024924992, 4.153499976449, 4.281199999074, 4.449274922150, PbF + 6 4.616750145624, 4.769000235888, 4.972174904872, 5.118650109805, PbF + 7 5.278824932539, 5.569699747098, 5.793724804923, 5.921724791142, PbF + 8 6.000000000000, 18*0.0D+00/ PbF + DATA Q_PbF/ 070820 + 1 2.10505399D+00, 2.20839920D+00, 2.37653938D+00, 2.86459983D+00, PbF + 2 3.02031289D+00, 3.16550489D+00, 3.41064096D+00, 3.57799510D+00, PbF + 3 3.79230179D+00, 4.02833741D+00, 4.36388942D+00, 4.78375864D+00, PbF + 4 5.10009082D+00, 5.45742068D+00, 5.78917348D+00, 6.11077383D+00, PbF + 5 6.44762953D+00, 6.93402165D+00, 7.26526698D+00, 7.66286545D+00, PbF + 6 8.00531406D+00, 8.27240340D+00, 8.57758438D+00, 8.77269732D+00, PbF + 7 8.97115321D+00, 9.30750643D+00, 9.55318215D+00, 9.68996054D+00, PbF + 8 9.77259800D+00, 18*0.0D+00, 3.627 / PbF + DATA TQ_LiNa/ 070820 + 1 1.000000000000, 1.111400173935, 1.282899814853, 1.664649956788, LiNa + 2 1.878375077575, 2.019450346867, 2.166799663631, 2.364074930224, LiNa + 3 2.559750360866, 2.743525138642, 2.926849884862, 3.076475131597, LiNa + 4 3.263625050135, 3.343725008731, 3.416624697866, 3.619699945787, LiNa + 5 3.730624691088, 3.839525046765, 4.070974917042, 4.302274819651, LiNa + 6 4.490424855604, 4.683525109326, 4.878599821331, 5.080725080187, LiNa + 7 5.501549748610, 5.823800003753, 6.000000000000, 20*0.0D+00/ LiNa + DATA Q_LiNa/ 070820 + 1 1.25451935D+00, 1.36405553D+00, 1.53347742D+00, 1.91288409D+00, LiNa + 2 2.12928173D+00, 2.28015177D+00, 2.45193808D+00, 2.71284883D+00, LiNa + 3 3.00850527D+00, 3.31578471D+00, 3.64615241D+00, 3.93223369D+00, LiNa + 4 4.31784320D+00, 4.49538227D+00, 4.66282037D+00, 5.13608850D+00, LiNa + 5 5.38173339D+00, 5.60598968D+00, 6.02327521D+00, 6.37301668D+00, LiNa + 6 6.62274801D+00, 6.85742735D+00, 7.07970409D+00, 7.29981891D+00, LiNa + 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00, LiNa + 8 0.852 / LiNa + DATA TQ_AsP/ 070820 + 1 1.000000000000, 1.139749870261, 1.365574794308, 1.865674800560, AsP + 2 2.019750411297, 2.163425226108, 2.520725333109, 2.696775077608, AsP + 3 2.871375177417, 3.179275135091, 3.496950297409, 3.628049693391, AsP + 4 3.750974827457, 3.860299728436, 3.972299878024, 4.071224969472, AsP + 5 4.174725135627, 4.315974786096, 4.387899892918, 4.466174967273, AsP + 6 4.604424631003, 4.736975079769, 4.906525046484, 5.048149798183, AsP + 7 5.194899719728, 5.336324825960, 5.600225355060, 5.826550129398, AsP + 8 5.933325062916, 6.000000000000, 17*0.0D+00/ AsP + DATA Q_AsP/ 070820 + 1 1.56249981D+00, 1.70115187D+00, 1.92581160D+00, 2.42479934D+00, AsP + 2 2.57886264D+00, 2.72353397D+00, 3.11336285D+00, 3.34084167D+00, AsP + 3 3.59557776D+00, 4.10631047D+00, 4.69340868D+00, 4.94932083D+00, AsP + 4 5.19675573D+00, 5.42561825D+00, 5.67566202D+00, 5.91799350D+00, AsP + 5 6.19747558D+00, 6.60565289D+00, 6.81189940D+00, 7.02615986D+00, AsP + 6 7.36668211D+00, 7.64421074D+00, 7.93985384D+00, 8.14994573D+00, AsP + 7 8.34495626D+00, 8.51916462D+00, 8.82342847D+00, 9.07133136D+00, AsP + 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00, 4.435 / AsP + DATA TQ_SbP/ 070820 + 1 1.000000000000, 1.358325108317, 1.809549937193, 1.955124920985, SbP + 2 2.091824848729, 2.431924971884, 2.604374648379, 2.775099640033, SbP + 3 3.092824819146, 3.417074620643, 3.551424961719, 3.675000188974, SbP + 4 3.786700215769, 3.906275008103, 4.009050032199, 4.118325151889, SbP + 5 4.261924897181, 4.341674875335, 4.427674808290, 4.568549929729, SbP + 6 4.704550002999, 5.037650363924, 5.180750187230, 5.330024929875, SbP + 7 5.600700273945, 5.829075079706, 5.934175238405, 6.000000000000, SbP + 8 19*0.0D+00/ SbP + DATA Q_SbP/ 070820 + 1 1.69773470D+00, 2.05443165D+00, 2.50488623D+00, 2.65051439D+00, SbP + 2 2.78835100D+00, 3.15934659D+00, 3.38069948D+00, 3.62769506D+00, SbP + 3 4.15196807D+00, 4.74971636D+00, 5.01107514D+00, 5.25829099D+00, SbP + 4 5.48921465D+00, 5.74984598D+00, 5.99116672D+00, 6.26746270D+00, SbP + 5 6.64850047D+00, 6.85845191D+00, 7.07609971D+00, 7.40272911D+00, SbP + 6 7.67774162D+00, 8.21079308D+00, 8.39981741D+00, 8.58307542D+00, SbP + 7 8.89370616D+00, 9.14261225D+00, 9.25445967D+00, 9.32383465D+00, SbP + 8 19*0.0D+00, 3.645 / SbP + DATA TQ_BeS/ 070820 + 1 1.000000000000, 1.075924835842, 1.193325128143, 1.533524827540, BeS + 2 2.121225141670, 2.265025341902, 2.403025055303, 2.733149957719, BeS + 3 2.923624898216, 3.097524859364, 3.206775295604, 3.316574908184, BeS + 4 3.498925171000, 3.578600165995, 3.662675350744, 3.769550366948, BeS + 5 3.868400164181, 4.022150116164, 4.172649687157, 4.267624964207, BeS + 6 4.365274819366, 4.476900062935, 4.580675070708, 4.895200434886, BeS + 7 5.066549918407, 5.236900058758, 5.552549783353, 5.816749968006, BeS + 8 5.929225135990, 6.000000000000, 17*0.0D+00/ BeS + DATA Q_BeS/ 070820 + 1 9.62368670D-01, 1.03564814D+00, 1.14977576D+00, 1.48428488D+00, BeS + 2 2.06862142D+00, 2.21236134D+00, 2.35166819D+00, 2.71355805D+00, BeS + 3 2.96120755D+00, 3.21827436D+00, 3.39478012D+00, 3.58547264D+00, BeS + 4 3.94714503D+00, 4.13124366D+00, 4.34656272D+00, 4.65060416D+00, BeS + 5 4.95594538D+00, 5.45273230D+00, 5.92731643D+00, 6.20464180D+00, BeS + 6 6.46550081D+00, 6.73178757D+00, 6.95039131D+00, 7.48100586D+00, BeS + 7 7.71594856D+00, 7.92901909D+00, 8.29295999D+00, 8.57959442D+00, BeS + 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00, 3.221 / BeS + DATA TQ_BS/ 070820 + 1 1.000000000000, 1.135500149987, 1.352474972840, 2.011150032920, BS + 2 2.209325165169, 2.399749648894, 2.539275083395, 2.680275261854, BS + 3 2.869874912712, 3.034974843933, 3.203825128319, 3.374275127538, BS + 4 3.536425149929, 3.652850108041, 3.776900037095, 3.903375002250, BS + 5 3.999450092368, 4.091549893021, 4.238125094755, 4.312200043550, BS + 6 4.388575042314, 4.489299886104, 4.586024855264, 4.767724970119, BS + 7 5.037400367760, 5.179975308652, 5.321174951451, 5.592649752649, BS + 8 5.810850285277, 5.927524777511, 6.000000000000, 16*0.0D+00/ BS + DATA Q_BS/ 070820 + 1 1.26094606D+00, 1.39200028D+00, 1.60421778D+00, 2.25727096D+00, BS + 2 2.45495052D+00, 2.64566418D+00, 2.78802645D+00, 2.93898032D+00, BS + 3 3.16353670D+00, 3.38604861D+00, 3.64067868D+00, 3.92267620D+00, BS + 4 4.21232192D+00, 4.43674952D+00, 4.70107139D+00, 5.01043328D+00, BS + 5 5.27746477D+00, 5.55695316D+00, 6.02656246D+00, 6.26267615D+00, BS + 6 6.49794523D+00, 6.78949313D+00, 7.04584118D+00, 7.46383182D+00, BS + 7 7.95871140D+00, 8.17820992D+00, 8.37641347D+00, 8.72073147D+00, BS + 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00, BS + 9 5.697 / BS + DATA TQ_MgS/ 070820 + 1 1.000000000000, 1.123499977791, 1.321525192782, 1.782499786668, MgS + 2 1.943050133937, 2.089725081096, 2.334125182113, 2.484974678255, MgS + 3 2.615974968656, 2.744125036642, 3.024174767133, 3.285900044371, MgS + 4 3.524849634185, 3.745424969671, 3.867075226302, 3.983724859857, MgS + 5 4.162150301855, 4.296699776413, 4.443774888584, 4.582225391464, MgS + 6 4.938374842048, 5.095850126899, 5.255350060878, 5.563724788310, MgS + 7 5.773474869611, 5.915024949634, 6.000000000000, 20*0.0D+00/ MgS + DATA Q_MgS/ 070820 + 1 1.42094537D+00, 1.54307299D+00, 1.73958089D+00, 2.19891312D+00, MgS + 2 2.35932312D+00, 2.50677540D+00, 2.76382007D+00, 2.94018130D+00, MgS + 3 3.10982139D+00, 3.29189003D+00, 3.74102175D+00, 4.21201514D+00, MgS + 4 4.67715548D+00, 5.14398696D+00, 5.42606368D+00, 5.71469038D+00, MgS + 5 6.17166160D+00, 6.50282582D+00, 6.82949842D+00, 7.09648934D+00, MgS + 6 7.63649186D+00, 7.83484388D+00, 8.02364996D+00, 8.36895284D+00, MgS + 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00, MgS + 8 2.211 / MgS + DATA TQ_AlS/ 070820 + 1 1.000000000000, 1.125850023628, 1.328049882424, 1.804324819082, AlS + 2 1.982625076761, 2.143750191011, 2.406775107370, 2.559525314363, AlS + 3 2.724675297365, 2.885675112195, 3.090924995921, 3.362500191897, AlS + 4 3.475700266540, 3.575374883482, 3.719050051669, 3.821449994637, AlS + 5 3.941749976060, 4.056775003926, 4.221824951762, 4.355499656706, AlS + 6 4.526349914942, 4.696299965986, 5.003274746915, 5.150874788713, AlS + 7 5.306300088328, 5.584175173932, 5.801749895775, 5.924225021693, AlS + 8 6.000000000000, 18*0.0D+00/ AlS + DATA Q_AlS/ 070820 + 1 1.70304761D+00, 1.82743722D+00, 2.02802818D+00, 2.50255507D+00, AlS + 2 2.68064964D+00, 2.84241131D+00, 3.11887942D+00, 3.29827967D+00, AlS + 3 3.51607041D+00, 3.75368916D+00, 4.08933739D+00, 4.57902258D+00, AlS + 4 4.79628794D+00, 4.99465276D+00, 5.29762106D+00, 5.53199759D+00, AlS + 5 5.83151967D+00, 6.13915554D+00, 6.59648926D+00, 6.95746019D+00, AlS + 6 7.37783234D+00, 7.73683457D+00, 8.25495321D+00, 8.46331665D+00, AlS + 7 8.66526629D+00, 8.99737346D+00, 9.24065826D+00, 9.37327626D+00, AlS + 8 9.45413632D+00, 18*0.0D+00, 3.386 / AlS + DATA TQ_SiS/ 070820 + 1 1.000000000000, 1.144074961819, 1.375050008939, 1.938675027018, SiS + 2 2.106274803601, 2.257974791479, 2.483499902609, 2.641700062816, SiS + 3 2.876749704798, 3.119299988514, 3.351200188182, 3.576150055446, SiS + 4 3.672974739817, 3.774824647214, 3.861875064243, 3.952250283292, SiS + 5 4.005050092039, 4.055650196765, 4.173599892480, 4.229674581929, SiS + 6 4.306025130630, 4.383249858326, 4.472449856439, 4.562999930570, SiS + 7 4.751974678652, 4.878349765149, 5.023574853872, 5.165874813136, SiS + 8 5.313674796332, 5.592024802233, 5.846724987893, 5.939724626639, SiS + 9 6.000000000000, 14*0.0D+00/ SiS + DATA Q_SiS/ 070820 + 1 1.36719528D+00, 1.50949040D+00, 1.73860838D+00, 2.30038454D+00, SiS + 2 2.46790351D+00, 2.62061013D+00, 2.85812281D+00, 3.04299363D+00, SiS + 3 3.35963027D+00, 3.73957160D+00, 4.14365497D+00, 4.56444009D+00, SiS + 4 4.75344632D+00, 4.96028416D+00, 5.15168697D+00, 5.38143890D+00, SiS + 5 5.53788761D+00, 5.70493510D+00, 6.14258490D+00, 6.35962585D+00, SiS + 6 6.64871862D+00, 6.92436964D+00, 7.21582402D+00, 7.48108936D+00, SiS + 7 7.94604461D+00, 8.20308898D+00, 8.45920465D+00, 8.68004287D+00, SiS + 8 8.88672649D+00, 9.23478264D+00, 9.52461846D+00, 9.62621337D+00, SiS + 9 9.69117333D+00, 14*0.0D+00, 6.344 / SiS + DATA TQ_PS/ 070820 + 1 1.000000000000, 1.110625155617, 1.289724942521, 1.694425167396, PS + 2 1.810599957639, 1.927899785529, 2.080800102610, 2.235974871815, PS + 3 2.463324797826, 2.678950081801, 3.029324857968, 3.380225069137, PS + 4 3.526474934360, 3.663725165040, 3.790999807626, 3.929400193957, PS + 5 4.032925211305, 4.143100042035, 4.305675189604, 4.390575258545, PS + 6 4.480949758763, 4.615874959833, 4.745650018015, 4.939474660177, PS + 7 5.145125440562, 5.269425329645, 5.391825035516, 5.594250099159, PS + 8 5.863999932477, 6.000000000000, 17*0.0D+00/ PS + DATA Q_PS/ 070820 + 1 1.69585598D+00, 1.80098348D+00, 1.97366753D+00, 2.37079528D+00, PS + 2 2.48612754D+00, 2.60407091D+00, 2.76365812D+00, 2.93861496D+00, PS + 3 3.22816673D+00, 3.54184689D+00, 4.12348502D+00, 4.77027978D+00, PS + 4 5.05294181D+00, 5.32451566D+00, 5.58399275D+00, 5.88169309D+00, PS + 5 6.12134868D+00, 6.39447838D+00, 6.81684578D+00, 7.03521874D+00, PS + 6 7.25870728D+00, 7.56701803D+00, 7.82947525D+00, 8.15924977D+00, PS + 7 8.44532269D+00, 8.59817048D+00, 8.74018030D+00, 8.96461635D+00, PS + 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00, 4.274 / PS + DATA TQ_CaS/ 070820 + 1 1.000000000000, 1.127750058032, 1.331299960803, 1.784799831926, CaS + 2 1.926349963439, 2.059400301044, 2.396225244906, 2.570574823885, CaS + 3 2.746450199409, 3.003824862119, 3.314499671670, 3.434700344482, CaS + 4 3.549100004819, 3.785274899140, 3.904449826483, 4.018975255073, CaS + 5 4.194649759092, 4.326500123487, 4.484324778947, 4.633374870756, CaS + 6 4.976375158879, 5.127099633724, 5.284299958713, 5.574499900865, CaS + 7 5.792974648388, 5.921574816858, 6.000000000000, 20*0.0D+00/ CaS + DATA Q_CaS/ 070820 + 1 1.59957069D+00, 1.72639061D+00, 1.92893181D+00, 2.38140866D+00, CaS + 2 2.52300464D+00, 2.65720831D+00, 3.02477262D+00, 3.24872735D+00, CaS + 3 3.50406981D+00, 3.92544202D+00, 4.49142090D+00, 4.72373111D+00, CaS + 4 4.95213643D+00, 5.46097386D+00, 5.74818321D+00, 6.04460514D+00, CaS + 5 6.51710434D+00, 6.86006638D+00, 7.23127995D+00, 7.53364965D+00, CaS + 6 8.08094683D+00, 8.27971457D+00, 8.47273242D+00, 8.80629497D+00, CaS + 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00, CaS + 8 3.416 / CaS + DATA TQ_ScS/ 070820 + 1 1.000000000000, 1.132975182043, 1.350249921316, 1.804874832569, ScS + 2 1.966900195972, 2.117175220686, 2.364174914340, 2.509675175154, ScS + 3 2.651950033877, 2.787500384878, 3.024174767133, 3.303625012611, ScS + 4 3.422624696619, 3.531425038023, 3.789650036220, 3.916249761337, ScS + 5 4.029924747897, 4.204300042770, 4.335999876675, 4.502199637821, ScS + 6 4.659199989571, 4.974675318052, 5.131024944609, 5.298549879549, ScS + 7 5.586274824523, 5.845800141300, 5.939224709317, 6.000000000000, ScS + 8 19*0.0D+00/ ScS + DATA Q_ScS/ 070820 + 1 1.89875620D+00, 2.03075759D+00, 2.24696279D+00, 2.70052049D+00, ScS + 2 2.86243545D+00, 3.01343296D+00, 3.27281728D+00, 3.44215389D+00, ScS + 3 3.62569719D+00, 3.81841781D+00, 4.19312992D+00, 4.68406887D+00, ScS + 4 4.90518529D+00, 5.11362259D+00, 5.64435786D+00, 5.93050306D+00, ScS + 5 6.20221886D+00, 6.63138278D+00, 6.94600802D+00, 7.31016634D+00, ScS + 6 7.61368983D+00, 8.12036841D+00, 8.33412088D+00, 8.54491751D+00, ScS + 7 8.87793174D+00, 9.15940370D+00, 9.25804774D+00, 9.32166692D+00, ScS + 8 19*0.0D+00, 4.906 / ScS + DATA TQ_TiS/ 070820 + 1 1.000000000000, 1.089475150553, 1.201549842329, 1.331999974742, TiS + 2 1.534174842546, 1.702749874969, 1.866224811971, 2.040374906019, TiS + 3 2.186200197371, 2.312475016637, 2.476100189864, 2.625274954355, TiS + 4 2.882674734116, 3.102000034240, 3.301874875101, 3.418299722179, TiS + 5 3.526574956495, 3.754625030953, 3.888249967730, 4.011000070713, TiS + 6 4.203450184669, 4.340874999418, 4.484149808738, 4.618200182854, TiS + 7 4.987150106352, 5.137324826301, 5.297249706749, 5.582600440331, TiS + 8 5.834875046776, 6.000000000000, 17*0.0D+00/ TiS + DATA Q_TiS/ 070820 + 1 1.86822166D+00, 1.95232660D+00, 2.05915209D+00, 2.18578288D+00, TiS + 2 2.39177844D+00, 2.58177833D+00, 2.78775132D+00, 3.02685873D+00, TiS + 3 3.23504375D+00, 3.41805249D+00, 3.66074854D+00, 3.89162393D+00, TiS + 4 4.31854283D+00, 4.71003709D+00, 5.08529337D+00, 5.31147243D+00, TiS + 5 5.52821247D+00, 6.01895068D+00, 6.33940549D+00, 6.65793105D+00, TiS + 6 7.17972392D+00, 7.53587465D+00, 7.86740046D+00, 8.13400827D+00, TiS + 7 8.69028953D+00, 8.87181146D+00, 9.05297420D+00, 9.36214642D+00, TiS + 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00, 4.279 / TiS + DATA TQ_CrS/ 070820 + 1 1.000000000000, 1.300700060088, 1.850649915324, 2.116675113850, CrS + 2 2.261050049035, 2.490199824639, 2.639800297671, 2.792974641935, CrS + 3 3.298874951156, 3.528250031802, 3.769225295452, 3.890350297296, CrS + 4 4.009275081105, 4.339675068625, 4.510000229761, 4.675100189429, CrS + 5 4.851250170731, 5.101050194076, 5.326050035644, 5.585125013815, CrS + 6 5.808525114678, 5.926549929076, 6.000000000000, 24*0.0D+00/ CrS + DATA Q_CrS/ 070820 + 1 1.54086976D+00, 1.83946468D+00, 2.38790347D+00, 2.65416814D+00, CrS + 2 2.80140570D+00, 3.05286280D+00, 3.23854562D+00, 3.45062674D+00, CrS + 3 4.29051526D+00, 4.72299439D+00, 5.20949515D+00, 5.46998141D+00, CrS + 4 5.73468958D+00, 6.47241241D+00, 6.82463859D+00, 7.13408007D+00, CrS + 5 7.42818660D+00, 7.79134040D+00, 8.07916200D+00, 8.38128633D+00, CrS + 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00, CrS + 7 3.374 / CrS + DATA TQ_CuS/ 070820 + 1 1.000000000000, 1.096699836590, 1.252275061566, 1.692675115283, CuS + 2 1.822475250209, 1.959375033160, 2.076975229630, 2.227749902995, CuS + 3 2.327125257811, 2.436325179385, 2.574124966500, 2.764200179270, CuS + 4 2.922124722605, 3.103424793974, 3.290149948136, 3.472699877482, CuS + 5 3.735224703373, 3.848725103802, 3.962649637055, 4.137299841677, CuS + 6 4.264650263702, 4.372125334216, 4.479199687264, 4.648274900381, CuS + 7 4.869050058906, 5.041699689860, 5.234999657221, 5.499525094491, CuS + 8 5.728374832890, 5.898674852935, 6.000000000000, 16*0.0D+00/ CuS + DATA Q_CuS/ 070820 + 1 1.88205231D+00, 1.97562550D+00, 2.12742065D+00, 2.56222222D+00, CuS + 2 2.69128988D+00, 2.82858293D+00, 2.95011528D+00, 3.11932702D+00, CuS + 3 3.24496959D+00, 3.39950054D+00, 3.61909449D+00, 3.95760828D+00, CuS + 4 4.25877159D+00, 4.61651839D+00, 4.99265490D+00, 5.36631793D+00, CuS + 5 5.92164347D+00, 6.17432674D+00, 6.43586841D+00, 6.83918702D+00, CuS + 6 7.12038377D+00, 7.34058713D+00, 7.54060335D+00, 7.81692745D+00, CuS + 7 8.12094068D+00, 8.33165552D+00, 8.55296938D+00, 8.84218542D+00, CuS + 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00, CuS + 9 2.796 / CuS + DATA TQ_GeS/ 070820 + 1 1.000000000000, 1.138599840225, 1.362625160538, 1.851099921023, GeS + 2 2.003974901572, 2.146250235652, 2.363175073177, 2.501624728420, GeS + 3 2.680200274529, 2.857425068923, 3.164700000042, 3.481874950945, GeS + 4 3.613300050329, 3.735824827240, 3.845600169103, 3.961874714208, GeS + 5 4.057749932010, 4.159549922143, 4.299975204610, 4.373025325652, GeS + 6 4.452575328537, 4.599300243124, 4.742875236297, 5.047999765184, GeS + 7 5.195099724633, 5.339800101963, 5.605574681342, 5.847099925701, GeS + 8 5.940349655064, 6.000000000000, 17*0.0D+00/ GeS + DATA Q_GeS/ 070820 + 1 1.57594567D+00, 1.71348945D+00, 1.93639049D+00, 2.42379824D+00, GeS + 2 2.57667316D+00, 2.71999192D+00, 2.94820510D+00, 3.10816206D+00, GeS + 3 3.33936826D+00, 3.59878307D+00, 4.10977402D+00, 4.69646922D+00, GeS + 4 4.95299371D+00, 5.19933282D+00, 5.42836781D+00, 5.68666252D+00, GeS + 5 5.91957231D+00, 6.19012610D+00, 6.58743875D+00, 6.79291629D+00, GeS + 6 7.00756993D+00, 7.36648598D+00, 7.66723929D+00, 8.17400448D+00, GeS + 7 8.37587017D+00, 8.55861508D+00, 8.86909915D+00, 9.13439294D+00, GeS + 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00, 5.476 / GeS + DATA TQ_AsS/ 070820 + 1 1.000000000000, 1.150675113659, 1.414649943354, 1.854224984004, AsS + 2 2.005125102688, 2.148924797364, 2.356374833867, 2.498175288810, AsS + 3 2.653325008918, 2.805675183831, 3.094825232240, 3.408950019304, AsS + 4 3.526099851356, 3.645725319634, 3.752949673628, 3.870975094666, AsS + 5 3.987675178250, 4.099425270156, 4.275099645999, 4.403649962554, AsS + 6 4.542674565592, 4.671299865470, 5.008849983610, 5.159824863799, AsS + 7 5.312549985976, 5.588574850450, 5.821174944394, 5.931450063456, AsS + 8 6.000000000000, 18*0.0D+00/ AsS + DATA Q_AsS/ 070820 + 1 2.19375155D+00, 2.33995394D+00, 2.59901731D+00, 3.03490357D+00, AsS + 2 3.18535317D+00, 3.33001525D+00, 3.54823846D+00, 3.71207462D+00, AsS + 3 3.91155211D+00, 4.12987655D+00, 4.59924874D+00, 5.17073457D+00, AsS + 4 5.39641228D+00, 5.63405801D+00, 5.85567581D+00, 6.11479269D+00, AsS + 5 6.39353188D+00, 6.68303159D+00, 7.16047916D+00, 7.49586293D+00, AsS + 6 7.81995261D+00, 8.07769922D+00, 8.60044395D+00, 8.79075873D+00, AsS + 7 8.97042761D+00, 9.27803366D+00, 9.52749653D+00, 9.64362157D+00, AsS + 8 9.71524442D+00, 18*0.0D+00, 3.876 / AsS + DATA TQ_SeS/ 070820 + 1 1.000000000000, 1.154975199169, 1.514149844284, 1.686774967158, SeS + 2 1.878475080888, 2.030974937602, 2.267124997347, 2.606824938261, SeS + 3 2.819549777406, 3.053324950047, 3.320024703276, 3.472224879505, SeS + 4 3.613849964271, 3.737675144455, 3.871075115354, 3.974375251634, SeS + 5 4.086049868657, 4.243850099894, 4.325324873211, 4.412325344433, SeS + 6 4.547174730867, 4.679150123866, 4.865574892413, 5.059000208552, SeS + 7 5.201500142828, 5.343724992460, 5.567300079925, 5.856499854301, SeS + 8 6.000000000000, 18*0.0D+00/ SeS + DATA Q_SeS/ 070820 + 1 2.07030938D+00, 2.22416962D+00, 2.58194741D+00, 2.75515049D+00, SeS + 2 2.95417545D+00, 3.12489167D+00, 3.41941823D+00, 3.90934313D+00, SeS + 3 4.25628495D+00, 4.66826368D+00, 5.16836600D+00, 5.46525301D+00, SeS + 4 5.74870724D+00, 6.00382923D+00, 6.29247118D+00, 6.53288739D+00, SeS + 5 6.81290822D+00, 7.22953245D+00, 7.44221865D+00, 7.65970595D+00, SeS + 6 7.96858833D+00, 8.23361675D+00, 8.54972392D+00, 8.82244909D+00, SeS + 7 9.00005219D+00, 9.16566756D+00, 9.41311033D+00, 9.72113003D+00, SeS + 8 9.87088957D+00, 18*0.0D+00, 3.849 / SeS + DATA TQ_SrS/ 070820 + 1 1.000000000000, 1.331824971257, 1.734525127089, 1.869449873991, SrS + 2 1.996624927819, 2.313674804704, 2.490774946022, 2.668324726741, SrS + 3 2.969500162522, 3.292774603802, 3.555600210253, 3.797574675980, SrS + 4 3.924800146705, 4.053349946027, 4.258599930061, 4.377524591647, SrS + 5 4.505025103068, 4.627074658431, 4.823075139799, 4.962124693452, SrS + 6 5.115949971234, 5.266500093234, 5.565424664854, 5.770975278432, SrS + 7 5.913675178773, 6.000000000000, 21*0.0D+00/ SrS + DATA Q_SrS/ 070820 + 1 1.76355357D+00, 2.09405925D+00, 2.49613322D+00, 2.63119979D+00, SrS + 2 2.75972227D+00, 3.10574136D+00, 3.33211798D+00, 3.58901728D+00, SrS + 3 4.08527296D+00, 4.67992550D+00, 5.19887028D+00, 5.71279485D+00, SrS + 4 6.00629657D+00, 6.32047352D+00, 6.83601976D+00, 7.12184062D+00, SrS + 5 7.40287773D+00, 7.64291438D+00, 7.97513715D+00, 8.18118181D+00, SrS + 6 8.39009560D+00, 8.58104749D+00, 8.93343486D+00, 9.16148737D+00, SrS + 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00, 3.456 / SrS + DATA TQ_YS/ 070820 + 1 1.000000000000, 1.347474858370, 1.750199993599, 1.909599823036, YS + 2 2.055550210450, 2.294700014269, 2.434250248303, 2.590300109457, YS + 3 2.733549888462, 3.048574882199, 3.268475131731, 3.386749923193, YS + 4 3.494175035003, 3.656450029684, 3.762774856416, 3.872100327402, YS + 5 3.981374833016, 4.126899680696, 4.288500199742, 4.472874925984, YS + 6 4.651925043512, 4.963474828509, 5.120224939282, 5.296149891978, YS + 7 5.583700254275, 5.838674863188, 5.936700127090, 6.000000000000, YS + 8 19*0.0D+00/ YS + DATA Q_YS/ 070820 + 1 2.06277603D+00, 2.40886180D+00, 2.81090421D+00, 2.97024797D+00, YS + 2 3.11698707D+00, 3.36805674D+00, 3.52965772D+00, 3.73039026D+00, YS + 3 3.93475615D+00, 4.44345705D+00, 4.83409251D+00, 5.05258245D+00, YS + 4 5.25584620D+00, 5.57614596D+00, 5.80002460D+00, 6.04496378D+00, YS + 5 6.30304595D+00, 6.65678494D+00, 7.04231550D+00, 7.44796857D+00, YS + 6 7.79539275D+00, 8.29923479D+00, 8.51603165D+00, 8.73935106D+00, YS + 7 9.07399862D+00, 9.35164049D+00, 9.45543932D+00, 9.52183829D+00, YS + 8 19*0.0D+00, 5.426 / YS + DATA TQ_SnS/ 070820 + 1 1.000000000000, 1.371524926496, 1.798000144057, 1.949499890314, SnS + 2 2.089224975517, 2.289774985578, 2.438774777720, 2.660299922702, SnS + 3 2.872300368777, 3.153000076892, 3.427049855371, 3.555800176383, SnS + 4 3.682399891709, 3.776399927095, 3.893900230838, 3.977874908857, SnS + 5 4.065799739455, 4.207400438402, 4.279149882262, 4.357525055577, SnS + 6 4.443799884406, 4.532225222144, 4.713999947854, 4.856274818820, SnS + 7 5.008774968055, 5.161425139725, 5.307074955138, 5.587574638763, SnS + 8 5.841499884104, 5.937824940813, 6.000000000000, 16*0.0D+00/ SnS + DATA Q_SnS/ 070820 + 1 1.70939257D+00, 2.07929870D+00, 2.50507766D+00, 2.65664656D+00, SnS + 2 2.79765255D+00, 3.00908673D+00, 3.18171197D+00, 3.47495636D+00, SnS + 3 3.79831645D+00, 4.27903904D+00, 4.78998279D+00, 5.04124912D+00, SnS + 4 5.29671144D+00, 5.49633866D+00, 5.77080254D+00, 5.99350051D+00, SnS + 5 6.25277931D+00, 6.70351126D+00, 6.93163055D+00, 7.17087144D+00, SnS + 6 7.41702925D+00, 7.64821155D+00, 8.05835595D+00, 8.32748909D+00, SnS + 7 8.57786683D+00, 8.79985600D+00, 8.99283083D+00, 9.33104585D+00, SnS + 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00, SnS + 9 4.786 / SnS + DATA TQ_TeS/ 070820 + 1 1.000000000000, 1.364599846834, 1.790124975528, 1.936874999487, TeS + 2 2.073675032226, 2.413150272332, 2.618225174523, 2.810200383053, TeS + 3 3.069999694517, 3.363025098885, 3.486124889543, 3.614174913419, TeS + 4 3.707100358932, 3.816624921246, 3.898599847146, 3.985049659941, TeS + 5 4.125999824935, 4.196850096691, 4.274074782467, 4.359774689243, TeS + 6 4.447775172554, 4.629975126586, 4.758599931942, 4.899949606953, TeS + 7 5.051524933289, 5.205199976671, 5.660725007605, 5.870600016915, TeS + 8 5.949249940070, 6.000000000000, 17*0.0D+00/ TeS + DATA Q_TeS/ 070820 + 1 1.72449499D+00, 2.08755089D+00, 2.51239592D+00, 2.65922565D+00, TeS + 2 2.79728943D+00, 3.16901694D+00, 3.43686098D+00, 3.72352346D+00, TeS + 3 4.15876610D+00, 4.69785599D+00, 4.93617085D+00, 5.19184270D+00, TeS + 4 5.38538160D+00, 5.63115454D+00, 5.83503535D+00, 6.07071027D+00, TeS + 5 6.48138754D+00, 6.68680615D+00, 6.90193438D+00, 7.12592211D+00, TeS + 6 7.33823255D+00, 7.72505316D+00, 7.96359657D+00, 8.20176434D+00, TeS + 7 8.43616378D+00, 8.65636243D+00, 9.23300854D+00, 9.47199131D+00, TeS + 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00, 3.415 / TeS + DATA TQ_BaS/ 070820 + 1 1.000000000000, 1.348699886240, 1.726749952094, 1.868374854384, BaS + 2 1.999499989061, 2.179125120783, 2.325900004870, 2.554700235589, BaS + 3 2.789125120442, 3.030824919618, 3.256399873980, 3.358324944167, BaS + 4 3.457725429500, 3.589049955732, 3.661600192121, 3.730349632597, BaS + 5 3.794524985632, 3.896925126791, 3.980549664589, 4.063949757317, BaS + 6 4.145550361864, 4.248050350373, 4.355599676853, 4.569074841679, BaS + 7 4.723925160620, 4.893900224302, 5.061275206004, 5.229774584545, BaS + 8 5.551449941167, 5.861725025133, 5.944749734512, 6.000000000000, BaS + 9 15*0.0D+00/ BaS + DATA Q_BaS/ 070820 + 1 1.83070475D+00, 2.17823928D+00, 2.55579981D+00, 2.69761002D+00, BaS + 2 2.83032176D+00, 3.02017846D+00, 3.18979704D+00, 3.49236519D+00, BaS + 3 3.85241216D+00, 4.26683979D+00, 4.68251877D+00, 4.87799321D+00, BaS + 4 5.07526788D+00, 5.35920892D+00, 5.53788575D+00, 5.72674876D+00, BaS + 5 5.91984527D+00, 6.25116809D+00, 6.52884077D+00, 6.80041256D+00, BaS + 6 7.05434802D+00, 7.35175893D+00, 7.63563420D+00, 8.11621033D+00, BaS + 7 8.40545790D+00, 8.67941191D+00, 8.91709676D+00, 9.13435936D+00, BaS + 8 9.51144819D+00, 9.84866993D+00, 9.93630281D+00, 9.99418315D+00, BaS + 9 15*0.0D+00, 4.286 / BaS + DATA TQ_LaS/ 070820 + 1 1.000000000000, 1.363150077148, 1.779800213872, 1.923775158812, LaS + 2 2.058625136265, 2.393850210488, 2.579574998470, 2.768100050127, LaS + 3 3.039775016587, 3.206150165431, 3.365724905152, 3.495875075718, LaS + 4 3.613175069887, 3.884875212876, 4.027400131954, 4.152300100269, LaS + 5 4.251124816633, 4.352449987699, 4.484399766180, 4.602299993600, LaS + 6 4.717774777679, 5.069199829390, 5.206975333248, 5.354874554310, LaS + 7 5.614624842190, 5.863550010936, 6.000000000000, 20*0.0D+00/ LaS + DATA Q_LaS/ 070820 + 1 2.07819211D+00, 2.43998044D+00, 2.85603797D+00, 3.00010089D+00, LaS + 2 3.13617087D+00, 3.50223678D+00, 3.74175728D+00, 4.01814394D+00, LaS + 3 4.46749814D+00, 4.76552807D+00, 5.06368981D+00, 5.31497796D+00, LaS + 4 5.54907964D+00, 6.13886280D+00, 6.48692549D+00, 6.81644752D+00, LaS + 5 7.08844640D+00, 7.36756540D+00, 7.71244391D+00, 7.98913866D+00, LaS + 6 8.22679703D+00, 8.78219573D+00, 8.95641540D+00, 9.13056448D+00, LaS + 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00, LaS + 8 5.887 / LaS + DATA TQ_PbS/ 070820 + 1 1.000000000000, 1.364024938165, 1.765349877428, 1.911499884737, PbS + 2 2.046749777288, 2.232975015755, 2.382599726902, 2.618975047616, PbS + 3 2.856324825554, 3.108099982728, 3.348500075645, 3.470875105370, PbS + 4 3.589750106050, 3.670000059230, 3.800600086742, 3.877824644984, PbS + 5 3.956300213476, 4.110649799319, 4.185100409729, 4.266175150747, PbS + 6 4.361675007766, 4.460374986729, 4.659799895676, 4.808675131721, PbS + 7 4.968624975463, 5.126199787082, 5.278175044846, 5.574999821714, PbS + 8 5.851600110917, 5.941399876756, 6.000000000000, 16*0.0D+00/ PbS + DATA Q_PbS/ 070820 + 1 1.77960797D+00, 2.14227949D+00, 2.54303867D+00, 2.68932852D+00, PbS + 2 2.82607088D+00, 3.02274466D+00, 3.19593921D+00, 3.51030481D+00, PbS + 3 3.87773044D+00, 4.31323480D+00, 4.76120603D+00, 4.99951928D+00, PbS + 4 5.24035077D+00, 5.41255507D+00, 5.72560699D+00, 5.93903917D+00, PbS + 5 6.17919597D+00, 6.69196705D+00, 6.93968784D+00, 7.19868382D+00, PbS + 6 7.48321967D+00, 7.75091836D+00, 8.21193911D+00, 8.49653630D+00, PbS + 7 8.75972661D+00, 8.98808634D+00, 9.18817438D+00, 9.54296129D+00, PbS + 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00, PbS + 9 4.076 / PbS + DATA TQ_BiS/ 070820 + 1 1.000000000000, 1.109450123261, 1.279075197523, 1.756800155838, BiS + 2 1.891874908146, 2.017249969167, 2.336999709109, 2.505649995956, BiS + 3 2.674750130171, 2.937849930183, 3.096525015674, 3.255899955439, BiS + 4 3.373325276986, 3.494000064643, 3.601375157001, 3.723525062237, BiS + 5 3.834800078673, 3.940274661280, 4.107049968517, 4.244225037370, BiS + 6 4.405249780166, 4.554625225964, 4.922474654366, 5.080900118365, BiS + 7 5.251199788189, 5.520800317615, 5.803424967686, 5.924200016426, BiS + 8 6.000000000000, 18*0.0D+00/ BiS + DATA Q_BiS/ 070820 + 1 2.40220890D+00, 2.50958230D+00, 2.67686714D+00, 3.15138394D+00, BiS + 2 3.28628164D+00, 3.41275136D+00, 3.76141688D+00, 3.97644138D+00, BiS + 3 4.21930588D+00, 4.64622822D+00, 4.92688578D+00, 5.22249842D+00, BiS + 4 5.44810546D+00, 5.68760113D+00, 5.91024137D+00, 6.18177947D+00, BiS + 5 6.45365989D+00, 6.73422404D+00, 7.20075476D+00, 7.57067571D+00, BiS + 6 7.95520076D+00, 8.25435873D+00, 8.80445062D+00, 8.99441071D+00, BiS + 7 9.18582474D+00, 9.47667542D+00, 9.77350787D+00, 9.89859409D+00, BiS + 8 9.97665925D+00, 18*0.0D+00, 3.216 / BiS + DATA TQ_LiCl/ 070820 + 1 1.000000000000, 1.064500046996, 1.164599963499, 1.448325099144, LiCl + 2 1.960775070286, 2.096000100556, 2.224875366282, 2.537750348511, LiCl + 3 2.724575277238, 2.898699831470, 3.117000189395, 3.320624831207, LiCl + 4 3.508599933336, 3.677824823114, 3.765325277491, 3.848650088173, LiCl + 5 3.978299837547, 4.072550227980, 4.169499981402, 4.265625238774, LiCl + 6 4.433875174298, 4.616500092541, 4.833975223661, 4.928775049368, LiCl + 7 5.024224749840, 5.209525130021, 5.267599950306, 5.325374891881, LiCl + 8 5.512399805313, 5.589900130935, 5.674750138733, 5.780999931394, LiCl + 9 5.877249631645, 5.952350302825, 5.981374835708, 6.000000000000, LiCl + A 11*0.0D+00/ LiCl + DATA Q_LiCl/ 070820 + 1 1.01006999D+00, 1.07254410D+00, 1.17004621D+00, 1.44900583D+00, LiCl + 2 1.95812541D+00, 2.09333454D+00, 2.22371637D+00, 2.56744994D+00, LiCl + 3 2.80974098D+00, 3.06648856D+00, 3.42720955D+00, 3.79684496D+00, LiCl + 4 4.16402518D+00, 4.51924171D+00, 4.71419527D+00, 4.90635777D+00, LiCl + 5 5.20960301D+00, 5.42361861D+00, 5.63035979D+00, 5.81831351D+00, LiCl + 6 6.10610370D+00, 6.37091302D+00, 6.64722369D+00, 6.76081268D+00, LiCl + 7 6.87561669D+00, 7.13493362D+00, 7.23814506D+00, 7.35387139D+00, LiCl + 8 7.78755384D+00, 7.97251677D+00, 8.16702299D+00, 8.39362194D+00, LiCl + 9 8.58146936D+00, 8.71718896D+00, 8.76729515D+00, 8.79880087D+00, LiCl + A 11*0.0D+00, 4.804 / LiCl + DATA TQ_BeCl/ 070820 + 1 1.000000000000, 1.066600096237, 1.169375052706, 1.454974922236, BeCl + 2 1.928699800581, 2.222499835584, 2.386300005337, 2.641425107709, BeCl + 3 2.808900184121, 2.979649600701, 3.222399867697, 3.451800176973, BeCl + 4 3.560425335100, 3.670225021001, 3.876474744015, 3.974900365809, BeCl + 5 4.077800288859, 4.218099853640, 4.293324703272, 4.371275149374, BeCl + 6 4.462424640207, 4.548674923465, 4.709125190975, 4.973600088150, BeCl + 7 5.126249778562, 5.276724997810, 5.486299940517, 5.697525224707, BeCl + 8 5.883024813722, 5.954450021741, 6.000000000000, 16*0.0D+00/ BeCl + DATA Q_BeCl/ 070820 + 1 1.29785498D+00, 1.36229840D+00, 1.46233734D+00, 1.74303129D+00, BeCl + 2 2.21339515D+00, 2.50687878D+00, 2.67341806D+00, 2.95476015D+00, BeCl + 3 3.16747324D+00, 3.41252268D+00, 3.80674451D+00, 4.22058678D+00, BeCl + 4 4.42888703D+00, 4.64805840D+00, 5.09462260D+00, 5.33264319D+00, BeCl + 5 5.60051291D+00, 5.98290479D+00, 6.18662742D+00, 6.39096084D+00, BeCl + 6 6.61703141D+00, 6.81597064D+00, 7.14683031D+00, 7.60156644D+00, BeCl + 7 7.82853935D+00, 8.03496179D+00, 8.30100004D+00, 8.55041247D+00, BeCl + 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00, BeCl + 9 3.829 / BeCl + DATA TQ_BCl/ 070820 + 1 1.000000000000, 1.130650134194, 1.343225076987, 1.962675105595, BCl + 2 2.130749971755, 2.285099874191, 2.538350244203, 2.690999797443, BCl + 3 2.867625268220, 3.039550051683, 3.239849800199, 3.365699899766, BCl + 4 3.484524739278, 3.581050154392, 3.669399938818, 3.868950070949, BCl + 5 3.959050208889, 4.048999973065, 4.199974809199, 4.275524737281, BCl + 6 4.358399913114, 4.444949692234, 4.534075000703, 4.713924931673, BCl + 7 4.853649768060, 5.003599813464, 5.156975150413, 5.301949854791, BCl + 8 5.585000034390, 5.837549631591, 5.936400176792, 6.000000000000, BCl + 9 15*0.0D+00/ BCl + DATA Q_BCl/ 070820 + 1 1.02319202D+00, 1.15014388D+00, 1.35865842D+00, 1.97336475D+00, BCl + 2 2.14110192D+00, 2.29610143D+00, 2.56257141D+00, 2.74185477D+00, BCl + 3 2.97597800D+00, 3.23303370D+00, 3.56522278D+00, 3.78932285D+00, BCl + 4 4.01061134D+00, 4.19769362D+00, 4.37669223D+00, 4.83253112D+00, BCl + 5 5.07465503D+00, 5.34030400D+00, 5.81554964D+00, 6.05184237D+00, BCl + 6 6.30024804D+00, 6.54273813D+00, 6.77202779D+00, 7.17308595D+00, BCl + 7 7.43601962D+00, 7.68235991D+00, 7.90626475D+00, 8.09923516D+00, BCl + 8 8.44166997D+00, 8.72357076D+00, 8.83011977D+00, 8.89784629D+00, BCl + 9 15*0.0D+00, 5.319 / BCl + DATA TQ_NaCl/ 070820 + 1 1.000000000000, 1.237775131554, 1.697350241802, 1.908899808788, NaCl + 2 2.245825054256, 2.376574738782, 2.512299842927, 3.069699745579, NaCl + 3 3.310075397630, 3.507899788401, 3.646375208447, 3.776274899595, NaCl + 4 3.956200191811, 4.031250009404, 4.116400064935, 4.239724837161, NaCl + 5 4.350950221881, 4.560650308331, 4.711524791026, 4.918649795189, NaCl + 6 5.120424982623, 5.626924666926, 5.854549604042, 6.000000000000, NaCl + 7 23*0.0D+00/ NaCl + DATA Q_NaCl/ 070820 + 1 1.50961540D+00, 1.74550876D+00, 2.20351671D+00, 2.41554958D+00, NaCl + 2 2.77539581D+00, 2.93525235D+00, 3.11831750D+00, 4.03881554D+00, NaCl + 3 4.49899717D+00, 4.90261728D+00, 5.20190604D+00, 5.49730763D+00, NaCl + 4 5.91735511D+00, 6.08722581D+00, 6.27016300D+00, 6.51139622D+00, NaCl + 5 6.70359957D+00, 7.01081296D+00, 7.20147830D+00, 7.44205281D+00, NaCl + 6 7.66507495D+00, 8.20223747D+00, 8.43688367D+00, 8.58540872D+00, NaCl + 7 23*0.0D+00, 4.219 / NaCl + DATA TQ_MgCl/ 070820 + 1 1.000000000000, 1.117999844328, 1.307174886581, 1.738375049810, MgCl + 2 1.895724993691, 2.039750011432, 2.271900132831, 2.411025068923, MgCl + 3 2.573025148872, 2.730174594001, 2.982049977873, 3.263975123614, MgCl + 4 3.391525089477, 3.514450215621, 3.752249618585, 3.863325061291, MgCl + 5 3.978724766236, 4.128999910823, 4.297899730409, 4.468374931692, MgCl + 6 4.620249924604, 4.969875227466, 5.115724924003, 5.274224754644, MgCl + 7 5.568025034209, 5.782750218511, 5.917499535993, 6.000000000000, MgCl + 8 19*0.0D+00/ MgCl + DATA Q_MgCl/ 070820 + 1 1.76035881D+00, 1.87715382D+00, 2.06497620D+00, 2.49468713D+00, MgCl + 2 2.65191373D+00, 2.79680651D+00, 3.04100326D+00, 3.20248121D+00, MgCl + 3 3.41216962D+00, 3.63976442D+00, 4.04963448D+00, 4.56041232D+00, MgCl + 4 4.80620510D+00, 5.05178833D+00, 5.56074848D+00, 5.82094560D+00, MgCl + 5 6.10743194D+00, 6.49316471D+00, 6.91561510D+00, 7.30309634D+00, MgCl + 6 7.60516541D+00, 8.16472508D+00, 8.36059060D+00, 8.55910986D+00, MgCl + 7 8.90176088D+00, 9.13843754D+00, 9.28289355D+00, 9.37014235D+00, MgCl + 8 19*0.0D+00, 3.187 / MgCl + DATA TQ_AlCl/ 070820 + 1 1.000000000000, 1.126575035636, 1.328524895211, 1.794350057408, AlCl + 2 1.944450151494, 2.083125358412, 2.283800052761, 2.429150115086, AlCl + 3 2.635125220582, 2.850450305927, 3.098550075030, 3.392099988341, AlCl + 4 3.515175300047, 3.633024808774, 3.739599830070, 3.861750037592, AlCl + 5 3.953375193136, 4.050300138382, 4.191699935936, 4.265625238774, AlCl + 6 4.347524862251, 4.434075216989, 4.522724980194, 4.704949936925, AlCl + 7 4.993750083448, 5.300600077384, 5.584600102047, 5.838624852895, AlCl + 8 5.936750118807, 6.000000000000, 17*0.0D+00/ AlCl + DATA Q_AlCl/ 070820 + 1 1.46127605D+00, 1.58657686D+00, 1.78713798D+00, 2.25151050D+00, AlCl + 2 2.40160936D+00, 2.54153820D+00, 2.75317621D+00, 2.92153888D+00, AlCl + 3 3.19251925D+00, 3.51882852D+00, 3.94130069D+00, 4.49015816D+00, AlCl + 4 4.73389409D+00, 4.97596761D+00, 5.20582642D+00, 5.49176005D+00, AlCl + 5 5.72969093D+00, 6.00490530D+00, 6.43177006D+00, 6.65432234D+00, AlCl + 6 6.89204069D+00, 7.12855106D+00, 7.35280834D+00, 7.75716711D+00, AlCl + 7 8.27121108D+00, 8.70691614D+00, 9.05345097D+00, 9.33808081D+00, AlCl + 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00, 5.207 / AlCl + DATA TQ_SiCl/ 070820 + 1 1.000000000000, 1.080799941984, 1.210750043071, 1.484725134962, SiCl + 2 1.686374958267, 1.899700075725, 2.068025032791, 2.441299854858, SiCl + 3 2.656024942268, 2.996200149671, 3.309625329303, 3.461724753973, SiCl + 4 3.604224669911, 3.731124797435, 3.863625011761, 3.960974873821, SiCl + 5 4.064699622734, 4.217324757505, 4.293474735972, 4.375374926603, SiCl + 6 4.537525383304, 4.695999903632, 5.008699952501, 5.146975135969, SiCl + 7 5.308950184772, 5.512374809515, 5.748150304929, 5.899174769739, SiCl + 8 6.000000000000, 18*0.0D+00/ SiCl + DATA Q_SiCl/ 070820 + 1 1.75717111D+00, 1.83439351D+00, 1.95981524D+00, 2.22774898D+00, SiCl + 2 2.42778751D+00, 2.64871049D+00, 2.83964058D+00, 3.33452795D+00, SiCl + 3 3.66479925D+00, 4.24973817D+00, 4.83998972D+00, 5.14067842D+00, SiCl + 4 5.43125600D+00, 5.69980027D+00, 5.99695541D+00, 6.23276203D+00, SiCl + 5 6.50347982D+00, 6.92423689D+00, 7.13281588D+00, 7.34923113D+00, SiCl + 6 7.74296053D+00, 8.07859365D+00, 8.61659909D+00, 8.81647229D+00, SiCl + 7 9.03161739D+00, 9.28154953D+00, 9.55217747D+00, 9.71814119D+00, SiCl + 8 9.82660189D+00, 18*0.0D+00, 4.268 / SiCl + DATA TQ_PCl/ 070820 + 1 1.000000000000, 1.115324782829, 1.309149937628, 1.832249987395, PCl + 2 1.967350210148, 2.108524900057, 2.443724893254, 2.580174961663, PCl + 3 2.722924945135, 2.909474920366, 3.225000394214, 3.445624817525, PCl + 4 3.655099751210, 3.767774976471, 3.883674949001, 4.036825240228, PCl + 5 4.201150052546, 4.384800179268, 4.552274811372, 4.899099754162, PCl + 6 5.068249993840, 5.250349932160, 5.563924754186, 5.859449742833, PCl + 7 6.000000000000, 22*0.0D+00/ PCl + DATA Q_PCl/ 070820 + 1 1.74013839D+00, 1.85421694D+00, 2.04656790D+00, 2.56783696D+00, PCl + 2 2.70278768D+00, 2.84447128D+00, 3.20206110D+00, 3.36874862D+00, PCl + 3 3.56179746D+00, 3.84283122D+00, 4.37983320D+00, 4.79025859D+00, PCl + 4 5.20601738D+00, 5.44373968D+00, 5.69875505D+00, 6.04327388D+00, PCl + 5 6.40315518D+00, 6.77261669D+00, 7.07256555D+00, 7.59536213D+00, PCl + 6 7.81501946D+00, 8.03453961D+00, 8.38597047D+00, 8.69946148D+00, PCl + 7 8.84514400D+00, 22*0.0D+00, 3.178 / PCl + DATA TQ_KCl/ 070820 + 1 1.000000000000, 1.248574969720, 1.629500102488, 1.748199961057, KCl + 2 1.860425143148, 2.151499947231, 2.283700069394, 2.411425154193, KCl + 3 2.958175343868, 3.192125026529, 3.388124936200, 3.512249856601, KCl + 4 3.635725090756, 3.803499977199, 3.887474805488, 3.979774590058, KCl + 5 4.146575188164, 4.307899965594, 4.522225065270, 4.717324749350, KCl + 6 4.925250164669, 5.123275295662, 5.508024807089, 5.831850316431, KCl + 7 6.000000000000, 22*0.0D+00/ KCl + DATA Q_KCl/ 070820 + 1 1.73665814D+00, 1.98406792D+00, 2.36414865D+00, 2.48300469D+00, KCl + 2 2.59652675D+00, 2.91241734D+00, 3.07607349D+00, 3.24993922D+00, KCl + 3 4.15127792D+00, 4.59402481D+00, 4.98675271D+00, 5.24840035D+00, KCl + 4 5.51951462D+00, 5.89516152D+00, 6.07911012D+00, 6.27338997D+00, KCl + 5 6.59689144D+00, 6.87439707D+00, 7.19703782D+00, 7.45662217D+00, KCl + 6 7.70899567D+00, 7.93396555D+00, 8.34645509D+00, 8.68059303D+00, KCl + 7 8.85173948D+00, 22*0.0D+00, 4.436 / KCl + DATA TQ_CaCl/ 070820 + 1 1.000000000000, 1.325649837468, 1.706049945998, 1.851424925139, CaCl + 2 1.984475121668, 2.169674991713, 2.322250190310, 2.562275043671, CaCl + 3 2.796174873054, 3.057299913188, 3.311375198076, 3.436300198773, CaCl + 4 3.544750014180, 3.707475435766, 3.809075212643, 3.914200100230, CaCl + 5 4.019025265684, 4.167499550864, 4.243775112399, 4.323450056217, CaCl + 6 4.422399670083, 4.516700055049, 4.701575150339, 4.981624895057, CaCl + 7 5.294925069019, 5.579125081681, 5.822150142617, 5.931025132616, CaCl + 8 6.000000000000, 18*0.0D+00/ CaCl + DATA Q_CaCl/ 070820 + 1 1.96561842D+00, 2.28960112D+00, 2.66914482D+00, 2.81459794D+00, CaCl + 2 2.94915815D+00, 3.14505344D+00, 3.32232635D+00, 3.64361297D+00, CaCl + 3 4.00760101D+00, 4.46144729D+00, 4.93820321D+00, 5.18340691D+00, CaCl + 4 5.40343485D+00, 5.75635265D+00, 6.00045531D+00, 6.27840890D+00, CaCl + 5 6.57965024D+00, 7.02871804D+00, 7.25864719D+00, 7.49157090D+00, CaCl + 6 7.76521087D+00, 8.00678355D+00, 8.42449256D+00, 8.93800416D+00, CaCl + 7 9.39725564D+00, 9.75213000D+00, 1.00290828D+01, 1.01481437D+01, CaCl + 8 1.02223973D+01, 18*0.0D+00, 4.189 / CaCl + DATA TQ_ScCl/ 070820 + 1 1.000000000000, 1.132450168752, 1.345374788273, 1.777150140215, ScCl + 2 1.923250149249, 2.058875189419, 2.249550075414, 2.396075270082, ScCl + 3 2.621075106896, 2.838224780362, 3.086499795627, 3.314974587663, ScCl + 4 3.429575205714, 3.534999859658, 3.764700267453, 3.858349937503, ScCl + 5 3.954724976053, 4.099500286696, 4.178474983546, 4.258524914817, ScCl + 6 4.357325024390, 4.453550166185, 4.628124727363, 4.785474946586, ScCl + 7 4.941549910268, 5.103624764062, 5.259825205048, 5.561175221563, ScCl + 8 5.794499966676, 5.921774782570, 6.000000000000, 16*0.0D+00/ ScCl + DATA Q_ScCl/ 070820 + 1 1.61008897D+00, 1.74160409D+00, 1.95352357D+00, 2.38437442D+00, ScCl + 2 2.53056153D+00, 2.66758505D+00, 2.86881487D+00, 3.03829475D+00, ScCl + 3 3.33595142D+00, 3.66832686D+00, 4.09379340D+00, 4.51835170D+00, ScCl + 4 4.74207468D+00, 4.95636496D+00, 5.48356660D+00, 5.73955343D+00, ScCl + 5 6.02997940D+00, 6.49431791D+00, 6.74685315D+00, 6.99358570D+00, ScCl + 6 7.27851778D+00, 7.53098157D+00, 7.92396657D+00, 8.21617163D+00, ScCl + 7 8.46407560D+00, 8.69227374D+00, 8.89384089D+00, 9.25116082D+00, ScCl + 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00, ScCl + 9 3.375 / ScCl + DATA TQ_MnCl/ 070820 + 1 1.000000000000, 1.304624804417, 1.733000093532, 1.867724842528, MnCl + 2 1.994674887197, 2.306375075374, 2.483499902609, 2.659249981761, MnCl + 3 3.018275086197, 3.208775230213, 3.406625092079, 3.566574906149, MnCl + 4 3.722649872101, 3.844225100824, 3.988824979691, 4.100250353717, MnCl + 5 4.210050033495, 4.373125308488, 4.499575080593, 4.632649714287, MnCl + 6 4.758874989346, 4.915924813526, 5.079350029905, 5.354149675025, MnCl + 7 5.615999991314, 5.808625136361, 5.927474776367, 6.000000000000, MnCl + 8 19*0.0D+00/ MnCl + DATA Q_MnCl/ 070820 + 1 2.45266795D+00, 2.75547398D+00, 3.18274475D+00, 3.31752505D+00, MnCl + 2 3.44575984D+00, 3.78529326D+00, 4.01053162D+00, 4.26296172D+00, MnCl + 3 4.85466233D+00, 5.19790719D+00, 5.56781847D+00, 5.87374212D+00, MnCl + 4 6.17680436D+00, 6.41707860D+00, 6.71303264D+00, 6.95349198D+00, MnCl + 5 7.20199889D+00, 7.58135434D+00, 7.86848192D+00, 8.15129028D+00, MnCl + 6 8.39639205D+00, 8.67006588D+00, 8.92304262D+00, 9.29449450D+00, MnCl + 7 9.60773707D+00, 9.82298511D+00, 9.95160589D+00, 1.00289201D+01, MnCl + 8 19*0.0D+00, 3.456 / MnCl + DATA TQ_FeCl/ 070820 + 1 1.000000000000, 1.120974910658, 1.311599977373, 1.829549901107, FeCl + 2 1.946075193128, 2.054825261577, 2.337949725849, 2.490749940744, FeCl + 3 2.636649955038, 2.908050162446, 3.116750139029, 3.268475131731, FeCl + 4 3.407775231376, 3.524974612262, 3.640300279949, 4.000749871406, FeCl + 5 4.264925322710, 4.480399641361, 4.729874548006, 4.999100148077, FeCl + 6 5.287200324054, 5.568025034209, 5.817325091892, 5.929200130718, FeCl + 7 6.000000000000, 22*0.0D+00/ FeCl + DATA Q_FeCl/ 070820 + 1 2.70819034D+00, 2.82310894D+00, 3.00701098D+00, 3.51647818D+00, FeCl + 2 3.63251344D+00, 3.74222194D+00, 4.04959512D+00, 4.24032588D+00, FeCl + 3 4.44400336D+00, 4.88468724D+00, 5.28215200D+00, 5.60070203D+00, FeCl + 4 5.90784130D+00, 6.17116904D+00, 6.43061067D+00, 7.22267814D+00, FeCl + 5 7.76811397D+00, 8.16991712D+00, 8.57483256D+00, 8.94928474D+00, FeCl + 6 9.30122343D+00, 9.61557990D+00, 9.88128698D+00, 9.99800375D+00, FeCl + 7 1.00712888D+01, 22*0.0D+00, 3.367 / FeCl + DATA TQ_CuCl/ 070820 + 1 1.000000000000, 1.129325102610, 1.336400070512, 1.759200218366, CuCl + 2 1.903175156639, 2.036200109994, 2.219775202365, 2.370074903674, CuCl + 3 2.606624895325, 2.836849726199, 3.065124613803, 3.334900061437, CuCl + 4 3.445399769412, 3.561100223708, 3.657400225647, 3.783500095890, CuCl + 5 3.870474991228, 3.961799727509, 4.102474968842, 4.174900173449, CuCl + 6 4.255125115884, 4.344025067166, 4.434525313042, 4.618325161065, CuCl + 7 4.777275092545, 4.933625131134, 5.100700252721, 5.253324749686, CuCl + 8 5.559075217087, 5.831600264956, 5.934300264212, 6.000000000000, CuCl + 9 15*0.0D+00/ CuCl + DATA Q_CuCl/ 070820 + 1 1.60070521D+00, 1.72909458D+00, 1.93515800D+00, 2.35701072D+00, CuCl + 2 2.50111183D+00, 2.63569398D+00, 2.82984972D+00, 3.00419998D+00, CuCl + 3 3.31981304D+00, 3.67696827D+00, 4.07128600D+00, 4.57645780D+00, CuCl + 4 4.79432872D+00, 5.03156599D+00, 5.24140865D+00, 5.54936429D+00, CuCl + 5 5.79517602D+00, 6.08498964D+00, 6.56823521D+00, 6.81623628D+00, CuCl + 6 7.07870048D+00, 7.34799023D+00, 7.59587356D+00, 8.02114071D+00, CuCl + 7 8.31980117D+00, 8.56965620D+00, 8.80480665D+00, 9.00081037D+00, CuCl + 8 9.36067111D+00, 9.65941641D+00, 9.76865998D+00, 9.83784307D+00, CuCl + 9 15*0.0D+00, 3.866 / CuCl + DATA TQ_ZnCl/ 070820 + 1 1.000000000000, 1.317700117318, 1.730925043698, 1.870399891411, ZnCl + 2 2.000499916379, 2.325174855171, 2.518875224127, 2.715650053680, ZnCl + 3 3.005974946608, 3.173374853117, 3.341699874209, 3.486775023844, ZnCl + 4 3.622625411653, 3.900199661704, 4.026199882882, 4.143800194205, ZnCl + 5 4.333825247338, 4.472799910344, 4.614499860544, 4.744924890988, ZnCl + 6 5.033625088179, 5.175750045992, 5.340400075905, 5.594400131644, ZnCl + 7 5.804625226276, 5.925550094168, 6.000000000000, 20*0.0D+00/ ZnCl + DATA Q_ZnCl/ 070820 + 1 1.90119593D+00, 2.21699174D+00, 2.62914714D+00, 2.76865846D+00, ZnCl + 2 2.90005584D+00, 3.25521166D+00, 3.50564141D+00, 3.79609725D+00, ZnCl + 3 4.28100096D+00, 4.58355057D+00, 4.90036175D+00, 5.18215455D+00, ZnCl + 4 5.45376236D+00, 6.04493424D+00, 6.33773306D+00, 6.62636232D+00, ZnCl + 5 7.10758684D+00, 7.44828035D+00, 7.76875711D+00, 8.03464107D+00, ZnCl + 6 8.53164095D+00, 8.73983860D+00, 8.95981443D+00, 9.26818305D+00, ZnCl + 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00, ZnCl + 8 2.320 / ZnCl + DATA TQ_GaCl/ 070820 + 1 1.000000000000, 1.322850158144, 1.709375030136, 1.851649927989, GaCl + 2 1.982800081009, 2.164200085176, 2.309800385522, 2.523799818933, GaCl + 3 2.746400188667, 3.029224874663, 3.339625083110, 3.478199845473, GaCl + 4 3.610424745140, 3.725950220361, 3.846350042556, 3.939449693565, GaCl + 5 4.038700184684, 4.182699928491, 4.255700016767, 4.335274999028, GaCl + 6 4.416624700283, 4.500249967876, 4.668924851154, 4.810900266808, GaCl + 7 4.973600088150, 5.125999821162, 5.284649901123, 5.576900219335, GaCl + 8 5.844450151266, 5.938649804396, 6.000000000000, 16*0.0D+00/ GaCl + DATA Q_GaCl/ 070820 + 1 1.67048817D+00, 1.99173340D+00, 2.37748393D+00, 2.51990830D+00, GaCl + 2 2.65264527D+00, 2.84454190D+00, 3.01310143D+00, 3.29518682D+00, GaCl + 3 3.63417535D+00, 4.12024047D+00, 4.70560791D+00, 4.98165732D+00, GaCl + 4 5.25486805D+00, 5.50504194D+00, 5.78568879D+00, 6.02492468D+00, GaCl + 5 6.30508132D+00, 6.73970736D+00, 6.95877423D+00, 7.18784408D+00, GaCl + 6 7.40742951D+00, 7.61602646D+00, 7.98571065D+00, 8.25169822D+00, GaCl + 7 8.51782625D+00, 8.73937510D+00, 8.94946664D+00, 9.30023318D+00, GaCl + 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00, GaCl + 9 4.746 / GaCl + DATA TQ_GeCl/ 070820 + 1 1.000000000000, 1.125000009550, 1.322025202674, 1.795850090402, GeCl + 2 1.953824885830, 2.115374836077, 2.369649944674, 2.499450074248, GeCl + 3 2.633724969760, 2.731849937113, 2.825899998331, 3.054650225958, GeCl + 4 3.175200160107, 3.298749924721, 3.447025116891, 3.575099822462, GeCl + 5 3.708300311128, 3.822900151207, 3.991125019783, 4.183050004255, GeCl + 6 4.319299823272, 4.471400038181, 4.615699922674, 4.770125423516, GeCl + 7 4.968074864582, 5.113724985304, 5.365499876811, 5.612650157747, GeCl + 8 5.854124679809, 5.942925038267, 6.000000000000, 16*0.0D+00/ GeCl + DATA Q_GeCl/ 070820 + 1 1.97941377D+00, 2.10130209D+00, 2.29492009D+00, 2.76483626D+00, GeCl + 2 2.92283042D+00, 3.08831154D+00, 3.37599554D+00, 3.54684859D+00, GeCl + 3 3.74762129D+00, 3.91128306D+00, 4.08089467D+00, 4.53235110D+00, GeCl + 4 4.78316054D+00, 5.04391597D+00, 5.35864473D+00, 5.63116083D+00, GeCl + 5 5.91617664D+00, 6.16509349D+00, 6.54229426D+00, 6.98640402D+00, GeCl + 6 7.29827683D+00, 7.63125358D+00, 7.92645266D+00, 8.21817127D+00, GeCl + 7 8.55944677D+00, 8.79168183D+00, 9.16206344D+00, 9.49118861D+00, GeCl + 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00, GeCl + 9 3.997 / GeCl + DATA TQ_AsCl/ 070820 + 1 1.000000000000, 1.322100204158, 1.801949863194, 1.928624799169, AsCl + 2 2.049500087699, 2.359874667355, 2.509925231022, 2.651925028517, AsCl + 3 3.187475000874, 3.466449894981, 3.703200219940, 3.866200040104, AsCl + 4 4.033700079779, 4.178900072596, 4.591624885199, 4.746850275849, AsCl + 5 4.919800029769, 5.251374758548, 5.549300026359, 5.799099996849, AsCl + 6 5.922749710943, 6.000000000000, 25*0.0D+00/ AsCl + DATA Q_AsCl/ 070820 + 1 1.66904495D+00, 1.98950731D+00, 2.46838172D+00, 2.59516553D+00, AsCl + 2 2.71724989D+00, 3.05443756D+00, 3.24264729D+00, 3.44038590D+00, AsCl + 3 4.33320717D+00, 4.86125935D+00, 5.33582281D+00, 5.67927950D+00, AsCl + 4 6.03898384D+00, 6.34327684D+00, 7.12444891D+00, 7.38591394D+00, AsCl + 5 7.65569037D+00, 8.11307050D+00, 8.47319519D+00, 8.75222550D+00, AsCl + 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00, 4.585 / AsCl + DATA TQ_SeCl/ 070820 + 1 1.000000000000, 1.157249834683, 1.424550170436, 1.877925062666, SeCl + 2 2.121950295782, 2.456250195678, 2.581875313481, 2.718249907051, SeCl + 3 2.918474753660, 3.142199964170, 3.358674879376, 3.653300029038, SeCl + 4 3.957000365131, 4.171899758969, 4.430325253306, 4.651925043512, SeCl + 5 4.945649845242, 5.149724651192, 5.374775046103, 5.632224728797, SeCl + 6 5.827725290153, 5.934200243566, 6.000000000000, 24*0.0D+00/ SeCl + DATA Q_SeCl/ 070820 + 1 2.28044376D+00, 2.43391368D+00, 2.69722584D+00, 3.14756343D+00, SeCl + 2 3.39154914D+00, 3.74698087D+00, 3.89896390D+00, 4.08035328D+00, SeCl + 3 4.37771470D+00, 4.74708009D+00, 5.13172920D+00, 5.68274568D+00, SeCl + 4 6.26981699D+00, 6.69044141D+00, 7.18511909D+00, 7.57513708D+00, SeCl + 5 8.02451328D+00, 8.29710702D+00, 8.57104984D+00, 8.86190559D+00, SeCl + 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00, SeCl + 7 3.286 / SeCl + DATA TQ_BrCl/ 070820 + 1 1.000000000000, 1.345549794115, 1.786999885934, 1.925525096469, BrCl + 2 2.055600202415, 2.380874979489, 2.577500354997, 2.768100050127, BrCl + 3 3.022450066026, 3.255774975804, 3.359774675747, 3.462099692790, BrCl + 4 3.534025019907, 3.640600231708, 3.707650416558, 3.775399707095, BrCl + 5 3.944449787405, 4.023324918112, 4.107400040183, 4.196324985074, BrCl + 6 4.286275113091, 4.459975054300, 4.628674846051, 4.800775059366, BrCl + 7 4.972274888881, 5.140600236679, 5.702225293760, 5.885550129623, BrCl + 8 6.000000000000, 18*0.0D+00/ BrCl + DATA Q_BrCl/ 070820 + 1 1.66311472D+00, 2.00694728D+00, 2.44757183D+00, 2.58622052D+00, BrCl + 2 2.71767276D+00, 3.07386245D+00, 3.32895274D+00, 3.61134899D+00, BrCl + 3 4.03526063D+00, 4.46087658D+00, 4.66011540D+00, 4.86339912D+00, BrCl + 4 5.01412392D+00, 5.26168947D+00, 5.43992002D+00, 5.63958634D+00, BrCl + 5 6.18810544D+00, 6.44267705D+00, 6.69870876D+00, 6.94666619D+00, BrCl + 6 7.17181417D+00, 7.53957792D+00, 7.83189049D+00, 8.08885847D+00, BrCl + 7 8.32096118D+00, 8.53447145D+00, 9.18297690D+00, 9.38020190D+00, BrCl + 8 9.50104433D+00, 18*0.0D+00, 2.220 / BrCl + DATA TQ_RbCl/ 070820 + 1 1.000000000000, 1.267949951451, 1.538849933281, 1.667825021792, RbCl + 2 1.796850117739, 1.953974890014, 2.123250288024, 2.364699830950, RbCl + 3 2.602175008705, 2.818175010816, 3.045549995892, 3.270425390033, RbCl + 4 3.474600295349, 3.594125082798, 3.717224775300, 3.871325167073, RbCl + 5 4.032950207062, 4.125149961160, 4.214124980183, 4.383950003267, RbCl + 6 4.581575256953, 4.759675156339, 4.954724984426, 5.132624708442, RbCl + 7 5.620800063340, 5.851025201264, 6.000000000000, 20*0.0D+00/ RbCl + DATA Q_RbCl/ 070820 + 1 1.90229027D+00, 2.16943477D+00, 2.43997724D+00, 2.56922968D+00, RbCl + 2 2.70024423D+00, 2.86684945D+00, 3.06382661D+00, 3.38964973D+00, RbCl + 3 3.76242774D+00, 4.13819842D+00, 4.56270057D+00, 5.00800346D+00, RbCl + 4 5.44014702D+00, 5.71014524D+00, 5.99962823D+00, 6.36460269D+00, RbCl + 5 6.72469538D+00, 6.91040733D+00, 7.07352943D+00, 7.34252317D+00, RbCl + 6 7.60056221D+00, 7.80323165D+00, 8.01134229D+00, 8.19695692D+00, RbCl + 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00, RbCl + 8 4.379 / RbCl + DATA TQ_SrCl/ 070820 + 1 1.000000000000, 1.319075144396, 1.641874914696, 1.782774792079, SrCl + 2 1.910899863313, 2.087474615659, 2.238949953076, 2.359649706394, SrCl + 3 2.480424615994, 2.717624773356, 3.000224962371, 3.279149882129, SrCl + 4 3.422274707917, 3.551974871086, 3.702375306938, 3.801549926881, SrCl + 5 3.906625082645, 4.011749944730, 4.158200150919, 4.235149689510, SrCl + 6 4.314749615117, 4.414675022227, 4.509150051540, 4.689374697186, SrCl + 7 4.979999534541, 5.137324826301, 5.299925160964, 5.586224832753, SrCl + 8 5.843800006244, 5.938549820931, 6.000000000000, 16*0.0D+00/ SrCl + DATA Q_SrCl/ 070820 + 1 2.20039070D+00, 2.51851150D+00, 2.84087278D+00, 2.98198299D+00, SrCl + 2 3.11184191D+00, 3.29906065D+00, 3.47513540D+00, 3.62972484D+00, SrCl + 3 3.79826067D+00, 4.16702754D+00, 4.65800724D+00, 5.18001438D+00, SrCl + 4 5.45882808D+00, 5.71966074D+00, 6.04241739D+00, 6.27702304D+00, SrCl + 5 6.55101173D+00, 6.85004815D+00, 7.28920763D+00, 7.51911039D+00, SrCl + 6 7.74953584D+00, 8.02276059D+00, 8.26161182D+00, 8.66340390D+00, SrCl + 7 9.18548857D+00, 9.42093867D+00, 9.64067389D+00, 9.98883678D+00, SrCl + 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00, SrCl + 9 4.187 / SrCl + DATA TQ_YCl/ 070820 + 1 1.000000000000, 1.320550173493, 1.732400080064, 1.864899802120, YCl + 2 1.990249778736, 2.300225158625, 2.468124849162, 2.636350007276, YCl + 3 2.926075012272, 3.242500300715, 3.369699945838, 3.490049767926, YCl + 4 3.599950369991, 3.708150335458, 3.810200374846, 3.915824829585, YCl + 5 4.055525218191, 4.126249784869, 4.204649984341, 4.279174878032, YCl + 6 4.354949564449, 4.499050167561, 4.672349687001, 4.842774793849, YCl + 7 5.013600041947, 5.186250210015, 5.538450215997, 5.788150260993, YCl + 8 5.919199910598, 6.000000000000, 17*0.0D+00/ YCl + DATA Q_YCl/ 070820 + 1 1.78056824D+00, 2.09990211D+00, 2.51119766D+00, 2.64389939D+00, YCl + 2 2.77068025D+00, 3.10883279D+00, 3.32211653D+00, 3.56279018D+00, YCl + 3 4.03444773D+00, 4.61159348D+00, 4.85753067D+00, 5.09755379D+00, YCl + 4 5.32515700D+00, 5.56210657D+00, 5.80390860D+00, 6.07668238D+00, YCl + 5 6.45889022D+00, 6.65004395D+00, 6.85217931D+00, 7.03134224D+00, YCl + 6 7.19921826D+00, 7.48066460D+00, 7.76658621D+00, 8.01045208D+00, YCl + 7 8.23208063D+00, 8.44123834D+00, 8.83895293D+00, 9.10610766D+00, YCl + 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00, 5.365 / YCl + DATA TQ_AgCl/ 070820 + 1 1.000000000000, 1.300200139168, 1.649850093336, 1.794575060786, AgCl + 2 1.928974805755, 2.266400116301, 2.434800364419, 2.602849897044, AgCl + 3 2.880350048136, 3.176050011546, 3.451350081129, 3.698775024161, AgCl + 4 3.821525010654, 3.939024763862, 4.119549946623, 4.251674717179, AgCl + 5 4.404699777414, 4.546899777290, 4.883149819580, 5.205975132360, AgCl + 6 5.530074736071, 5.762924911129, 5.910249909837, 6.000000000000, AgCl + 7 23*0.0D+00/ AgCl + DATA Q_AgCl/ 070820 + 1 1.75579552D+00, 2.05474451D+00, 2.40375617D+00, 2.54852190D+00, AgCl + 2 2.68405379D+00, 3.05198815D+00, 3.26759355D+00, 3.50975640D+00, AgCl + 3 3.96262555D+00, 4.50022826D+00, 5.03915011D+00, 5.56016782D+00, AgCl + 4 5.83897941D+00, 6.12007207D+00, 6.56395020D+00, 6.87728624D+00, AgCl + 5 7.20923583D+00, 7.48323872D+00, 8.02378093D+00, 8.45515474D+00, AgCl + 6 8.84023857D+00, 9.09837116D+00, 9.25641951D+00, 9.35122644D+00, AgCl + 7 23*0.0D+00, 3.206 / AgCl + DATA TQ_CdCl/ 070820 + 1 1.000000000000, 1.301599917743, 1.641024890866, 1.784824832418, CdCl + 2 1.918325028011, 2.248050319542, 2.421549836825, 2.594525172448, CdCl + 3 2.890400284182, 3.222224896105, 3.397749981020, 3.551050023514, CdCl + 4 3.826825191528, 3.964775114316, 4.105424635780, 4.434750361068, CdCl + 5 4.551799893040, 4.676849883661, 4.876149807044, 5.117075207387, CdCl + 6 5.342024803787, 5.598825142881, 5.819274828495, 5.930575205845, CdCl + 7 6.000000000000, 22*0.0D+00/ CdCl + DATA Q_CdCl/ 070820 + 1 2.05569799D+00, 2.35601415D+00, 2.69475377D+00, 2.83856354D+00, CdCl + 2 2.97320581D+00, 3.33241294D+00, 3.55402620D+00, 3.80319754D+00, CdCl + 3 4.28673290D+00, 4.88997907D+00, 5.22660220D+00, 5.52876480D+00, CdCl + 4 6.09661103D+00, 6.39687477D+00, 6.71275419D+00, 7.44757772D+00, CdCl + 5 7.68897722D+00, 7.92827344D+00, 8.26890703D+00, 8.62370910D+00, CdCl + 6 8.91451242D+00, 9.21606845D+00, 9.45902865D+00, 9.57808713D+00, CdCl + 7 9.65144764D+00, 22*0.0D+00, 2.107 / CdCl + DATA TQ_InCl/ 070820 + 1 1.000000000000, 1.314800061372, 1.676924862147, 1.812324999740, InCl + 2 1.936925000816, 2.105349614183, 2.248750205615, 2.464750091975, InCl + 3 2.689024748006, 2.984024817836, 3.145675353805, 3.302374791377, InCl + 4 3.444949692847, 3.581900339729, 3.700549923320, 3.821600026672, InCl + 5 3.915399897832, 4.015200304954, 4.161200100380, 4.232550074580, InCl + 6 4.311200207368, 4.392724974690, 4.474425249209, 4.643575143187, InCl + 7 4.789700020197, 5.032150201043, 5.320924897945, 5.474850358516, InCl + 8 5.634250070606, 5.854299648611, 6.000000000000, 16*0.0D+00/ InCl + DATA Q_InCl/ 070820 + 1 1.80767694D+00, 2.12133560D+00, 2.48294098D+00, 2.61862986D+00, InCl + 2 2.74510104D+00, 2.92384220D+00, 3.08993002D+00, 3.37473674D+00, InCl + 3 3.71659204D+00, 4.22479696D+00, 4.52453272D+00, 4.82665817D+00, InCl + 4 5.11116012D+00, 5.39473819D+00, 5.65268950D+00, 5.93692804D+00, InCl + 5 6.18140458D+00, 6.47002970D+00, 6.92529586D+00, 7.14600435D+00, InCl + 6 7.37793945D+00, 7.60130282D+00, 7.80633176D+00, 8.17586008D+00, InCl + 7 8.44626539D+00, 8.81906307D+00, 9.17891017D+00, 9.35119199D+00, InCl + 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00, InCl + 9 4.386 / InCl + DATA TQ_SnCl/ 070820 + 1 1.000000000000, 1.131650153393, 1.360775150747, 1.735275143847, SnCl + 2 1.863050090066, 1.982625076761, 2.274999624521, 2.465200109290, SnCl + 3 2.670924922600, 2.798299834348, 2.941174835519, 3.087699663467, SnCl + 4 3.440699738546, 3.572725190251, 3.712724680983, 3.830725081811, SnCl + 5 3.946700040759, 4.121175122894, 4.267549948893, 4.416299753940, SnCl + 6 4.565524697729, 4.754349981705, 4.942325078715, 5.266350117791, SnCl + 7 5.572775173937, 5.814024748772, 5.928224925120, 6.000000000000, SnCl + 8 19*0.0D+00/ SnCl + DATA Q_SnCl/ 070820 + 1 2.40606679D+00, 2.53529570D+00, 2.76161442D+00, 3.13382073D+00, SnCl + 2 3.26156522D+00, 3.38273618D+00, 3.70375594D+00, 3.94854768D+00, SnCl + 3 4.25200551D+00, 4.45942582D+00, 4.71073248D+00, 4.99114774D+00, SnCl + 4 5.74841492D+00, 6.04853158D+00, 6.37349995D+00, 6.65598848D+00, SnCl + 5 6.94325719D+00, 7.38267746D+00, 7.73753659D+00, 8.07005027D+00, SnCl + 6 8.37080588D+00, 8.70694888D+00, 9.00005436D+00, 9.43510738D+00, SnCl + 7 9.79552031D+00, 1.00598752D+01, 1.01813489D+01, 1.02568227D+01, SnCl + 8 19*0.0D+00, 3.577 / SnCl + DATA TQ_SbCl/ 070820 + 1 1.000000000000, 1.351249944473, 1.766149895983, 1.907149842290, SbCl + 2 2.055175270716, 2.335549939619, 2.450899991304, 2.577525350702, SbCl + 3 2.679150124950, 2.774624684721, 2.998900187082, 3.163100273526, SbCl + 4 3.330124941302, 3.541374723189, 3.718975035925, 4.007374715534, SbCl + 5 4.113824978164, 4.214300018903, 4.369474965073, 4.480874742754, SbCl + 6 4.586699748921, 4.689224722402, 4.885725098872, 5.133474900457, SbCl + 7 5.353574770765, 5.603224848245, 5.820999908816, 5.931250096002, SbCl + 8 6.000000000000, 18*0.0D+00/ SbCl + DATA Q_SbCl/ 070820 + 1 2.27224697D+00, 2.62220215D+00, 3.03650613D+00, 3.17791160D+00, SbCl + 2 3.32914820D+00, 3.64543066D+00, 3.79786470D+00, 3.98666757D+00, SbCl + 3 4.15561378D+00, 4.32744546D+00, 4.76733258D+00, 5.10644930D+00, SbCl + 4 5.45573979D+00, 5.89812525D+00, 6.27142203D+00, 6.89649198D+00, SbCl + 5 7.13927335D+00, 7.37472412D+00, 7.74174506D+00, 7.99772620D+00, SbCl + 6 8.22812388D+00, 8.43644231D+00, 8.79324992D+00, 9.17496745D+00, SbCl + 7 9.46837649D+00, 9.76808407D+00, 1.00117187D+01, 1.01309427D+01, SbCl + 8 1.02042524D+01, 18*0.0D+00, 3.676 / SbCl + DATA TQ_ICl/ 070820 + 1 1.000000000000, 1.343849970920, 1.741899825171, 1.879350109877, ICl + 2 2.006649846116, 2.185500314797, 2.330525041179, 2.548099793920, ICl + 3 2.768550150742, 2.996425197356, 3.210100006501, 3.305775174760, ICl + 4 3.400049638309, 3.574574873126, 3.636324990720, 3.700599933830, ICl + 5 3.785449938024, 3.881449870618, 3.953675144895, 4.029374839711, ICl + 6 4.128024698737, 4.229649586272, 4.423074775181, 4.591699873283, ICl + 7 4.760500138883, 4.925975035636, 5.097649877096, 5.338424820606, ICl + 8 5.673449858834, 5.877849663249, 6.000000000000, 16*0.0D+00/ ICl + DATA Q_ICl/ 070820 + 1 1.78791242D+00, 2.13048656D+00, 2.52797449D+00, 2.66563800D+00, ICl + 2 2.79456501D+00, 2.98382479D+00, 3.15163140D+00, 3.43857043D+00, ICl + 3 3.77453672D+00, 4.16214608D+00, 4.55420083D+00, 4.73757508D+00, ICl + 4 4.92508190D+00, 5.32286856D+00, 5.49497092D+00, 5.69506879D+00, ICl + 5 5.98296378D+00, 6.31846571D+00, 6.56363327D+00, 6.80658659D+00, ICl + 6 7.09690221D+00, 7.36353370D+00, 7.78879670D+00, 8.09306773D+00, ICl + 7 8.35980627D+00, 8.59940304D+00, 8.83217251D+00, 9.13655000D+00, ICl + 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00, ICl + 9 2.136 / ICl + DATA TQ_CsCl/ 070820 + 1 1.000000000000, 1.553424793174, 1.772750055097, 1.962400101384, CsCl + 2 2.142975035535, 2.372700380032, 2.603849733985, 2.839224998484, CsCl + 3 3.110049667902, 3.321600039096, 3.503324749630, 3.618175180514, CsCl + 4 3.733799864748, 3.892174988361, 3.970225232416, 4.052449768074, CsCl + 5 4.149849650305, 4.241050016366, 4.412625360670, 4.609749705212, CsCl + 6 4.786300123036, 4.976425150563, 5.155224792661, 5.645750323601, CsCl + 7 5.857900006563, 6.000000000000, 21*0.0D+00/ CsCl + DATA Q_CsCl/ 070820 + 1 1.98668020D+00, 2.53920748D+00, 2.76087448D+00, 2.96386175D+00, CsCl + 2 3.18001616D+00, 3.49876052D+00, 3.86728925D+00, 4.28153616D+00, CsCl + 3 4.79445807D+00, 5.21924806D+00, 5.60726659D+00, 5.86829400D+00, CsCl + 4 6.14267133D+00, 6.52289007D+00, 6.70374568D+00, 6.88457292D+00, CsCl + 5 7.08257888D+00, 7.25077566D+00, 7.52474541D+00, 7.78599006D+00, CsCl + 6 7.99028908D+00, 8.19565234D+00, 8.38347304D+00, 8.89030950D+00, CsCl + 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00, 4.566 / CsCl + DATA TQ_BaCl/ 070820 + 1 1.000000000000, 1.312524989068, 1.620249894398, 1.756825156494, BaCl + 2 1.881250162034, 2.051824883098, 2.199424888336, 2.432349903116, BaCl + 3 2.665299913194, 2.927374798553, 3.177574774048, 3.309800366561, BaCl + 4 3.433775152820, 3.575224850198, 3.681350069134, 3.783350121675, BaCl + 5 3.885075227185, 4.036675208907, 4.116350054699, 4.197975153187, BaCl + 6 4.303775047399, 4.405899924854, 4.603199839147, 4.910725002800, BaCl + 7 5.083525289408, 5.256624850718, 5.567625102773, 5.863450028372, BaCl + 8 5.945424783754, 6.000000000000, 17*0.0D+00/ BaCl + DATA Q_BaCl/ 070820 + 1 2.28720737D+00, 2.59896256D+00, 2.90634689D+00, 3.04319522D+00, BaCl + 2 3.16944335D+00, 3.35041258D+00, 3.52160906D+00, 3.83123797D+00, BaCl + 3 4.19035897D+00, 4.64141160D+00, 5.10454846D+00, 5.35933755D+00, BaCl + 4 5.60653917D+00, 5.90824698D+00, 6.15887139D+00, 6.42521118D+00, BaCl + 5 6.71369492D+00, 7.16582820D+00, 7.40252518D+00, 7.63759335D+00, BaCl + 6 7.92537169D+00, 8.18151559D+00, 8.61438787D+00, 9.15284803D+00, BaCl + 7 9.40377425D+00, 9.63064622D+00, 9.99883121D+00, 1.03220145D+01, BaCl + 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00, 4.537 / BaCl + DATA TQ_YbCl/ 070820 + 1 1.000000000000, 1.314325046275, 1.646450006600, 1.777325144147, YbCl + 2 1.898800057398, 2.198300081034, 2.394450335718, 2.594675204426, YbCl + 3 2.876924674308, 3.041724694019, 3.205450019637, 3.341524904063, YbCl + 4 3.477000049662, 3.593775009128, 3.738849952558, 3.846400034120, YbCl + 5 3.958600285699, 4.103399814844, 4.180975140103, 4.267249978695, YbCl + 6 4.431475056351, 4.596549996837, 4.926299977793, 5.096075088545, YbCl + 7 5.265275293782, 5.572225160073, 5.864474849660, 6.000000000000, YbCl + 8 19*0.0D+00/ YbCl + DATA Q_YbCl/ 070820 + 1 2.28720737D+00, 2.60075959D+00, 2.93252975D+00, 3.06368113D+00, YbCl + 2 3.18689664D+00, 3.51587045D+00, 3.76922229D+00, 4.06507044D+00, YbCl + 3 4.53651981D+00, 4.83404254D+00, 5.14185272D+00, 5.40576140D+00, YbCl + 4 5.67632705D+00, 5.91840185D+00, 6.23812365D+00, 6.49463735D+00, YbCl + 5 6.78119555D+00, 7.16734599D+00, 7.37266360D+00, 7.59310804D+00, YbCl + 6 7.97800571D+00, 8.31394912D+00, 8.85807293D+00, 9.09208263D+00, YbCl + 7 9.30536535D+00, 9.65985241D+00, 9.97499077D+00, 1.01169331D+01, YbCl + 8 19*0.0D+00, 3.827 / YbCl + DATA TQ_AuCl/ 070820 + 1 1.000000000000, 1.359475128303, 1.729750016205, 1.865649800041, AuCl + 2 1.993499857730, 2.307374910537, 2.488649993679, 2.671324853715, AuCl + 3 2.962974728773, 3.293624785405, 3.419174913004, 3.549900175238, AuCl + 4 3.657450235961, 3.798449860624, 3.894750411459, 3.997825365274, AuCl + 5 4.138850095957, 4.303049895924, 4.472624873851, 4.644175269698, AuCl + 6 4.963349803202, 5.120149923029, 5.288600196137, 5.580575058926, AuCl + 7 5.845625170323, 5.939074734120, 6.000000000000, 20*0.0D+00/ AuCl + DATA Q_AuCl/ 070820 + 1 1.98617737D+00, 2.34480785D+00, 2.71472293D+00, 2.85078310D+00, AuCl + 2 2.98001661D+00, 3.32252604D+00, 3.55419439D+00, 3.81893462D+00, AuCl + 3 4.29835267D+00, 4.90157645D+00, 5.14225385D+00, 5.39900816D+00, AuCl + 4 5.61669416D+00, 5.91829059D+00, 6.14032728D+00, 6.39325332D+00, AuCl + 5 6.75358787D+00, 7.16445159D+00, 7.55121110D+00, 7.89397023D+00, AuCl + 6 8.41874064D+00, 8.63701911D+00, 8.85207127D+00, 9.19320698D+00, AuCl + 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00, AuCl + 8 2.856 / AuCl + DATA TQ_HgCl/ 070820 + 1 1.000000000000, 1.305674833448, 1.598424855988, 1.741599818105, HgCl + 2 1.873099942917, 2.200424886188, 2.395025446315, 2.582000339350, HgCl + 3 2.802924849412, 3.010875078002, 3.219425133654, 3.394300309090, HgCl + 4 3.508349881574, 3.611249916248, 3.720825115268, 3.830700076463, HgCl + 5 3.929525220910, 4.034799893099, 4.140750212865, 4.242400303696, HgCl + 6 4.401124860265, 4.528824929609, 4.627074658431, 4.724175214136, HgCl + 7 4.918174698298, 5.128274740027, 5.367750250868, 5.620324962502, HgCl + 8 5.812000083382, 5.928700025283, 6.000000000000, 16*0.0D+00/ HgCl + DATA Q_HgCl/ 070820 + 1 2.28720737D+00, 2.59212401D+00, 2.88452215D+00, 3.02780769D+00, HgCl + 2 3.16065495D+00, 3.51897514D+00, 3.77112858D+00, 4.04707205D+00, HgCl + 3 4.41054662D+00, 4.78163410D+00, 5.17561090D+00, 5.52183116D+00, HgCl + 4 5.75665042D+00, 5.97429950D+00, 6.20921707D+00, 6.44412215D+00, HgCl + 5 6.65363451D+00, 6.87773200D+00, 7.10934378D+00, 7.33975945D+00, HgCl + 6 7.70702872D+00, 7.99345584D+00, 8.20066621D+00, 8.39177227D+00, HgCl + 7 8.73312333D+00, 9.05150117D+00, 9.36823989D+00, 9.66843282D+00, HgCl + 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00, HgCl + 9 0.902 / HgCl + DATA TQ_TlCl/ 070820 + 1 1.000000000000, 1.269924980778, 1.647600023583, 1.768274940073, TlCl + 2 1.881900177957, 2.158925044099, 2.321650062396, 2.484124807544, TlCl + 3 2.816624939824, 3.146475215791, 3.412925305720, 3.651850027080, TlCl + 4 3.753974892290, 3.867975236223, 3.979999552305, 4.090350103601, TlCl + 5 4.193125001872, 4.328025250010, 4.468725006821, 4.819099848754, TlCl + 6 5.007799765847, 5.205675072093, 5.424550098141, 5.695174733110, TlCl + 7 5.875849852976, 6.000000000000, 21*0.0D+00/ TlCl + DATA Q_TlCl/ 070820 + 1 1.88395109D+00, 2.15301974D+00, 2.53021921D+00, 2.65121315D+00, TlCl + 2 2.76650480D+00, 3.06845067D+00, 3.27251493D+00, 3.50136854D+00, TlCl + 3 4.04069217D+00, 4.64481694D+00, 5.16892475D+00, 5.67017077D+00, TlCl + 4 5.89871696D+00, 6.16684169D+00, 6.44102479D+00, 6.71252877D+00, TlCl + 5 6.95597000D+00, 7.24827376D+00, 7.51303836D+00, 8.02439874D+00, TlCl + 6 8.24988343D+00, 8.47178710D+00, 8.70890692D+00, 8.99476609D+00, TlCl + 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00, 3.816 / TlCl + DATA TQ_PbCl/ 070820 + 1 1.000000000000, 1.093824989678, 1.242074798286, 1.596849822281, PbCl + 2 1.746674932072, 1.882400190206, 2.083225341988, 2.225825245153, PbCl + 3 2.429050095289, 2.626299787078, 2.854849557346, 3.105424626181, PbCl + 4 3.232099979232, 3.356824943256, 3.517674961032, 3.683525104128, PbCl + 5 3.854849578221, 4.019075276294, 4.162425360177, 4.450249855111, PbCl + 6 4.693150012909, 4.816599938559, 4.952400312858, 5.248450253895, PbCl + 7 5.550275129704, 5.808300065891, 5.925825048768, 6.000000000000, PbCl + 8 19*0.0D+00/ PbCl + DATA Q_PbCl/ 070820 + 1 2.49259818D+00, 2.58495419D+00, 2.73144120D+00, 3.08380290D+00, PbCl + 2 3.23324125D+00, 3.36987943D+00, 3.58105359D+00, 3.74541096D+00, PbCl + 3 4.01053152D+00, 4.30465990D+00, 4.68410434D+00, 5.13520845D+00, PbCl + 4 5.37377347D+00, 5.61542498D+00, 5.94043526D+00, 6.29780179D+00, PbCl + 5 6.69325841D+00, 7.08729747D+00, 7.42857178D+00, 8.07498622D+00, PbCl + 6 8.57027806D+00, 8.80008467D+00, 9.03389162D+00, 9.47977524D+00, PbCl + 7 9.86693732D+00, 1.01649734D+01, 1.02944141D+01, 1.03746479D+01, PbCl + 8 19*0.0D+00, 3.068 / PbCl + DATA TQ_AlSe/ 070820 + 1 1.000000000000, 1.363774977875, 1.759850235253, 1.907624782836, AlSe + 2 2.048699910702, 2.273649844337, 2.407775219798, 2.554375168962, AlSe + 3 2.699624872374, 2.982650048558, 3.272550037317, 3.534849884312, AlSe + 4 3.789450069458, 3.907400247703, 4.022300091297, 4.203525172148, AlSe + 5 4.349600288104, 4.510050221353, 4.655949930091, 4.843499947136, AlSe + 6 5.087499608233, 5.318774897510, 5.588574850450, 5.804925290923, AlSe + 7 5.925600085913, 6.000000000000, 21*0.0D+00/ AlSe + DATA Q_AlSe/ 070820 + 1 2.18589452D+00, 2.54859365D+00, 2.94418208D+00, 3.09197126D+00, AlSe + 2 3.23398913D+00, 3.47040796D+00, 3.62517353D+00, 3.81213380D+00, AlSe + 3 4.01750648D+00, 4.47015009D+00, 4.98831907D+00, 5.49047450D+00, AlSe + 4 6.00931760D+00, 6.26540315D+00, 6.52438425D+00, 6.94001990D+00, AlSe + 5 7.26587077D+00, 7.59954025D+00, 7.87477762D+00, 8.18925036D+00, AlSe + 6 8.54357744D+00, 8.83883207D+00, 9.15210240D+00, 9.38861679D+00, AlSe + 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00, 3.247 / AlSe + DATA TQ_SiSe/ 070820 + 1 1.000000000000, 1.138774844796, 1.363425033468, 1.850174909308, SiSe + 2 2.007149761994, 2.152025060983, 2.366875165709, 2.513374989950, SiSe + 3 2.724775317493, 2.930225256849, 3.198050138816, 3.455625066252, SiSe + 4 3.577775307746, 3.697025145878, 3.783075168948, 3.901249882483, SiSe + 5 3.983924826741, 4.069574778750, 4.210449966090, 4.281700107677, SiSe + 6 4.360049663211, 4.447150143620, 4.536400144282, 4.720250218813, SiSe + 7 4.860224707642, 5.011349999844, 5.164275077172, 5.309750351765, SiSe + 8 5.589925136227, 5.845600174469, 5.939299696915, 6.000000000000, SiSe + 9 15*0.0D+00/ SiSe + DATA Q_SiSe/ 070820 + 1 1.56356988D+00, 1.70125653D+00, 1.92474738D+00, 2.41040136D+00, SiSe + 2 2.56736930D+00, 2.71332935D+00, 2.93947675D+00, 3.10927406D+00, SiSe + 3 3.38801949D+00, 3.69902937D+00, 4.15403032D+00, 4.63070085D+00, SiSe + 4 4.86754653D+00, 5.10705096D+00, 5.28925656D+00, 5.56563188D+00, SiSe + 5 5.78641157D+00, 6.04093087D+00, 6.49306229D+00, 6.72162902D+00, SiSe + 6 6.96295639D+00, 7.21346059D+00, 7.44814102D+00, 7.86351457D+00, SiSe + 7 8.12777962D+00, 8.37532390D+00, 8.59699629D+00, 8.78902231D+00, SiSe + 8 9.12574386D+00, 9.41005036D+00, 9.51082269D+00, 9.57538273D+00, SiSe + 9 15*0.0D+00, 5.526 / SiSe + DATA TQ_GeSe/ 070820 + 1 1.000000000000, 1.357950101799, 1.749849985005, 1.889449848331, GeSe + 2 2.020350403626, 2.341774852862, 2.529674769193, 2.718825030050, GeSe + 3 3.027375135719, 3.192900043409, 3.358474916399, 3.498675213076, GeSe + 4 3.629049913210, 3.749525068565, 3.871800265339, 3.986224923009, GeSe + 5 4.095175222947, 4.270350393476, 4.406625086237, 4.551075017690, GeSe + 6 4.677624796891, 5.005949949463, 5.157100175967, 5.307524887316, GeSe + 7 5.589475040968, 5.821525015551, 5.931375075661, 6.000000000000, GeSe + 8 19*0.0D+00/ GeSe + DATA Q_GeSe/ 070820 + 1 1.86087160D+00, 2.21771453D+00, 2.60915344D+00, 2.74890551D+00, GeSe + 2 2.88120236D+00, 3.23270411D+00, 3.47480902D+00, 3.75226775D+00, GeSe + 3 4.26729390D+00, 4.56786813D+00, 4.88141580D+00, 5.15588511D+00, GeSe + 4 5.41896804D+00, 5.67130943D+00, 5.94241882D+00, 6.21688772D+00, GeSe + 5 6.49913134D+00, 6.97528962D+00, 7.33206269D+00, 7.67130257D+00, GeSe + 6 7.92975027D+00, 8.46321584D+00, 8.66605149D+00, 8.85305941D+00, GeSe + 7 9.17895957D+00, 9.43225516D+00, 9.54909661D+00, 9.62133078D+00, GeSe + 8 19*0.0D+00, 4.969 / GeSe + DATA TQ_KBr/ 070820 + 1 1.000000000000, 1.551624923532, 1.766199897142, 1.953999890711, KBr + 2 2.145175412922, 2.355649675614, 2.586624763890, 2.819549777406, KBr + 3 3.083075355218, 3.292549555730, 3.471300034264, 3.591799858071, KBr + 4 3.713724896721, 3.867775270126, 4.026925033363, 4.118450130943, KBr + 5 4.206125166142, 4.371950296160, 4.570249739636, 4.748975171696, KBr + 6 4.946425008513, 5.123850194295, 5.617075216032, 5.850950213048, KBr + 7 6.000000000000, 22*0.0D+00/ KBr + DATA Q_KBr/ 070820 + 1 1.93515252D+00, 2.48575372D+00, 2.70254150D+00, 2.90309439D+00, KBr + 2 3.13193932D+00, 3.42311965D+00, 3.78885701D+00, 4.19699561D+00, KBr + 3 4.69459426D+00, 5.11435010D+00, 5.49490249D+00, 5.76718374D+00, KBr + 4 6.05394020D+00, 6.41882430D+00, 6.77313857D+00, 6.95727268D+00, KBr + 5 7.11783250D+00, 7.38077078D+00, 7.64041666D+00, 7.84448148D+00, KBr + 6 8.05601019D+00, 8.24184906D+00, 8.75129895D+00, 8.98974886D+00, KBr + 7 9.14085175D+00, 22*0.0D+00, 3.876 / KBr + DATA TQ_SiTe/ 070820 + 1 1.000000000000, 1.384025204864, 1.798450151751, 1.942100113005, SiTe + 2 2.077475332903, 2.410699999641, 2.584775086453, 2.758074808775, SiTe + 3 3.078600174409, 3.422674707331, 3.570024691966, 3.704450017666, SiTe + 4 3.810900262604, 3.923249818911, 4.016975024902, 4.116900167296, SiTe + 5 4.254900114654, 4.327550328252, 4.405924930419, 4.557399888272, SiTe + 6 4.710000051927, 5.016075152887, 5.317775058762, 5.595350205404, SiTe + 7 5.845425203492, 5.939299696915, 6.000000000000, 20*0.0D+00/ SiTe + DATA Q_SiTe/ 070820 + 1 1.93521244D+00, 2.31824682D+00, 2.73225081D+00, 2.87598387D+00, SiTe + 2 3.01251080D+00, 3.37534408D+00, 3.59772904D+00, 3.84743879D+00, SiTe + 3 4.37390163D+00, 5.00357257D+00, 5.28675881D+00, 5.55125080D+00, SiTe + 4 5.76678689D+00, 6.00604958D+00, 6.22105509D+00, 6.46803886D+00, SiTe + 5 6.82670768D+00, 7.01422558D+00, 7.20946623D+00, 7.55648839D+00, SiTe + 6 7.86221555D+00, 8.36579564D+00, 8.76881104D+00, 9.09502836D+00, SiTe + 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00, SiTe + 8 3.964 / SiTe + DATA TQ_GeTe/ 070820 + 1 1.000000000000, 1.336825076729, 1.683574903833, 1.815225068531, GeTe + 2 1.938275023302, 2.237775135749, 2.429700223970, 2.622575402900, GeTe + 3 2.960799908302, 3.133849992715, 3.305550213614, 3.457325430935, GeTe + 4 3.595750140468, 3.715225131691, 3.841699858244, 3.940599730638, GeTe + 5 4.046899749523, 4.192975025751, 4.268525147980, 4.350075358487, GeTe + 6 4.491400066792, 4.625174953225, 4.815524698037, 4.967274783635, GeTe + 7 5.126799684843, 5.280499834596, 5.572825166022, 5.822075127369, GeTe + 8 5.931350079729, 6.000000000000, 17*0.0D+00/ GeTe + DATA Q_GeTe/ 070820 + 1 2.02879229D+00, 2.36490334D+00, 2.71138252D+00, 2.84331853D+00, GeTe + 2 2.96807200D+00, 3.29642669D+00, 3.54329376D+00, 3.82632493D+00, GeTe + 3 4.39398090D+00, 4.71028383D+00, 5.03669422D+00, 5.33421732D+00, GeTe + 4 5.61305901D+00, 5.86147688D+00, 6.13908972D+00, 6.37453410D+00, GeTe + 5 6.64982426D+00, 7.05103657D+00, 7.25649507D+00, 7.46851743D+00, GeTe + 6 7.80142606D+00, 8.07293166D+00, 8.39662576D+00, 8.61655310D+00, GeTe + 7 8.82452373D+00, 9.01060987D+00, 9.34182205D+00, 9.61016475D+00, GeTe + 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00, 4.058 / GeTe + DATA TQ_KI/ 070820 + 1 1.000000000000, 1.300275127306, 1.516874895381, 1.697200238145, KI + 2 1.897450029877, 2.072600203029, 2.314624636718, 2.577925281973, KI + 3 2.832250402570, 3.084875075349, 3.296324857211, 3.483349942564, KI + 4 3.603424810926, 3.723875138291, 3.884625157902, 3.966199947527, KI + 5 4.051774884333, 4.160349920113, 4.261399983751, 4.451350092669, KI + 6 4.618375152350, 4.785324914504, 4.960899897110, 5.137874875024, KI + 7 5.720050282265, 5.890200320329, 6.000000000000, 20*0.0D+00/ KI + DATA Q_KI/ 070820 + 1 2.05983597D+00, 2.35952236D+00, 2.57605811D+00, 2.75825750D+00, KI + 2 2.97163447D+00, 3.18008139D+00, 3.51474737D+00, 3.93787386D+00, KI + 3 4.39136132D+00, 4.87368406D+00, 5.29935675D+00, 5.69844525D+00, KI + 4 5.97065032D+00, 6.25563166D+00, 6.64044329D+00, 6.82914513D+00, KI + 5 7.01730829D+00, 7.23818835D+00, 7.42494028D+00, 7.73240837D+00, KI + 6 7.96783178D+00, 8.18285640D+00, 8.39557283D+00, 8.60060698D+00, KI + 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00, KI + 8 3.286 / KI +C +C Molecular equilibrium constants +C + DATA TK_H2/ 070820 + 1 1.000000000000, 1.003375065592, 1.008575200994, 1.021875007743, H2 + 2 1.055974848325, 1.142724927983, 1.258100169405, 1.379100084934, H2 + 3 1.491324805052, 1.576374840096, 1.657524775856, 1.750224994401, H2 + 4 1.845324815624, 1.968375067951, 2.110949871403, 2.243825077473, H2 + 5 2.475175337611, 2.774474710971, 2.940074606064, 3.098800127631, H2 + 6 3.466774839261, 3.633024808774, 3.715650055958, 3.789874998827, H2 + 7 3.931225103529, 4.070749869855, 4.141999997678, 4.214825135064, H2 + 8 4.293574757773, 4.382699744443, 4.439974574480, 4.502874665049, H2 + 9 4.556175101464, 4.609949670802, 4.680125284990, 4.756849810508, H2 + A 4.843925036993, 4.932074959236, 5.094300117140, 5.203175248972, H2 + B 5.325324881232, 5.447575229070, 5.570174732201, 5.743800098848, H2 + C 5.885075206169, 6.000000000000, 13*0.0D+00/ H2 + DATA K_H2/ 070820 + 1 -7.02433708D-05, 6.00191140D-02, 1.51813078D-01, 3.82350693D-01, H2 + 2 9.46674137D-01, 2.22548710D+00, 3.63419711D+00, 4.82934041D+00, H2 + 3 5.73200886D+00, 6.30256581D+00, 6.76422340D+00, 7.20445283D+00, H2 + 4 7.57889955D+00, 7.98413639D+00, 8.38727116D+00, 8.72478441D+00, H2 + 5 9.24776770D+00, 9.82595216D+00, 1.01136917D+01, 1.03726801D+01, H2 + 6 1.08809619D+01, 1.10462157D+01, 1.11103323D+01, 1.11590594D+01, H2 + 7 1.12375466D+01, 1.13110791D+01, 1.13514642D+01, 1.13982785D+01, H2 + 8 1.14635044D+01, 1.15793190D+01, 1.16944166D+01, 1.18634087D+01, H2 + 9 1.20332721D+01, 1.22169467D+01, 1.24586341D+01, 1.27113178D+01, H2 + A 1.29751770D+01, 1.32163105D+01, 1.36013651D+01, 1.38271236D+01, H2 + B 1.40587426D+01, 1.42746288D+01, 1.44804325D+01, 1.47603676D+01, H2 + C 1.49820289D+01, 1.51598432D+01, 13*0.0D+00/ H2 + DATA TK_Li2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, Li2 + 2 1.050675063582, 1.130075123155, 1.223649860222, 1.329924932897, Li2 + 3 1.405425125404, 1.482950097052, 1.556924868524, 1.634875238792, Li2 + 4 1.790824991476, 1.946950221402, 2.093374925785, 2.239599852023, Li2 + 5 2.602374975111, 2.745800059763, 2.887649853384, 3.021225259179, Li2 + 6 3.134475122200, 3.245549995072, 3.335250003247, 3.430650188021, Li2 + 7 3.535700002247, 3.637049869842, 3.722674877533, 3.793349734009, Li2 + 8 3.865199827306, 3.903100047213, 3.942275088100, 3.979974556500, Li2 + 9 4.017174993347, 4.062749972650, 4.110349733774, 4.181025131745, Li2 + A 4.262724850645, 4.342624773587, 4.422324682289, 4.497600407756, Li2 + B 4.618025213359, 4.727924882505, 4.866325055494, 5.002449596458, Li2 + C 5.181525055940, 5.314849598260, 5.436900111861, 5.551249973258, Li2 + D 5.782450248461, 5.915974790863, 5.967174794729, 6.000000000000, Li2 + E 7*0.0D+00/ Li2 + DATA K_Li2/ 070820 + 1 1.55619155D-05, 5.25199596D-02, 1.28978979D-01, 3.24743590D-01, Li2 + 2 8.04097207D-01, 1.90611141D+00, 2.99618933D+00, 4.01298002D+00, Li2 + 3 4.61968605D+00, 5.16082594D+00, 5.61223511D+00, 6.03034581D+00, Li2 + 4 6.72620354D+00, 7.28173247D+00, 7.70827492D+00, 8.06161383D+00, Li2 + 5 8.69296894D+00, 8.86846813D+00, 9.01149068D+00, 9.12273414D+00, Li2 + 6 9.20044650D+00, 9.26006875D+00, 9.29340461D+00, 9.31363670D+00, Li2 + 7 9.32507269D+00, 9.34116988D+00, 9.37352680D+00, 9.42582867D+00, Li2 + 8 9.52211504D+00, 9.60014748D+00, 9.70694077D+00, 9.83785339D+00, Li2 + 9 9.99417703D+00, 1.02176777D+01, 1.04779065D+01, 1.08861238D+01, Li2 + A 1.13502725D+01, 1.17701857D+01, 1.21472329D+01, 1.24658522D+01, Li2 + B 1.29095593D+01, 1.32568939D+01, 1.36354253D+01, 1.39611362D+01, Li2 + C 1.43448899D+01, 1.46147291D+01, 1.48597746D+01, 1.50909072D+01, Li2 + D 1.55584395D+01, 1.58219620D+01, 1.59208327D+01, 1.59835107D+01, Li2 + E 7*0.0D+00/ Li2 + DATA TK_B2/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, B2 + 2 1.054024794544, 1.138649841531, 1.238250050463, 1.353299989563, B2 + 3 1.429774810894, 1.508150179596, 1.659424818882, 1.821125218726, B2 + 4 1.983700102856, 2.100925232591, 2.227549934610, 2.340525072123, B2 + 5 2.452075237143, 2.579550002765, 2.834875043707, 3.043524780765, B2 + 6 3.293024657215, 3.520150432115, 3.639725269519, 3.749475077131, B2 + 7 3.835999879202, 3.921774788150, 3.999250125957, 4.074249925955, B2 + 8 4.115399860213, 4.158150159392, 4.199324920995, 4.239649849236, B2 + 9 4.279649797653, 4.318349979583, 4.386449979230, 4.462799692072, B2 + A 4.539050135925, 4.625549895042, 4.713149764462, 4.897125097070, B2 + B 5.010975061585, 5.132674719737, 5.260175212408, 5.390375269538, B2 + C 5.669675001731, 5.894625366800, 6.000000000000, 12*0.0D+00/ B2 + DATA K_B2/ 070820 + 1 -5.87280360D-05, 5.89598089D-02, 1.48342916D-01, 3.74583037D-01, B2 + 2 9.27569486D-01, 2.20180419D+00, 3.46361446D+00, 4.65884890D+00, B2 + 3 5.32545105D+00, 5.92055418D+00, 6.86496260D+00, 7.64844121D+00, B2 + 4 8.26950072D+00, 8.64274067D+00, 8.99417519D+00, 9.27274407D+00, B2 + 5 9.52187900D+00, 9.77924345D+00, 1.02125541D+01, 1.04897735D+01, B2 + 6 1.07456418D+01, 1.09231786D+01, 1.09986434D+01, 1.10570759D+01, B2 + 7 1.10968812D+01, 1.11356186D+01, 1.11813282D+01, 1.12591494D+01, B2 + 8 1.13300321D+01, 1.14352653D+01, 1.15728219D+01, 1.17428559D+01, B2 + 9 1.19417173D+01, 1.21552371D+01, 1.25560720D+01, 1.30047011D+01, B2 + A 1.34230267D+01, 1.38478479D+01, 1.42237807D+01, 1.48656282D+01, B2 + B 1.51883149D+01, 1.54899875D+01, 1.57716356D+01, 1.60335183D+01, B2 + C 1.65404833D+01, 1.69192964D+01, 1.70924834D+01, 12*0.0D+00/ B2 + DATA TK_C2/ 070820 + 1 1.000000000000, 1.003500068803, 1.008975204486, 1.022975034992, C2 + 2 1.058749924759, 1.150500109400, 1.260725101543, 1.387974810374, C2 + 3 1.477474949136, 1.566400075365, 1.751725042524, 1.932874893883, C2 + 4 2.013174947013, 2.089475028307, 2.185775268665, 2.286725215931, C2 + 5 2.393375111349, 2.481274795711, 2.580349997879, 2.669875055394, C2 + 6 2.786100083517, 2.907800204917, 3.093599979220, 3.261399992803, C2 + 7 3.383649945896, 3.499475078433, 3.720275205817, 3.818624913890, C2 + 8 3.928199935206, 3.998700218325, 4.071550037630, 4.137424820098, C2 + 9 4.199674860797, 4.248225320730, 4.293799806823, 4.337349648845, C2 + A 4.380475042522, 4.422374674151, 4.462374648659, 4.534499924529, C2 + B 4.614999774041, 4.696525012752, 4.773574846023, 4.849600293321, C2 + C 5.031675099912, 5.244574953335, 5.494974875247, 5.648224904051, C2 + D 5.814149728540, 5.925900036386, 5.971175065689, 6.000000000000, C2 + E 7*0.0D+00/ C2 + DATA K_C2/ 070820 + 1 5.11390067D-05, 6.56601668D-02, 1.67446344D-01, 4.23150476D-01, C2 + 2 1.04799307D+00, 2.48167303D+00, 3.93317085D+00, 5.31339009D+00, C2 + 3 6.12840356D+00, 6.83090594D+00, 8.01382817D+00, 8.88873118D+00, C2 + 4 9.20948080D+00, 9.48291470D+00, 9.78798526D+00, 1.00599683D+01, C2 + 5 1.02918398D+01, 1.04419257D+01, 1.05758963D+01, 1.06758810D+01, C2 + 6 1.07899846D+01, 1.09002923D+01, 1.10572574D+01, 1.11848079D+01, C2 + 7 1.12663016D+01, 1.13337380D+01, 1.14425561D+01, 1.14865775D+01, C2 + 8 1.15330235D+01, 1.15607741D+01, 1.15886350D+01, 1.16185401D+01, C2 + 9 1.16633676D+01, 1.17226670D+01, 1.18091436D+01, 1.19268504D+01, C2 + A 1.20789842D+01, 1.22569482D+01, 1.24477037D+01, 1.28188563D+01, C2 + B 1.32372446D+01, 1.36374696D+01, 1.39840995D+01, 1.42948704D+01, C2 + C 1.49277854D+01, 1.55166650D+01, 1.60750250D+01, 1.63718233D+01, C2 + D 1.66690432D+01, 1.68594352D+01, 1.69348870D+01, 1.69824948D+01, C2 + E 7*0.0D+00/ C2 + DATA TK_N2/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, N2 + 2 1.055024817960, 1.141074896378, 1.244749872337, 1.360825151606, N2 + 3 1.437850018134, 1.515149856050, 1.662924928770, 1.828074862105, N2 + 4 1.993749864000, 2.103924723524, 2.216699864813, 2.331300209482, N2 + 5 2.452650301873, 2.565599713852, 2.677599790550, 2.795524977496, N2 + 6 2.893850216045, 3.121925295852, 3.264100149857, 3.401299907196, N2 + 7 3.503224727498, 3.610124682919, 3.707500440888, 3.828150230956, N2 + 8 3.901374908766, 3.985849839051, 4.054350165515, 4.133599939964, N2 + 9 4.200649944873, 4.239974796912, 4.277000054082, 4.366350058727, N2 + A 4.405899924854, 4.445549801487, 4.487875135593, 4.555525214586, N2 + B 4.614224908121, 4.655699877589, 4.697500215403, 4.782850196563, N2 + C 4.870450000558, 4.956175191381, 5.149824633289, 5.340375080092, N2 + D 5.539799986468, 5.829225056323, 5.932124953613, 6.000000000000, N2 + E 7*0.0D+00/ N2 + DATA K_N2/ 070820 + 1 -2.08194379D-04, 6.69156843D-02, 1.68943455D-01, 4.25985569D-01, N2 + 2 1.05168413D+00, 2.47048426D+00, 3.87581687D+00, 5.13707623D+00, N2 + 3 5.82924758D+00, 6.42968807D+00, 7.36862336D+00, 8.17611709D+00, N2 + 4 8.80831224D+00, 9.15866219D+00, 9.47439608D+00, 9.76092822D+00, N2 + 5 1.00354661D+01, 1.02705377D+01, 1.04884397D+01, 1.07042126D+01, N2 + 6 1.08739185D+01, 1.12277157D+01, 1.14166360D+01, 1.15756665D+01, N2 + 7 1.16803812D+01, 1.17807180D+01, 1.18686260D+01, 1.19854737D+01, N2 + 8 1.20680243D+01, 1.21779572D+01, 1.22758075D+01, 1.23866421D+01, N2 + 9 1.24641232D+01, 1.24995713D+01, 1.25285794D+01, 1.26193416D+01, N2 + A 1.26905547D+01, 1.27902145D+01, 1.29274000D+01, 1.31965037D+01, N2 + B 1.34555845D+01, 1.36415507D+01, 1.38260468D+01, 1.41831176D+01, N2 + C 1.45151056D+01, 1.48060763D+01, 1.53608607D+01, 1.58078681D+01, N2 + D 1.62105584D+01, 1.67272183D+01, 1.68992470D+01, 1.70104897D+01, N2 + E 7*0.0D+00/ N2 + DATA TK_O2/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021650003757, O2 + 2 1.055324827549, 1.142074914599, 1.244849875204, 1.360225141294, O2 + 3 1.445750198491, 1.533549828117, 1.619724884734, 1.712000098204, O2 + 4 1.790424982363, 1.877500048586, 1.960425063588, 2.043849837703, O2 + 5 2.167099617620, 2.286000063462, 2.544424942151, 2.967049807646, O2 + 6 3.227324996033, 3.426150009054, 3.590650050801, 3.744100038241, O2 + 7 3.849350234049, 3.965500074298, 4.054400176489, 4.102524960360, O2 + 8 4.149449715174, 4.192600085451, 4.233449921264, 4.275899817823, O2 + 9 4.315799747843, 4.352150034536, 4.391625077471, 4.430425236180, O2 + A 4.467874824365, 4.541599689786, 4.607375064381, 4.680350246965, O2 + B 4.751524752387, 4.829000097420, 4.908775044739, 5.060825286040, O2 + C 5.169199895478, 5.286600193003, 5.402500151897, 5.521300231464, O2 + D 5.711799742126, 5.866700127811, 5.948800013936, 6.000000000000, O2 + E 7*0.0D+00/ O2 + DATA K_O2/ 070820 + 1 3.32626851D-05, 6.50438266D-02, 1.63602180D-01, 4.12105605D-01, O2 + 2 1.01670515D+00, 2.39119289D+00, 3.73137247D+00, 4.94079303D+00, O2 + 3 5.67797241D+00, 6.32214032D+00, 6.86423280D+00, 7.36558121D+00, O2 + 4 7.74074510D+00, 8.11463863D+00, 8.43820041D+00, 8.73864123D+00, O2 + 5 9.14598861D+00, 9.50463992D+00, 1.01859620D+01, 1.10435395D+01, O2 + 6 1.14164868D+01, 1.16299214D+01, 1.17628722D+01, 1.18547511D+01, O2 + 7 1.19028380D+01, 1.19406499D+01, 1.19552589D+01, 1.19577285D+01, O2 + 8 1.19578060D+01, 1.19582550D+01, 1.19626944D+01, 1.19773968D+01, O2 + 9 1.20083571D+01, 1.20588590D+01, 1.21460683D+01, 1.22703136D+01, O2 + A 1.24270139D+01, 1.28192387D+01, 1.32170674D+01, 1.36586682D+01, O2 + B 1.40605975D+01, 1.44532777D+01, 1.48081080D+01, 1.53658871D+01, O2 + C 1.56908546D+01, 1.59948955D+01, 1.62599181D+01, 1.65058957D+01, O2 + D 1.68640482D+01, 1.71338804D+01, 1.72716800D+01, 1.73562085D+01, O2 + E 7*0.0D+00/ O2 + DATA TK_F2/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, F2 + 2 1.054549806722, 1.139824872219, 1.242799816429, 1.358725115268, F2 + 3 1.435199938600, 1.511175039670, 1.654050177822, 1.815125065588, F2 + 4 1.987625154283, 2.126149794608, 2.275849808036, 2.408400116039, F2 + 5 2.530149747524, 2.692100031637, 2.842699773059, 2.989049923748, F2 + 6 3.163500205155, 3.277250097704, 3.396975112882, 3.506199921256, F2 + 7 3.620475001212, 3.724675312130, 3.914575035465, 4.045499987383, F2 + 8 4.148549861130, 4.223500053362, 4.295000068424, 4.331450243876, F2 + 9 4.365799936264, 4.433125014210, 4.470875129053, 4.511599960699, F2 + A 4.559700346251, 4.614849799992, 4.677749823692, 4.721125077554, F2 + B 4.763149938383, 4.844075068708, 5.121075123482, 5.313124889047, F2 + C 5.522600009040, 5.664575026039, 5.828950099192, 5.931725018705, F2 + D 5.973400030949, 6.000000000000, 9*0.0D+00/ F2 + DATA K_F2/ 070820 + 1 -2.75304697D-05, 6.54073915D-02, 1.64649641D-01, 4.15276188D-01, F2 + 2 1.02488344D+00, 2.40905136D+00, 3.78581795D+00, 5.02985421D+00, F2 + 3 5.70931178D+00, 6.29400119D+00, 7.19859229D+00, 7.98933325D+00, F2 + 4 8.64991113D+00, 9.08658117D+00, 9.49889136D+00, 9.83047595D+00, F2 + 5 1.01131089D+01, 1.04544632D+01, 1.07311842D+01, 1.09603600D+01, F2 + 6 1.11850510D+01, 1.13057205D+01, 1.14113191D+01, 1.14862642D+01, F2 + 7 1.15400894D+01, 1.15695307D+01, 1.16030578D+01, 1.16363340D+01, F2 + 8 1.16787211D+01, 1.17210230D+01, 1.17738741D+01, 1.18088362D+01, F2 + 9 1.18503887D+01, 1.19735186D+01, 1.20787615D+01, 1.22286307D+01, F2 + A 1.24522144D+01, 1.27524499D+01, 1.31164075D+01, 1.33638971D+01, F2 + B 1.35941328D+01, 1.40031723D+01, 1.50862624D+01, 1.56375292D+01, F2 + C 1.61306564D+01, 1.64234321D+01, 1.67346799D+01, 1.69183534D+01, F2 + D 1.69909615D+01, 1.70368122D+01, 9*0.0D+00/ F2 + DATA TK_Na2/ 070820 + 1 1.000000000000, 1.003000055957, 1.007250183183, 1.018449950655, Na2 + 2 1.047150114489, 1.121024912165, 1.207399978486, 1.307024881268, Na2 + 3 1.376975049071, 1.449299930184, 1.587650093635, 1.728474992303, Na2 + 4 1.872274926045, 2.023474864677, 2.190274648445, 2.349825350482, Na2 + 5 2.508849990790, 2.689399685134, 2.859174788708, 3.002599603046, Na2 + 6 3.119050030405, 3.216499891021, 3.314974587663, 3.409499920036, Na2 + 7 3.516350109861, 3.597874925599, 3.674975183429, 3.709625096213, Na2 + 8 3.742825264747, 3.781224999786, 3.813099905495, 3.841074963500, Na2 + 9 3.868100215034, 3.895575363684, 3.922949755467, 3.959625110744, Na2 + A 4.009850206086, 4.041999615490, 4.079575004273, 4.117975210536, Na2 + B 4.157325231695, 4.234724704067, 4.334700096987, 4.437874947947, Na2 + C 4.538575212977, 4.633549908524, 4.977300005040, 5.089975152627, Na2 + D 5.211149847035, 5.337424643753, 5.475725268422, 5.658925027355, Na2 + E 5.867700269258, 5.948575050869, 5.979824565148, 6.000000000000, Na2 + F 3*0.0D+00/ Na2 + DATA K_Na2/ 070820 + 1 -1.19536922D-05, 5.09854916D-02, 1.22679271D-01, 3.08580074D-01, Na2 + 2 7.65570505D-01, 1.82415377D+00, 2.87555791D+00, 3.88372891D+00, Na2 + 3 4.48407542D+00, 5.02734085D+00, 5.88842709D+00, 6.57773416D+00, Na2 + 4 7.13386952D+00, 7.59371021D+00, 7.98596095D+00, 8.27522256D+00, Na2 + 5 8.50111323D+00, 8.70185222D+00, 8.84997425D+00, 8.94931384D+00, Na2 + 6 9.01146714D+00, 9.04804118D+00, 9.06923883D+00, 9.07696551D+00, Na2 + 7 9.07930176D+00, 9.08436865D+00, 9.09961106D+00, 9.11361883D+00, Na2 + 8 9.13496979D+00, 9.17558232D+00, 9.22933413D+00, 9.29751852D+00, Na2 + 9 9.38656813D+00, 9.50333865D+00, 9.64643361D+00, 9.87557792D+00, Na2 + A 1.02385504D+01, 1.04860420D+01, 1.07778872D+01, 1.10704924D+01, Na2 + B 1.13586008D+01, 1.18806268D+01, 1.24640454D+01, 1.29712821D+01, Na2 + C 1.33913440D+01, 1.37340542D+01, 1.47050549D+01, 1.49823737D+01, Na2 + D 1.52823248D+01, 1.56017467D+01, 1.59538463D+01, 1.64049472D+01, Na2 + E 1.68783229D+01, 1.70489264D+01, 1.71130450D+01, 1.71539313D+01, Na2 + F 3*0.0D+00/ Na2 + DATA TK_Mg2/ 070820 + 1 1.000000000000, 1.006450156217, 1.016424906315, 1.042000006898, Mg2 + 2 1.107525061717, 1.181224858249, 1.275225088499, 1.381475146844, Mg2 + 3 1.494649884539, 1.604200001412, 1.721274821771, 1.866124809896, Mg2 + 4 2.054200128494, 2.265050337800, 2.441674932577, 2.542399563221, Mg2 + 5 2.640825205657, 2.792649574541, 2.942425096265, 3.091874848805, Mg2 + 6 3.267900007750, 3.418799831222, 3.559025203706, 3.621850295319, Mg2 + 7 3.681125107154, 3.752124639063, 3.822950142748, 3.861199920326, Mg2 + 8 3.898674834958, 3.969925254081, 4.010925083311, 4.052824830796, Mg2 + 9 4.081650277522, 4.108574887217, 4.166424728197, 4.200674950257, Mg2 + A 4.234749699808, 4.282700246409, 4.328875109998, 4.415649861256, Mg2 + B 4.513324987041, 4.630550032966, 4.758799973690, 4.905999937971, Mg2 + C 5.049525100676, 5.179450190378, 5.316749944067, 5.447975156494, Mg2 + D 5.579425033087, 5.831850316431, 5.934575320987, 6.000000000000, Mg2 + E 7*0.0D+00/ Mg2 + DATA K_Mg2/ 070820 + 1 -1.24230843D-06, 9.74402745D-02, 2.45576984D-01, 6.11672466D-01, Mg2 + 2 1.46601268D+00, 2.29950785D+00, 3.19700988D+00, 4.02684031D+00, Mg2 + 3 4.73653899D+00, 5.28592873D+00, 5.75304157D+00, 6.19444207D+00, Mg2 + 4 6.59344817D+00, 6.87981422D+00, 7.05426929D+00, 7.14699309D+00, Mg2 + 5 7.24081291D+00, 7.40067780D+00, 7.58168265D+00, 7.78445501D+00, Mg2 + 6 8.04358400D+00, 8.27447096D+00, 8.49180281D+00, 8.59121693D+00, Mg2 + 7 8.68869925D+00, 8.81538726D+00, 8.96220860D+00, 9.05568091D+00, Mg2 + 8 9.16200411D+00, 9.42673644D+00, 9.63267701D+00, 9.89314669D+00, Mg2 + 9 1.01014171D+01, 1.03143738D+01, 1.08125797D+01, 1.11194130D+01, Mg2 + A 1.14238375D+01, 1.18405737D+01, 1.22215008D+01, 1.28720384D+01, Mg2 + B 1.35024523D+01, 1.41354571D+01, 1.47053848D+01, 1.52416554D+01, Mg2 + C 1.56769405D+01, 1.60181040D+01, 1.63404762D+01, 1.66230546D+01, Mg2 + D 1.68883951D+01, 1.73628176D+01, 1.75456621D+01, 1.76595808D+01, Mg2 + E 7*0.0D+00/ Mg2 + DATA TK_Al2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, Al2 + 2 1.051124988521, 1.130400129394, 1.231775065445, 1.346674831667, Al2 + 3 1.441000071757, 1.532524804454, 1.617424840008, 1.698425085937, Al2 + 4 1.808724926556, 1.916424987662, 2.149574691467, 2.314124725132, Al2 + 5 2.471550014585, 2.698025148278, 2.891525099871, 3.084925067575, Al2 + 6 3.171049904302, 3.253824859412, 3.351700104448, 3.449399895564, Al2 + 7 3.550650089429, 3.654999730582, 3.748275282728, 3.842224769828, Al2 + 8 3.912950316113, 3.991150025182, 4.022475062286, 4.054600220387, Al2 + 9 4.089350023862, 4.121750246054, 4.214400041029, 4.263399995483, Al2 + A 4.314924585617, 4.389775307907, 4.461624775435, 4.557024953535, Al2 + B 4.653375015871, 4.861349952757, 4.996650229328, 5.147525045055, Al2 + C 5.295924929865, 5.446900105643, 5.666274737077, 5.834850051023, Al2 + D 5.937125056680, 6.000000000000, 9*0.0D+00/ Al2 + DATA K_Al2/ 070820 + 1 1.70085395D-05, 5.17515379D-02, 1.28306147D-01, 3.22758136D-01, Al2 + 2 7.99037442D-01, 1.88265851D+00, 3.03770568D+00, 4.09782512D+00, Al2 + 3 4.81466431D+00, 5.40979150D+00, 5.89558983D+00, 6.31553622D+00, Al2 + 4 6.83815897D+00, 7.30585327D+00, 8.18283650D+00, 8.68233935D+00, Al2 + 5 9.06929431D+00, 9.49314725D+00, 9.75982447D+00, 9.96288111D+00, Al2 + 6 1.00368369D+01, 1.00985009D+01, 1.01573978D+01, 1.01974079D+01, Al2 + 7 1.02173884D+01, 1.02203413D+01, 1.02182204D+01, 1.02277569D+01, Al2 + 8 1.02616630D+01, 1.03606045D+01, 1.04284051D+01, 1.05186195D+01, Al2 + 9 1.06409337D+01, 1.07772395D+01, 1.12572699D+01, 1.15408494D+01, Al2 + A 1.18432767D+01, 1.22716956D+01, 1.26584182D+01, 1.31267601D+01, Al2 + B 1.35476854D+01, 1.43026127D+01, 1.47048653D+01, 1.50932964D+01, Al2 + C 1.54296589D+01, 1.57383834D+01, 1.61460064D+01, 1.64373230D+01, Al2 + D 1.66077426D+01, 1.67106857D+01, 9*0.0D+00/ Al2 + DATA TK_Si2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, Si2 + 2 1.050950017712, 1.130750136114, 1.236625157798, 1.339125137049, Si2 + 3 1.436249973092, 1.534799856974, 1.637649824688, 1.744474882397, Si2 + 4 1.891949909948, 2.015875195219, 2.290249905838, 2.403524970503, Si2 + 5 2.521550192427, 2.762324828195, 2.904949745130, 3.109449751507, Si2 + 6 3.343875041914, 3.452175256843, 3.564674621600, 3.669674994007, Si2 + 7 3.786925265763, 3.861800048252, 3.903949908235, 3.948775013545, Si2 + 8 3.983599880554, 4.017025017013, 4.093724983579, 4.121600213925, Si2 + 9 4.150149656911, 4.181650027276, 4.210924886046, 4.293974844973, Si2 + A 4.338749879332, 4.385775091629, 4.461199847275, 4.534099996223, Si2 + B 4.612025103128, 4.687425025045, 4.904224861275, 5.041524718886, Si2 + C 5.177649784867, 5.313574813190, 5.452575340326, 5.668849823549, Si2 + D 5.842249758177, 5.939749622505, 6.000000000000, 8*0.0D+00/ Si2 + DATA K_Si2/ 070820 + 1 -1.84727289D-05, 4.80334299D-02, 1.18767277D-01, 2.99060737D-01, Si2 + 2 7.40050670D-01, 1.75510703D+00, 2.87708178D+00, 3.77351031D+00, Si2 + 3 4.49705342D+00, 5.14380381D+00, 5.75409681D+00, 6.33719642D+00, Si2 + 4 7.07599920D+00, 7.64617537D+00, 8.73923359D+00, 9.11264033D+00, Si2 + 5 9.45059459D+00, 9.99156318D+00, 1.02337527D+01, 1.05058017D+01, Si2 + 6 1.07459601D+01, 1.08441029D+01, 1.09427073D+01, 1.10312548D+01, Si2 + 7 1.11197403D+01, 1.11657569D+01, 1.11880329D+01, 1.12110841D+01, Si2 + 8 1.12314718D+01, 1.12568071D+01, 1.13629772D+01, 1.14282144D+01, Si2 + 9 1.15142468D+01, 1.16330640D+01, 1.17651361D+01, 1.22254781D+01, Si2 + A 1.25017013D+01, 1.27949555D+01, 1.32499423D+01, 1.36572441D+01, Si2 + B 1.40521666D+01, 1.43959050D+01, 1.52089215D+01, 1.56210676D+01, Si2 + C 1.59741000D+01, 1.62858452D+01, 1.65739243D+01, 1.69799817D+01, Si2 + D 1.72811507D+01, 1.74440951D+01, 1.75430295D+01, 8*0.0D+00/ Si2 + DATA TK_P2/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, P2 + 2 1.053974793384, 1.138449836308, 1.238974926691, 1.352149965314, P2 + 3 1.429624807780, 1.507875172505, 1.580249921682, 1.658799804729, P2 + 4 1.738650004221, 1.824249957372, 1.992074822467, 2.111499983441, P2 + 5 2.237900116316, 2.360049656362, 2.473024973450, 2.640325287280, P2 + 6 2.783175154106, 3.094850237404, 3.303625012611, 3.409124987719, P2 + 7 3.528075062004, 3.623500252762, 3.688274878783, 3.748025325561, P2 + 8 3.874450081254, 3.946575014898, 4.026775002229, 4.098825137837, P2 + 9 4.174550097804, 4.209575112953, 4.245750068769, 4.282575268305, P2 + A 4.316449889925, 4.399149752829, 4.470125258869, 4.549800160396, P2 + B 4.625049972619, 4.712924715917, 4.802974876056, 4.986024862313, P2 + C 5.103524780689, 5.230724695605, 5.354799566798, 5.481824921646, P2 + D 5.686875110848, 5.851850071635, 5.943349967529, 6.000000000000, P2 + E 7*0.0D+00/ P2 + DATA K_P2/ 070820 + 1 3.78754976D-07, 6.38417012D-02, 1.60449094D-01, 4.04076178D-01, P2 + 2 9.97609411D-01, 2.34870993D+00, 3.67777891D+00, 4.88538762D+00, P2 + 3 5.57119221D+00, 6.16944792D+00, 6.65189468D+00, 7.11084930D+00, P2 + 4 7.51960236D+00, 7.90410848D+00, 8.53260244D+00, 8.90366986D+00, P2 + 5 9.24581643D+00, 9.53748081D+00, 9.77827534D+00, 1.00883503D+01, P2 + 6 1.03122235D+01, 1.06904317D+01, 1.08804041D+01, 1.09649228D+01, P2 + 7 1.10603844D+01, 1.11450635D+01, 1.12088147D+01, 1.12708537D+01, P2 + 8 1.13936720D+01, 1.14424617D+01, 1.14716667D+01, 1.14889486D+01, P2 + 9 1.15357077D+01, 1.15820208D+01, 1.16534393D+01, 1.17535031D+01, P2 + A 1.18694887D+01, 1.22277013D+01, 1.25790236D+01, 1.29756923D+01, P2 + B 1.33297374D+01, 1.37071741D+01, 1.40529230D+01, 1.46459347D+01, P2 + C 1.49657799D+01, 1.52725768D+01, 1.55419137D+01, 1.57949198D+01, P2 + D 1.61696769D+01, 1.64511955D+01, 1.66021699D+01, 1.66942310D+01, P2 + E 7*0.0D+00/ P2 + DATA TK_S2/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, S2 + 2 1.052624762068, 1.134975233961, 1.233150094532, 1.344674830911, S2 + 3 1.419925078071, 1.495199897350, 1.638424837036, 1.795550082201, S2 + 4 1.959025020674, 2.070324752875, 2.177074844008, 2.272799982740, S2 + 5 2.363699989788, 2.516850040846, 2.681550046376, 2.891500103967, S2 + 6 3.118275160267, 3.312849963484, 3.465600040711, 3.601950063454, S2 + 7 3.746400179161, 3.871950296371, 3.959400149148, 4.042974630133, S2 + 8 4.122025304956, 4.199474895196, 4.239124933759, 4.280799912191, S2 + 9 4.321800070050, 4.361349938855, 4.442350069748, 4.514000132424, S2 + A 4.592974844105, 4.669875059075, 4.744524958365, 4.816374888217, S2 + B 5.011349999844, 5.113250064839, 5.218574969204, 5.339600061039, S2 + C 5.463399824901, 5.622525419958, 5.802149827819, 5.921499829717, S2 + D 5.969450151519, 6.000000000000, 9*0.0D+00/ S2 + DATA K_S2/ 070820 + 1 6.38358333D-05, 6.09142843D-02, 1.51639560D-01, 3.81670563D-01, S2 + 2 9.42933463D-01, 2.22484285D+00, 3.49463293D+00, 4.66419139D+00, S2 + 3 5.32167392D+00, 5.89268700D+00, 6.78750964D+00, 7.55162636D+00, S2 + 4 8.17799566D+00, 8.53615794D+00, 8.84433749D+00, 9.10042267D+00, S2 + 5 9.33094067D+00, 9.69614283D+00, 1.00528372D+01, 1.04404770D+01, S2 + 6 1.07710248D+01, 1.09925713D+01, 1.11383148D+01, 1.12575350D+01, S2 + 7 1.13795478D+01, 1.14798799D+01, 1.15407811D+01, 1.15887114D+01, S2 + 8 1.16315033D+01, 1.16970606D+01, 1.17548828D+01, 1.18438393D+01, S2 + 9 1.19650668D+01, 1.21144170D+01, 1.24991209D+01, 1.28841076D+01, S2 + A 1.33083926D+01, 1.36959395D+01, 1.40394770D+01, 1.43395001D+01, S2 + B 1.50257199D+01, 1.53265912D+01, 1.56065700D+01, 1.58972474D+01, S2 + C 1.61674485D+01, 1.64841825D+01, 1.68121902D+01, 1.70180523D+01, S2 + D 1.70987262D+01, 1.71496100D+01, 9*0.0D+00/ S2 + DATA TK_Cl2/ 070820 + 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021399999329, Cl2 + 2 1.054699810202, 1.140199880434, 1.242799816429, 1.358450110489, Cl2 + 3 1.433699904374, 1.509275208607, 1.651825126493, 1.808074918175, Cl2 + 4 1.970774815903, 2.097924940922, 2.215900001848, 2.524874644040, Cl2 + 5 2.644800424827, 2.770175445661, 3.023849823597, 3.224875367076, Cl2 + 6 3.355824715652, 3.421324868690, 3.483699882011, 3.619999899611, Cl2 + 7 3.678975073808, 3.737950099543, 3.866950199703, 3.929000107706, Cl2 + 8 3.993000230320, 4.057174935362, 4.123875174874, 4.182424897733, Cl2 + 9 4.238450042431, 4.274424722704, 4.310150379377, 4.343549967559, Cl2 + A 4.376649722414, 4.417099621860, 4.459275171441, 4.492075212998, Cl2 + B 4.525149664505, 4.565449682232, 4.603224834899, 4.676374966655, Cl2 + C 4.749775039458, 4.822025138116, 5.016100148617, 5.124825022412, Cl2 + D 5.240174793139, 5.357500067096, 5.485974871398, 5.630899954685, Cl2 + E 5.801824883034, 5.921624808286, 5.969475156777, 6.000000000000, Cl2 + F 3*0.0D+00/ Cl2 + DATA K_Cl2/ 070820 + 1 1.96536996D-05, 6.47783719D-02, 1.62255281D-01, 4.08897847D-01, Cl2 + 2 1.00943469D+00, 2.37233827D+00, 3.72017982D+00, 4.94109439D+00, Cl2 + 3 5.60009868D+00, 6.17452397D+00, 7.06704913D+00, 7.82926824D+00, Cl2 + 4 8.45409343D+00, 8.85684717D+00, 9.18001056D+00, 9.85630458D+00, Cl2 + 5 1.00706186D+01, 1.02750182D+01, 1.06367054D+01, 1.08739436D+01, Cl2 + 6 1.10043673D+01, 1.10614401D+01, 1.11081967D+01, 1.11580414D+01, Cl2 + 7 1.11427635D+01, 1.11017096D+01, 1.09541247D+01, 1.08773125D+01, Cl2 + 8 1.08060625D+01, 1.07478954D+01, 1.07068257D+01, 1.06961289D+01, Cl2 + 9 1.07256647D+01, 1.07778889D+01, 1.08653222D+01, 1.09844967D+01, Cl2 + A 1.11392369D+01, 1.13720369D+01, 1.16518086D+01, 1.18842055D+01, Cl2 + B 1.21234136D+01, 1.24133078D+01, 1.26777617D+01, 1.31585780D+01, Cl2 + C 1.35933739D+01, 1.39754918D+01, 1.48129291D+01, 1.51892478D+01, Cl2 + D 1.55358785D+01, 1.58460214D+01, 1.61487924D+01, 1.64563737D+01, Cl2 + E 1.67864654D+01, 1.70028762D+01, 1.70866890D+01, 1.71394860D+01, Cl2 + F 3*0.0D+00/ Cl2 + DATA TK_K2/ 070820 + 1 1.000000000000, 1.007200181497, 1.018299948344, 1.046775108126, K2 + 2 1.119899879426, 1.206474963003, 1.305949843189, 1.373149969244, K2 + 3 1.440625060817, 1.568225124173, 1.704524916299, 1.850774916907, K2 + 4 1.993624860865, 2.146550186181, 2.295499996751, 2.445899870240, K2 + 5 2.627524596362, 2.814374699941, 2.955550042544, 3.068699915787, K2 + 6 3.168574763785, 3.260375159461, 3.352649943920, 3.443749908072, K2 + 7 3.531174983946, 3.607325038594, 3.674800144613, 3.742275272287, K2 + 8 3.774474703452, 3.808575107631, 3.841024971920, 3.872525405936, K2 + 9 3.922199713204, 3.970325215337, 4.005724982731, 4.041249749114, K2 + A 4.085774915417, 4.127549595413, 4.207000352987, 4.289075100649, K2 + B 4.382074774283, 4.481774934866, 4.606774930214, 4.732375061725, K2 + C 4.841724871947, 4.949174949806, 5.050025200716, 5.328600159765, K2 + D 5.443649903871, 5.572050123547, 5.845375211784, 5.939424676246, K2 + E 5.976150188536, 6.000000000000, 5*0.0D+00/ K2 + DATA K_K2/ 070820 + 1 -7.03590803D-06, 1.20377519D-01, 3.02442683D-01, 7.50668317D-01, K2 + 2 1.78767381D+00, 2.83136711D+00, 3.82811171D+00, 4.40020139D+00, K2 + 3 4.90546686D+00, 5.70296940D+00, 6.37128015D+00, 6.92604431D+00, K2 + 4 7.34403417D+00, 7.68964292D+00, 7.95098897D+00, 8.15937850D+00, K2 + 5 8.35685187D+00, 8.51415442D+00, 8.60734607D+00, 8.66612347D+00, K2 + 6 8.70461092D+00, 8.72744848D+00, 8.73974660D+00, 8.74824142D+00, K2 + 7 8.76389152D+00, 8.79466046D+00, 8.84856071D+00, 8.95113575D+00, K2 + 8 9.02795538D+00, 9.13578779D+00, 9.26706308D+00, 9.42179808D+00, K2 + 9 9.71368025D+00, 1.00348612D+01, 1.02823532D+01, 1.05318715D+01, K2 + A 1.08380451D+01, 1.11132031D+01, 1.15952685D+01, 1.20343275D+01, K2 + B 1.24663940D+01, 1.28655815D+01, 1.32944391D+01, 1.36696561D+01, K2 + C 1.39690547D+01, 1.42506145D+01, 1.45091609D+01, 1.51966402D+01, K2 + D 1.54626828D+01, 1.57439271D+01, 1.62900121D+01, 1.64639189D+01, K2 + E 1.65302346D+01, 1.65728613D+01, 5*0.0D+00/ K2 + DATA TK_Cu2/ 070820 + 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019474966441, Cu2 + 2 1.049725170042, 1.127600053787, 1.219774836951, 1.324799857691, Cu2 + 3 1.398400053805, 1.473624868030, 1.545000098030, 1.620324895695, Cu2 + 4 1.766424902361, 1.912324914194, 2.071700047500, 2.245825054256, Cu2 + 5 2.433225031906, 2.622375388324, 2.759900211334, 2.902000053439, Cu2 + 6 3.132199761923, 3.285875039251, 3.359999634096, 3.427499778529, Cu2 + 7 3.615874959360, 3.713099761885, 3.803424961435, 3.863200081929, Cu2 + 8 3.928049902862, 3.990399863203, 4.045275025611, 4.088499839270, Cu2 + 9 4.135850091998, 4.181150110851, 4.223024951426, 4.275799796345, Cu2 + A 4.326325086212, 4.406024952679, 4.487100115295, 4.582950370679, Cu2 + B 4.679525204270, 4.885500135922, 5.109599718430, 5.247150339776, Cu2 + C 5.382949792959, 5.613799974005, 5.799450073163, 5.924550090163, Cu2 + D 5.970450190031, 6.000000000000, 9*0.0D+00/ Cu2 + DATA K_Cu2/ 070820 + 1 2.12731844D-05, 5.63360925D-02, 1.38320869D-01, 3.47745187D-01, Cu2 + 2 8.60387604D-01, 2.04052213D+00, 3.21413218D+00, 4.31227438D+00, Cu2 + 3 4.95864234D+00, 5.53303678D+00, 6.00996448D+00, 6.45262513D+00, Cu2 + 4 7.16844785D+00, 7.73844453D+00, 8.23655081D+00, 8.66451667D+00, Cu2 + 5 9.01901320D+00, 9.29259297D+00, 9.45184379D+00, 9.58986480D+00, Cu2 + 6 9.77033931D+00, 9.86777177D+00, 9.91008085D+00, 9.94784347D+00, Cu2 + 7 1.00740688D+01, 1.01686797D+01, 1.02797524D+01, 1.03656988D+01, Cu2 + 8 1.04734282D+01, 1.06002508D+01, 1.07432799D+01, 1.08854726D+01, Cu2 + 9 1.10772481D+01, 1.12968702D+01, 1.15273965D+01, 1.18447605D+01, Cu2 + A 1.21632051D+01, 1.26663072D+01, 1.31534924D+01, 1.36798537D+01, Cu2 + B 1.41522445D+01, 1.49866421D+01, 1.56881315D+01, 1.60434140D+01, Cu2 + C 1.63544085D+01, 1.68203248D+01, 1.71574480D+01, 1.73723976D+01, Cu2 + D 1.74494178D+01, 1.74985561D+01, 9*0.0D+00/ Cu2 + DATA TK_As2/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021850007300, As2 + 2 1.055824843530, 1.143299942394, 1.247824942832, 1.365649795744, As2 + 3 1.449349921520, 1.534774856397, 1.614249909098, 1.696700225957, As2 + 4 1.856525042630, 2.019050260959, 2.157700255343, 2.292099603631, As2 + 5 2.641475099546, 2.914050110748, 3.207775399932, 3.296749786015, As2 + 6 3.384725164705, 3.559150229543, 3.623175311778, 3.687150063945, As2 + 7 3.815099607631, 3.893950241463, 3.973925153770, 4.052224806827, As2 + 8 4.119824900543, 4.178800051643, 4.233849853124, 4.288100268676, As2 + 9 4.339199971421, 4.391675068848, 4.458225347152, 4.516600072270, As2 + A 4.608949842855, 4.704899945184, 4.783025167947, 4.859849684144, As2 + B 5.034274979914, 5.242050214216, 5.484524740656, 5.809550336930, As2 + C 5.924300037494, 6.000000000000, 13*0.0D+00/ As2 + DATA K_As2/ 070820 + 1 2.48686085D-05, 6.65915672D-02, 1.67729175D-01, 4.22612703D-01, As2 + 2 1.04205382D+00, 2.44776573D+00, 3.82632216D+00, 5.06993617D+00, As2 + 3 5.79552858D+00, 6.42775325D+00, 6.93476576D+00, 7.39236752D+00, As2 + 4 8.12379399D+00, 8.71155367D+00, 9.12245499D+00, 9.45788306D+00, As2 + 5 1.01021166D+01, 1.04381740D+01, 1.07005682D+01, 1.07669823D+01, As2 + 6 1.08297443D+01, 1.09590717D+01, 1.10126311D+01, 1.10700876D+01, As2 + 7 1.11894238D+01, 1.12576424D+01, 1.13188694D+01, 1.13759889D+01, As2 + 8 1.14341499D+01, 1.15037640D+01, 1.15949360D+01, 1.17164176D+01, As2 + 9 1.18611953D+01, 1.20370643D+01, 1.22883082D+01, 1.25220325D+01, As2 + A 1.28929985D+01, 1.32586752D+01, 1.35340411D+01, 1.37841657D+01, As2 + B 1.42834295D+01, 1.47816736D+01, 1.52764258D+01, 1.58564424D+01, As2 + C 1.60478466D+01, 1.61715927D+01, 13*0.0D+00/ As2 + DATA TK_Se2/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Se2 + 2 1.053249776566, 1.136699946892, 1.235950141826, 1.347849867090, Se2 + 3 1.426374951254, 1.506450146727, 1.581674949906, 1.661124872387, Se2 + 4 1.817975146318, 1.981825055474, 2.087124677147, 2.189824616805, Se2 + 5 2.309550331654, 2.445699826712, 2.615199801691, 2.815524706528, Se2 + 6 2.978249838697, 3.070899883301, 3.158225137189, 3.318949866398, Se2 + 7 3.468124849162, 3.660750013078, 3.857800028514, 3.931849991384, Se2 + 8 4.007974798538, 4.078225220718, 4.143525134424, 4.193324970032, Se2 + 9 4.240599920589, 4.286000054952, 4.330775095288, 4.373725205502, Se2 + A 4.414849993336, 4.489399868596, 4.572450206852, 4.657150182103, Se2 + B 4.736124891065, 4.814974584827, 4.998650222115, 5.108524900399, Se2 + C 5.224625294791, 5.360574773907, 5.483699873725, 5.640075340344, Se2 + D 5.805700190981, 5.922824726743, 5.969975261950, 6.000000000000, Se2 + E 7*0.0D+00/ Se2 + DATA K_Se2/ 070820 + 1 1.99707354D-05, 6.18708209D-02, 1.54782905D-01, 3.89490523D-01, Se2 + 2 9.61679113D-01, 2.26858189D+00, 3.55704354D+00, 4.73304128D+00, Se2 + 3 5.41821671D+00, 6.02037747D+00, 6.51185522D+00, 6.96574612D+00, Se2 + 4 7.70634846D+00, 8.31577301D+00, 8.64096356D+00, 8.91621276D+00, Se2 + 5 9.18909072D+00, 9.44076916D+00, 9.67863390D+00, 9.88608270D+00, Se2 + 6 1.00315450D+01, 1.01153572D+01, 1.01972751D+01, 1.03542411D+01, Se2 + 7 1.05025311D+01, 1.06929635D+01, 1.08737659D+01, 1.09308553D+01, Se2 + 8 1.09824879D+01, 1.10303830D+01, 1.10896408D+01, 1.11583568D+01, Se2 + 9 1.12540683D+01, 1.13811640D+01, 1.15420004D+01, 1.17256709D+01, Se2 + A 1.19218020D+01, 1.23039482D+01, 1.27331472D+01, 1.31462784D+01, Se2 + B 1.34991022D+01, 1.38189611D+01, 1.44526285D+01, 1.47711087D+01, Se2 + C 1.50701569D+01, 1.53826254D+01, 1.56392350D+01, 1.59390848D+01, Se2 + D 1.62344207D+01, 1.64336430D+01, 1.65121336D+01, 1.65616797D+01, Se2 + E 7*0.0D+00/ Se2 + DATA TK_Sb2/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Sb2 + 2 1.053299777726, 1.136849921505, 1.236250148925, 1.348324877791, Sb2 + 3 1.427599765747, 1.508750195069, 1.584700041012, 1.665024962998, Sb2 + 4 1.739949788708, 1.820075194240, 1.979274988472, 2.110799840847, Sb2 + 5 2.249125144583, 2.401249875395, 2.561625149061, 2.697575225876, Sb2 + 6 2.836324810179, 3.104049690058, 3.210899880046, 3.321274969799, Sb2 + 7 3.527100072700, 3.604649594997, 3.682399891709, 3.840575047705, Sb2 + 8 3.920674982128, 4.003849856896, 4.063999748345, 4.132824774571, Sb2 + 9 4.181874989666, 4.238200082680, 4.309550310016, 4.359424746228, Sb2 + A 4.415224931424, 4.493900067978, 4.583775228243, 4.669099889455, Sb2 + B 4.753649834486, 4.946600045381, 5.064674636108, 5.202300320203, Sb2 + C 5.330375002502, 5.463874925982, 5.676124999240, 5.846600008624, Sb2 + D 5.941424882034, 6.000000000000, 9*0.0D+00/ Sb2 + DATA K_Sb2/ 070820 + 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04216482D-01, Sb2 + 2 9.98884746D-01, 2.35587028D+00, 3.69274231D+00, 4.91129339D+00, Sb2 + 3 5.62548341D+00, 6.25383299D+00, 6.76337331D+00, 7.23334925D+00, Sb2 + 4 7.61810082D+00, 7.98135901D+00, 8.58328428D+00, 8.98386997D+00, Sb2 + 5 9.32947400D+00, 9.63661370D+00, 9.89500298D+00, 1.00734238D+01, Sb2 + 6 1.02261842D+01, 1.04615635D+01, 1.05403384D+01, 1.06173727D+01, Sb2 + 7 1.07756053D+01, 1.08509219D+01, 1.09378666D+01, 1.11379006D+01, Sb2 + 8 1.12406463D+01, 1.13473307D+01, 1.14324517D+01, 1.15548029D+01, Sb2 + 9 1.16696445D+01, 1.18381266D+01, 1.21069925D+01, 1.23227308D+01, Sb2 + A 1.25784819D+01, 1.29436122D+01, 1.33434439D+01, 1.36939003D+01, Sb2 + B 1.40104919D+01, 1.46289723D+01, 1.49489062D+01, 1.52795597D+01, Sb2 + C 1.55561141D+01, 1.58207519D+01, 1.62071369D+01, 1.64972575D+01, Sb2 + D 1.66533872D+01, 1.67483970D+01, 9*0.0D+00/ Sb2 + DATA TK_Te2/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, Te2 + 2 1.052774765548, 1.135500149987, 1.233675101574, 1.344724822426, Te2 + 3 1.422450123611, 1.502225057925, 1.575999835006, 1.656474950577, Te2 + 4 1.733625107285, 1.813950037592, 1.972974870277, 2.209425148847, Te2 + 5 2.502699632982, 2.711949717622, 2.909274954342, 3.058275053410, Te2 + 6 3.192775063649, 3.347249909062, 3.493875085814, 3.640375267889, Te2 + 7 3.763800075280, 3.852299981776, 3.938549842429, 4.014675269200, Te2 + 8 4.084975051258, 4.145275408466, 4.197525230585, 4.249175159809, Te2 + 9 4.298424850387, 4.349025170097, 4.410950054713, 4.472224895384, Te2 + A 4.562924943370, 4.655149762083, 4.733799856628, 4.810525327923, Te2 + B 4.985999856890, 5.211124851613, 5.345500188722, 5.469600171425, Te2 + C 5.633624931787, 5.809225266460, 5.923799932155, 5.970375202893, Te2 + D 6.000000000000, 10*0.0D+00/ Te2 + DATA K_Te2/ 070820 + 1 -2.22806564D-05, 6.10403393D-02, 1.52548596D-01, 3.83822220D-01, Te2 + 2 9.48669676D-01, 2.23993185D+00, 3.51261412D+00, 4.68028482D+00, Te2 + 3 5.35989776D+00, 5.96162496D+00, 6.44575282D+00, 6.90752398D+00, Te2 + 4 7.29557532D+00, 7.65172072D+00, 8.23953410D+00, 8.89180550D+00, Te2 + 5 9.43957801D+00, 9.71078044D+00, 9.89897384D+00, 1.00031726D+01, Te2 + 6 1.00779732D+01, 1.01594035D+01, 1.02497000D+01, 1.03598891D+01, Te2 + 7 1.04620724D+01, 1.05342467D+01, 1.06018752D+01, 1.06639165D+01, Te2 + 8 1.07346182D+01, 1.08202399D+01, 1.09257955D+01, 1.10677361D+01, Te2 + 9 1.12406020D+01, 1.14523863D+01, 1.17450589D+01, 1.20524854D+01, Te2 + A 1.25069999D+01, 1.29423499D+01, 1.32834084D+01, 1.35883337D+01, Te2 + B 1.41924658D+01, 1.48182064D+01, 1.51343525D+01, 1.53991736D+01, Te2 + C 1.57198147D+01, 1.60369508D+01, 1.62336692D+01, 1.63118785D+01, Te2 + D 1.63611705D+01, 10*0.0D+00/ Te2 + DATA TK_I2/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, I2 + 2 1.051599909290, 1.132525170361, 1.228149961511, 1.336625073803, I2 + 3 1.414324937214, 1.494499880394, 1.569150149865, 1.648975066210, I2 + 4 1.726549946246, 1.806599883715, 1.966625187309, 2.167474560106, I2 + 5 2.386175026043, 2.580149956489, 2.784224977262, 2.957175387020, I2 + 6 3.135125209390, 3.204225059414, 3.272824990983, 3.339425039856, I2 + 7 3.396025280421, 3.489999756686, 3.574999800273, 3.711974717061, I2 + 8 3.798824939757, 3.914225095912, 3.988799984007, 4.059050204265, I2 + 9 4.095250210775, 4.129550030461, 4.166499715825, 4.205375005989, I2 + A 4.241350080217, 4.277050064821, 4.319824736889, 4.363774966168, I2 + B 4.399524690111, 4.435575322478, 4.480599684053, 4.522025102185, I2 + C 4.599500288519, 4.671824776235, 4.741150014882, 4.832225421394, I2 + D 4.944724753234, 5.077950262269, 5.209225175753, 5.331725282637, I2 + E 5.459325160978, 5.670874925753, 5.840425064599, 5.939224709317, I2 + F 6.000000000000, 2*0.0D+00/ I2 + DATA K_I2/ 070820 + 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87172827D-01, I2 + 2 9.57100908D-01, 2.26394356D+00, 3.55116584D+00, 4.74024856D+00, I2 + 3 5.44938720D+00, 6.07951355D+00, 6.58856221D+00, 7.06352071D+00, I2 + 4 7.46718941D+00, 7.83308965D+00, 8.43836067D+00, 9.01185099D+00, I2 + 5 9.46313374D+00, 9.75671837D+00, 9.99169558D+00, 1.01497441D+01, I2 + 6 1.02843179D+01, 1.03300869D+01, 1.03712407D+01, 1.04049703D+01, I2 + 7 1.04258273D+01, 1.04350785D+01, 1.04079684D+01, 1.03069580D+01, I2 + 8 1.02333135D+01, 1.01548714D+01, 1.01245905D+01, 1.01194473D+01, I2 + 9 1.01319299D+01, 1.01592145D+01, 1.02126291D+01, 1.03047529D+01, I2 + A 1.04293413D+01, 1.05919519D+01, 1.08319247D+01, 1.11150555D+01, I2 + B 1.13601788D+01, 1.16115336D+01, 1.19218292D+01, 1.21975511D+01, I2 + C 1.26777355D+01, 1.30804236D+01, 1.34267984D+01, 1.38295474D+01, I2 + D 1.42585094D+01, 1.46898747D+01, 1.50540465D+01, 1.53536415D+01, I2 + E 1.56351162D+01, 1.60536259D+01, 1.63598260D+01, 1.65300747D+01, I2 + F 1.66324970D+01, 2*0.0D+00/ I2 + DATA TK_Cs2/ 070820 + 1 1.000000000000, 1.006875170543, 1.017499936023, 1.044750072213, Cs2 + 2 1.114624838756, 1.192925118979, 1.293375057453, 1.410024850941, Cs2 + 3 1.535549866210, 1.663049930801, 1.800950024763, 1.944000145851, Cs2 + 4 2.092399757222, 2.239549859796, 2.387149864536, 2.570999914853, Cs2 + 5 2.732625048618, 2.876224796267, 2.998375276372, 3.084400149204, Cs2 + 6 3.176025015916, 3.268650169465, 3.367000179791, 3.453575156692, Cs2 + 7 3.533450114413, 3.600350323758, 3.664999939542, 3.702200270153, Cs2 + 8 3.740074781475, 3.775049630095, 3.809500301903, 3.862975119076, Cs2 + 9 3.914824992288, 3.952825281577, 3.990799949592, 4.038675188777, Cs2 + A 4.083425303097, 4.167624577773, 4.271050282104, 4.374000158301, Cs2 + B 4.488050104954, 4.602899890121, 4.783325118891, 4.960949888797, Cs2 + C 5.140700221178, 5.318324970073, 5.596550012781, 5.850950213048, Cs2 + D 5.941499897869, 6.000000000000, 9*0.0D+00/ Cs2 + DATA K_Cs2/ 070820 + 1 7.36910846D-06, 1.12463297D-01, 2.83085096D-01, 7.03688335D-01, Cs2 + 2 1.67889634D+00, 2.61622770D+00, 3.61742379D+00, 4.54948654D+00, Cs2 + 3 5.33456142D+00, 5.95350980D+00, 6.46938962D+00, 6.87867498D+00, Cs2 + 4 7.20400371D+00, 7.45401662D+00, 7.65199580D+00, 7.84527145D+00, Cs2 + 5 7.97872959D+00, 8.07238519D+00, 8.12993460D+00, 8.15433211D+00, Cs2 + 6 8.16425529D+00, 8.16176442D+00, 8.15758783D+00, 8.16693097D+00, Cs2 + 7 8.20065601D+00, 8.26160144D+00, 8.36896656D+00, 8.46369892D+00, Cs2 + 8 8.59320010D+00, 8.74691956D+00, 8.93146649D+00, 9.27548337D+00, Cs2 + 9 9.65505663D+00, 9.94658649D+00, 1.02392422D+01, 1.06004050D+01, Cs2 + A 1.09237005D+01, 1.14840664D+01, 1.20829219D+01, 1.25903389D+01, Cs2 + B 1.30672672D+01, 1.34761076D+01, 1.40120495D+01, 1.44514147D+01, Cs2 + C 1.48373068D+01, 1.51801417D+01, 1.56693140D+01, 1.60865415D+01, Cs2 + D 1.62308026D+01, 1.63231419D+01, 9*0.0D+00/ Cs2 + DATA TK_H2p/ 070820 + 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2+ + 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2+ + 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2+ + 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2+ + 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2+ + 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2+ + 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2+ + 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2+ + 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2+ + A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2+ + B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2+ + DATA K_H2p/ 070820 + 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2+ + 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2+ + 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2+ + 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2+ + 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2+ + 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2+ + 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2+ + 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2+ + 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2+ + A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2+ + B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2+ + DATA TK_He2p/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2+ + 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2+ + 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2+ + 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2+ + 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2+ + 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2+ + 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2+ + 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2+ + 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2+ + A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2+ + B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2+ + C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2+ + D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2+ + E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2+ + F 5.940424670899, 5.976750092199, 6.000000000000/ He2+ + DATA K_He2p/ 070820 + 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2+ + 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2+ + 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2+ + 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2+ + 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2+ + 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2+ + 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2+ + 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2+ + 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2+ + A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2+ + B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2+ + C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2+ + D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2+ + E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2+ + F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2+ + DATA TK_C2p/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2+ + 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2+ + 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2+ + 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2+ + 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2+ + 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2+ + 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2+ + 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2+ + 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2+ + A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2+ + B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2+ + C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2+ + DATA K_C2p/ 070820 + 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2+ + 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2+ + 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2+ + 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2+ + 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2+ + 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2+ + 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2+ + 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2+ + 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2+ + A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2+ + B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2+ + C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2+ + DATA TK_N2p/ 070820 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2+ + 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2+ + 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2+ + 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2+ + 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2+ + 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2+ + 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2+ + 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2+ + 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2+ + A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2+ + B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2+ + C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2+ + D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2+ + DATA K_N2p/ 070820 + 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2+ + 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2+ + 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2+ + 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2+ + 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2+ + 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2+ + 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2+ + 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2+ + 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2+ + A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2+ + B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2+ + C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2+ + D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2+ + DATA TK_O2p/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2+ + 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2+ + 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2+ + 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2+ + 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2+ + 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2+ + 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2+ + 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2+ + 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2+ + A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2+ + B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2+ + C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2+ + D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2+ + E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2+ + DATA K_O2p/ 070820 + 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2+ + 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2+ + 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2+ + 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2+ + 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2+ + 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2+ + 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2+ + 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2+ + 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2+ + A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2+ + B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2+ + C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2+ + D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2+ + E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2+ + DATA TK_Ne2p/ 070820 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2+ + 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2+ + 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2+ + 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2+ + 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2+ + 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2+ + 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2+ + 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2+ + 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2+ + A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2+ + B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2+ + C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2+ + D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2+ + E 6.000000000000, 6*0.0D+00/ Ne2+ + DATA K_Ne2p/ 070820 + 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2+ + 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2+ + 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2+ + 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2+ + 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2+ + 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2+ + 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2+ + 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2+ + 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2+ + A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2+ + B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2+ + C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2+ + D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2+ + E 1.81720196D+01, 6*0.0D+00/ Ne2+ + DATA TK_P2p/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2+ + 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2+ + 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2+ + 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2+ + 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2+ + 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2+ + 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2+ + 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2+ + 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2+ + A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2+ + B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2+ + C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2+ + D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2+ + DATA K_P2p/ 070820 + 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2+ + 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2+ + 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2+ + 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2+ + 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2+ + 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2+ + 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2+ + 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2+ + 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2+ + A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2+ + B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2+ + C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2+ + D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2+ + DATA TK_S2p/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2+ + 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2+ + 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2+ + 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2+ + 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2+ + 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2+ + 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2+ + 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2+ + 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2+ + A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2+ + B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2+ + C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2+ + D 6.000000000000, 10*0.0D+00/ S2+ + DATA K_S2p/ 070820 + 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2+ + 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2+ + 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2+ + 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2+ + 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2+ + 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2+ + 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2+ + 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2+ + 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2+ + A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2+ + B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2+ + C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2+ + D 1.71056381D+01, 10*0.0D+00/ S2+ + DATA TK_H2m/ 070820 + 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023100039249, H2- + 2 1.059024930851, 1.151400131302, 1.264049855727, 1.388499822092, H2- + 3 1.473999875076, 1.559374925157, 1.645574995030, 1.734200119938, H2- + 4 1.830124917139, 1.913874945108, 2.097124911746, 2.212874685749, H2- + 5 2.353474792964, 2.484624731491, 2.674975178052, 2.861549973073, H2- + 6 3.038025289555, 3.211824733834, 3.507574721109, 3.615524889349, H2- + 7 3.716624882218, 3.962474607799, 4.049275032737, 4.134050035998, H2- + 8 4.202725305700, 4.270150425297, 4.359724697384, 4.400474716054, H2- + 9 4.441349857104, 4.521425212931, 4.590924996416, 4.670050077934, H2- + A 4.747475410138, 4.822175171682, 4.896350233074, 5.081100161996, H2- + B 5.278549980054, 5.504475000944, 5.817125048801, 5.927299805258, H2- + C 6.000000000000, 14*0.0D+00/ H2- + DATA K_H2m/ 070820 + 1 -2.61176324D-06, 5.40229595D-02, 1.37583517D-01, 3.47445986D-01, H2- + 2 8.58264867D-01, 2.02459227D+00, 3.20786246D+00, 4.27726138D+00, H2- + 3 4.89855581D+00, 5.44458239D+00, 5.93258960D+00, 6.37823978D+00, H2- + 4 6.80629744D+00, 7.14032566D+00, 7.76063327D+00, 8.08430700D+00, H2- + 5 8.42232094D+00, 8.70011181D+00, 9.06421849D+00, 9.39229154D+00, H2- + 6 9.68338983D+00, 9.94975054D+00, 1.03272173D+01, 1.04315927D+01, H2- + 7 1.05108993D+01, 1.06531164D+01, 1.06987064D+01, 1.07461772D+01, H2- + 8 1.07907072D+01, 1.08483764D+01, 1.09757197D+01, 1.10645276D+01, H2- + 9 1.11760169D+01, 1.14478239D+01, 1.17135733D+01, 1.20175747D+01, H2- + A 1.22996798D+01, 1.25520131D+01, 1.27830695D+01, 1.32857720D+01, H2- + B 1.37375633D+01, 1.41854788D+01, 1.47358665D+01, 1.49183518D+01, H2- + C 1.50365827D+01, 14*0.0D+00/ H2- + DATA TK_C2m/ 070820 + 1 1.000000000000, 1.003550070088, 1.009150206014, 1.023375048615, C2- + 2 1.059799948020, 1.153125168449, 1.264099856899, 1.394949969312, C2- + 3 1.475749910615, 1.556374851180, 1.641399901379, 1.730850041849, C2- + 4 1.907524780800, 2.087199663971, 2.219200082415, 2.362825128770, C2- + 5 2.492075220453, 2.624500082465, 2.780149757279, 3.004324967863, C2- + 6 3.189499650381, 3.350075376581, 3.489999756686, 3.610249708845, C2- + 7 3.693649935786, 3.785825021348, 3.868025227748, 3.959225179019, C2- + 8 4.053374951514, 4.136524975469, 4.212774681484, 4.298274816108, C2- + 9 4.340300088603, 4.380974958697, 4.467224790237, 4.541449717164, C2- + A 4.626449755403, 4.706875319070, 4.852499959973, 5.084925046272, C2- + B 5.498850199039, 5.698075129784, 5.847499859363, 5.942225050942, C2- + C 6.000000000000, 14*0.0D+00/ C2- + DATA K_C2m/ 070820 + 1 1.00415703D-04, 6.60225308D-02, 1.69071805D-01, 4.25789772D-01, C2- + 2 1.05156637D+00, 2.46893285D+00, 3.86288182D+00, 5.18631783D+00, C2- + 3 5.86500294D+00, 6.45550466D+00, 6.99842062D+00, 7.49490299D+00, C2- + 4 8.29754753D+00, 8.93541973D+00, 9.32351077D+00, 9.69041060D+00, C2- + 5 9.98397675D+00, 1.02574678D+01, 1.05494301D+01, 1.09145299D+01, C2- + 6 1.11644091D+01, 1.13470464D+01, 1.14908365D+01, 1.16132063D+01, C2- + 7 1.16983836D+01, 1.17871479D+01, 1.18546764D+01, 1.19125992D+01, C2- + 8 1.19577097D+01, 1.19958266D+01, 1.20446483D+01, 1.21414843D+01, C2- + 9 1.22136170D+01, 1.23001749D+01, 1.25278563D+01, 1.27497734D+01, C2- + A 1.30076040D+01, 1.32425864D+01, 1.36351670D+01, 1.41828333D+01, C2- + B 1.49937096D+01, 1.53366150D+01, 1.55820270D+01, 1.57339672D+01, C2- + C 1.58255713D+01, 14*0.0D+00/ C2- + DATA TK_LiH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, LiH + 2 1.052274796699, 1.134025209300, 1.232050073171, 1.342500200025, LiH + 3 1.418475034436, 1.494499880394, 1.640474875446, 1.797775140210, LiH + 4 1.959175026025, 2.111650013997, 2.282975189986, 2.432974979127, LiH + 5 2.576275093550, 2.886624960980, 3.029999745273, 3.192325070075, LiH + 6 3.410024835226, 3.488924935977, 3.574024967406, 3.735949853045, LiH + 7 3.816724941811, 3.896450210142, 3.939799635673, 3.985449749496, LiH + 8 4.034000028867, 4.095550162090, 4.138600042474, 4.186425189198, LiH + 9 4.255600034005, 4.335424973714, 4.399174748648, 4.439074734538, LiH + A 4.474250212716, 4.570024691852, 4.633975000248, 4.698250098173, LiH + B 4.772849968722, 4.848174979224, 5.005325048590, 5.210075043878, LiH + C 5.324849837394, 5.437624986214, 5.595900117118, 5.786675197661, LiH + D 5.914500038703, 5.966674876855, 6.000000000000, 8*0.0D+00/ LiH + DATA K_LiH/ 070820 + 1 -2.13028129D-05, 5.23044099D-02, 1.30533337D-01, 3.28371351D-01, LiH + 2 8.12282282D-01, 1.91866762D+00, 3.02474228D+00, 4.04049716D+00, LiH + 3 4.62543374D+00, 5.13501614D+00, 5.94403907D+00, 6.62860644D+00, LiH + 4 7.18955165D+00, 7.62779082D+00, 8.04681672D+00, 8.36895368D+00, LiH + 5 8.64759302D+00, 9.16184321D+00, 9.35427847D+00, 9.53628339D+00, LiH + 6 9.72093911D+00, 9.77045980D+00, 9.81465742D+00, 9.88976129D+00, LiH + 7 9.93675694D+00, 1.00027476D+01, 1.00517362D+01, 1.01156055D+01, LiH + 8 1.01969332D+01, 1.03148755D+01, 1.04029451D+01, 1.05033456D+01, LiH + 9 1.06541170D+01, 1.08523907D+01, 1.10508838D+01, 1.11987013D+01, LiH + A 1.13428460D+01, 1.17739534D+01, 1.20669523D+01, 1.23495912D+01, LiH + B 1.26555461D+01, 1.29386895D+01, 1.34538588D+01, 1.40090936D+01, LiH + C 1.42825914D+01, 1.45347991D+01, 1.48698696D+01, 1.52512095D+01, LiH + D 1.54942841D+01, 1.55907892D+01, 1.56516440D+01, 8*0.0D+00/ LiH + DATA TK_BeH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, BeH + 2 1.051424938481, 1.131825156753, 1.228024957857, 1.336225067952, BeH + 3 1.411074872914, 1.486775183269, 1.631175139395, 1.784224820612, BeH + 4 1.943300137072, 2.099050184748, 2.264075141106, 2.422124741820, BeH + 5 2.584350153029, 2.696374988669, 2.798324839792, 3.060100422519, BeH + 6 3.324724842027, 3.462574643011, 3.582950393832, 3.666099771449, BeH + 7 3.754124924289, 3.852100015492, 3.951000030563, 4.033275151906, BeH + 8 4.115399860213, 4.163050285263, 4.211549780725, 4.269875423639, BeH + 9 4.332875410576, 4.384725163738, 4.427374791151, 4.464375030922, BeH + A 4.516300123933, 4.563249887905, 4.634600135135, 4.709025206866, BeH + B 4.776499926409, 4.842699777992, 4.988075089020, 5.095575173777, BeH + C 5.210699929434, 5.328850117787, 5.453850124950, 5.574374920653, BeH + D 5.694299811920, 5.894750392552, 5.958175352778, 6.000000000000, BeH + E 7*0.0D+00/ BeH + DATA K_BeH/ 070820 + 1 -1.84414896D-05, 5.09403000D-02, 1.26145531D-01, 3.17302528D-01, BeH + 2 7.85054655D-01, 1.85636698D+00, 2.92804645D+00, 3.91404274D+00, BeH + 3 4.48687440D+00, 4.99193512D+00, 5.78986012D+00, 6.45695152D+00, BeH + 4 7.01300609D+00, 7.46273893D+00, 7.86845163D+00, 8.20963454D+00, BeH + 5 8.52626514D+00, 8.72973067D+00, 8.90499696D+00, 9.30518698D+00, BeH + 6 9.62153460D+00, 9.74887479D+00, 9.83786798D+00, 9.88609869D+00, BeH + 7 9.92617077D+00, 9.96393333D+00, 1.00082604D+01, 1.00637295D+01, BeH + 8 1.01539717D+01, 1.02310498D+01, 1.03328436D+01, 1.04892569D+01, BeH + 9 1.07025615D+01, 1.09153806D+01, 1.11156996D+01, 1.13052037D+01, BeH + A 1.15871273D+01, 1.18475949D+01, 1.22337266D+01, 1.26073139D+01, BeH + B 1.29139801D+01, 1.31851504D+01, 1.36898312D+01, 1.39989375D+01, BeH + C 1.42861277D+01, 1.45470192D+01, 1.47974599D+01, 1.50226165D+01, BeH + D 1.52367209D+01, 1.55819925D+01, 1.56890651D+01, 1.57592045D+01, BeH + E 7*0.0D+00/ BeH + DATA TK_BH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, BH + 2 1.052649762648, 1.135000234610, 1.232975092185, 1.344149920008, BH + 3 1.419650069795, 1.495524902450, 1.641774911892, 1.796800116372, BH + 4 1.957049957692, 2.113375036229, 2.278949920508, 2.440749740871, BH + 5 2.607475077804, 2.713574854108, 2.813824792128, 3.104749573671, BH + 6 3.377799648471, 3.513675056744, 3.647649992352, 3.724250219778, BH + 7 3.802724814311, 3.895300411940, 3.982525058549, 4.065824744785, BH + 8 4.150274682688, 4.197325197679, 4.244100058211, 4.327350304538, BH + 9 4.387524809920, 4.427049844569, 4.462649659801, 4.554050103313, BH + A 4.621525207729, 4.690199634694, 4.769225282788, 4.849400249237, BH + B 5.011050049237, 5.129550027046, 5.256824817751, 5.380000122156, BH + C 5.506874803327, 5.703525180255, 5.855149556867, 5.944924705384, BH + D 6.000000000000, 10*0.0D+00/ BH + DATA K_BH/ 070820 + 1 3.42198070D-05, 5.65330709D-02, 1.40808444D-01, 3.54688910D-01, BH + 2 8.78173729D-01, 2.07951732D+00, 3.27685863D+00, 4.38822883D+00, BH + 3 5.02134958D+00, 5.57593468D+00, 6.45876056D+00, 7.19130346D+00, BH + 4 7.79263643D+00, 8.27215916D+00, 8.69995165D+00, 9.06279531D+00, BH + 5 9.39728020D+00, 9.59463253D+00, 9.77148719D+00, 1.02261130D+01, BH + 6 1.05549554D+01, 1.06797880D+01, 1.07748225D+01, 1.08146656D+01, BH + 7 1.08442058D+01, 1.08676755D+01, 1.08874063D+01, 1.09209683D+01, BH + 8 1.09996087D+01, 1.10764331D+01, 1.11817764D+01, 1.14442893D+01, BH + 9 1.16943197D+01, 1.18848048D+01, 1.20711994D+01, 1.25844396D+01, BH + A 1.29631301D+01, 1.33270443D+01, 1.37097602D+01, 1.40577450D+01, BH + B 1.46518561D+01, 1.50151119D+01, 1.53551019D+01, 1.56470776D+01, BH + C 1.59196054D+01, 1.63024578D+01, 1.65756719D+01, 1.67313786D+01, BH + D 1.68251948D+01, 10*0.0D+00/ BH + DATA TK_CH/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022050010844, CH + 2 1.056374861110, 1.144124963072, 1.252475065149, 1.373349973423, CH + 3 1.533899836197, 1.695725202191, 1.865574798485, 2.026174870434, CH + 4 2.178950083624, 2.342199778313, 2.504224945134, 2.681800004125, CH + 5 2.812949938790, 2.946700058740, 3.236975084621, 3.344925274195, CH + 6 3.459075195645, 3.608824854221, 3.762324827551, 3.831050151331, CH + 7 3.904024895972, 4.002499571355, 4.091474906182, 4.170250045607, CH + 8 4.247800392721, 4.291099757399, 4.335899893551, 4.378699843505, CH + 9 4.420899914204, 4.461474800790, 4.501549747839, 4.567275059337, CH + A 4.640925181994, 4.715175132430, 4.795724961504, 4.878624826950, CH + B 5.029299855701, 5.153949909993, 5.280074745284, 5.418999858689, CH + C 5.543249705087, 5.736124893218, 5.899449723981, 5.960774913304, CH + D 6.000000000000, 10*0.0D+00/ CH + DATA K_CH/ 070820 + 1 -2.79597612D-05, 5.09390858D-02, 1.28673922D-01, 3.25207266D-01, CH + 2 8.07611176D-01, 1.92176339D+00, 3.09569894D+00, 4.18938606D+00, CH + 3 5.35803389D+00, 6.27791750D+00, 7.03474826D+00, 7.60721562D+00, CH + 4 8.05916501D+00, 8.47103644D+00, 8.82856197D+00, 9.17977281D+00, CH + 5 9.41914085D+00, 9.64780023D+00, 1.00775413D+01, 1.02063788D+01, CH + 6 1.03207989D+01, 1.04373416D+01, 1.05200884D+01, 1.05453563D+01, CH + 7 1.05648691D+01, 1.05830369D+01, 1.05996962D+01, 1.06283417D+01, CH + 8 1.06946592D+01, 1.07632011D+01, 1.08691252D+01, 1.10099062D+01, CH + 9 1.11878263D+01, 1.13911562D+01, 1.16148565D+01, 1.20062176D+01, CH + A 1.24440241D+01, 1.28567605D+01, 1.32589057D+01, 1.36215039D+01, CH + B 1.41629216D+01, 1.45207854D+01, 1.48245984D+01, 1.51137418D+01, CH + C 1.53462357D+01, 1.56782716D+01, 1.59436999D+01, 1.60410966D+01, CH + D 1.61029153D+01, 10*0.0D+00/ CH + DATA TK_NH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, NH + 2 1.050775046902, 1.130350128435, 1.222474825403, 1.330724949353, NH + 3 1.401025114942, 1.473374863333, 1.615524801426, 1.762599822545, NH + 4 1.918275026588, 2.085999874786, 2.259850202146, 2.450950001765, NH + 5 2.648899797160, 2.834125173178, 3.001824694785, 3.206300196672, NH + 6 3.453775125182, 3.710349978976, 3.812749964153, 3.915174933963, NH + 7 4.023624867192, 4.111249930410, 4.188724801591, 4.229924538497, NH + 8 4.265750218768, 4.317625098873, 4.357450049574, 4.399999610669, NH + 9 4.442775055690, 4.483474923645, 4.522075092957, 4.592199793842, NH + A 4.632324713419, 4.670849941957, 4.750124981784, 4.824599862353, NH + B 4.898699823437, 5.065499691539, 5.172924756935, 5.293649786707, NH + C 5.404049886921, 5.518575160445, 5.708150344193, 5.857350041574, NH + D 5.945724847885, 6.000000000000, 9*0.0D+00/ NH + DATA K_NH/ 070820 + 1 -5.04150184D-05, 5.28752412D-02, 1.30379345D-01, 3.28240101D-01, NH + 2 8.12961769D-01, 1.92962503D+00, 3.01652912D+00, 4.06301272D+00, NH + 3 4.63407886D+00, 5.14857439D+00, 5.98596085D+00, 6.66900267D+00, NH + 4 7.24783741D+00, 7.75583496D+00, 8.19586985D+00, 8.61189511D+00, NH + 5 8.99408797D+00, 9.32204607D+00, 9.59885599D+00, 9.90420050D+00, NH + 6 1.02084951D+01, 1.04327096D+01, 1.04944143D+01, 1.05422370D+01, NH + 7 1.05842240D+01, 1.06195763D+01, 1.06615071D+01, 1.06940392D+01, NH + 8 1.07331283D+01, 1.08182143D+01, 1.09163005D+01, 1.10609762D+01, NH + 9 1.12505497D+01, 1.14676289D+01, 1.16981003D+01, 1.21475486D+01, NH + A 1.24076041D+01, 1.26521409D+01, 1.31271613D+01, 1.35312488D+01, NH + B 1.38917849D+01, 1.45694937D+01, 1.49267636D+01, 1.52731937D+01, NH + C 1.55513153D+01, 1.58107619D+01, 1.61945753D+01, 1.64695568D+01, NH + D 1.66247003D+01, 1.67177641D+01, 9*0.0D+00/ NH + DATA TK_OH/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021324998000, OH + 2 1.054499805562, 1.139499863731, 1.241174778081, 1.358200106144, OH + 3 1.507375160917, 1.684649921842, 1.841900185933, 2.001149807673, OH + 4 2.149224748488, 2.297199716511, 2.491525104348, 2.693075017012, OH + 5 2.843099856908, 2.983699872370, 3.261125037516, 3.479549612553, OH + 6 3.702650308940, 3.838599856359, 3.951275086163, 4.047974750653, OH + 7 4.140200307548, 4.180375240394, 4.219025050153, 4.259100031684, OH + 8 4.296974729176, 4.334550122761, 4.375324934610, 4.414175104774, OH + 9 4.452300297833, 4.491125007226, 4.528824929609, 4.594200096655, OH + A 4.666574694160, 4.737600179368, 4.808200030712, 4.877274612947, OH + B 5.057049952040, 5.170325009855, 5.287575376390, 5.398774822319, OH + C 5.513074920717, 5.703950107763, 5.855349600932, 5.944949701223, OH + D 6.000000000000, 10*0.0D+00/ OH + DATA K_OH/ 070820 + 1 -5.55171928D-05, 5.21032867D-02, 1.31273591D-01, 3.31176110D-01, OH + 2 8.20214080D-01, 1.94190607D+00, 3.07290240D+00, 4.14662834D+00, OH + 3 5.23984063D+00, 6.23859404D+00, 6.93074607D+00, 7.50680842D+00, OH + 4 7.96515564D+00, 8.36897547D+00, 8.83631645D+00, 9.26346764D+00, OH + 5 9.55281446D+00, 9.80591530D+00, 1.02499802D+01, 1.05335558D+01, OH + 6 1.07567045D+01, 1.08599428D+01, 1.09249285D+01, 1.09668595D+01, OH + 7 1.10011648D+01, 1.10178364D+01, 1.10379740D+01, 1.10672118D+01, OH + 8 1.11082699D+01, 1.11688405D+01, 1.12653386D+01, 1.13932525D+01, OH + 9 1.15541910D+01, 1.17497053D+01, 1.19618537D+01, 1.23545901D+01, OH + A 1.27869359D+01, 1.31823847D+01, 1.35383497D+01, 1.38509792D+01, OH + B 1.45254007D+01, 1.48711404D+01, 1.51830116D+01, 1.54463500D+01, OH + C 1.56924457D+01, 1.60642814D+01, 1.63355902D+01, 1.64893907D+01, OH + D 1.65819522D+01, 10*0.0D+00/ OH + DATA TK_HF/ 070820 + 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020724987371, HF + 2 1.052899768447, 1.135950073826, 1.231000043672, 1.345549794115, HF + 3 1.417300000685, 1.492149819144, 1.636275028123, 1.789824967484, HF + 4 1.952074841093, 2.119674934425, 2.293649787097, 2.460799898639, HF + 5 2.639775292338, 2.824074959462, 2.989749807487, 3.278849930884, HF + 6 3.387874879999, 3.500274943540, 3.720125230512, 3.855499659323, HF + 7 3.968274885307, 4.062649990594, 4.154424823767, 4.234424755172, HF + 8 4.312075064027, 4.357074974023, 4.403724949330, 4.448899984751, HF + 9 4.493000220384, 4.536400144282, 4.590125123522, 4.639225175607, HF + A 4.675025202534, 4.712149684099, 4.787975302072, 4.856424851296, HF + B 4.923374845812, 5.081550260168, 5.195899894716, 5.313999741546, HF + C 5.426224977355, 5.542174597948, 5.724900380576, 5.876924683025, HF + D 5.952575321834, 6.000000000000, 9*0.0D+00/ HF + DATA K_HF/ 070820 + 1 4.64717759D-05, 5.86043066D-02, 1.45717442D-01, 3.66940351D-01, HF + 2 9.07037336D-01, 2.15018409D+00, 3.34132539D+00, 4.50785891D+00, HF + 3 5.11629902D+00, 5.66888958D+00, 6.54440838D+00, 7.27259172D+00, HF + 4 7.88173666D+00, 8.39351219D+00, 8.84369058D+00, 9.22834596D+00, HF + 5 9.60640319D+00, 9.96788841D+00, 1.02717763D+01, 1.07467368D+01, HF + 6 1.09014892D+01, 1.10443449D+01, 1.12725359D+01, 1.13776604D+01, HF + 7 1.14421558D+01, 1.14804954D+01, 1.15096051D+01, 1.15390832D+01, HF + 8 1.15937296D+01, 1.16530658D+01, 1.17495873D+01, 1.18857995D+01, HF + 9 1.20621847D+01, 1.22734220D+01, 1.25713715D+01, 1.28600320D+01, HF + A 1.30708254D+01, 1.32844308D+01, 1.36938241D+01, 1.40263881D+01, HF + B 1.43177063D+01, 1.48911861D+01, 1.52274360D+01, 1.55256293D+01, HF + C 1.57756934D+01, 1.60099424D+01, 1.63461728D+01, 1.66064342D+01, HF + D 1.67316217D+01, 1.68089873D+01, 9*0.0D+00/ HF + DATA TK_NaH/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, NaH + 2 1.049550166139, 1.127050043503, 1.219674853336, 1.324924838431, NaH + 3 1.396350002955, 1.468250074431, 1.606650046743, 1.754375098313, NaH + 4 1.905100205425, 2.031925143077, 2.167074621454, 2.285674995114, NaH + 5 2.406600069213, 2.597349877287, 2.845300204581, 3.138500019518, NaH + 6 3.328600167691, 3.426574936482, 3.522924971808, 3.611374942174, NaH + 7 3.698400090422, 3.772325051956, 3.823949973567, 3.870750048119, NaH + 8 3.907850209532, 3.943200010938, 3.992525312423, 4.046249859958, NaH + 9 4.099525292209, 4.149449715174, 4.188574827144, 4.230674676028, NaH + A 4.278624971102, 4.340350080848, 4.377349610310, 4.420424991508, NaH + B 4.475650264369, 4.547299709766, 4.602449966965, 4.664874978616, NaH + C 4.729849552294, 4.796749783581, 4.926199995591, 5.026499937170, NaH + D 5.129950117091, 5.241150012099, 5.345250230172, 5.541949634622, NaH + E 5.725075390842, 5.894875418305, 5.958925227007, 6.000000000000, NaH + F 3*0.0D+00/ NaH + DATA K_NaH/ 070820 + 1 -1.54399171D-05, 4.97272203D-02, 1.21754072D-01, 3.06023632D-01, NaH + 2 7.57797676D-01, 1.79815246D+00, 2.84543274D+00, 3.82550183D+00, NaH + 3 4.38724966D+00, 4.88309082D+00, 5.67866980D+00, 6.35188136D+00, NaH + 4 6.90471679D+00, 7.29428002D+00, 7.65401818D+00, 7.93443886D+00, NaH + 5 8.19435636D+00, 8.56090792D+00, 8.96061349D+00, 9.31617382D+00, NaH + 6 9.48217599D+00, 9.54779119D+00, 9.59795186D+00, 9.63255026D+00, NaH + 7 9.66245061D+00, 9.69949132D+00, 9.74778315D+00, 9.82145649D+00, NaH + 8 9.90573239D+00, 1.00071777D+01, 1.01750837D+01, 1.03753989D+01, NaH + 9 1.05747956D+01, 1.07536766D+01, 1.08869586D+01, 1.10248410D+01, NaH + A 1.11792024D+01, 1.13861070D+01, 1.15218577D+01, 1.16957201D+01, NaH + B 1.19433847D+01, 1.22909476D+01, 1.25620463D+01, 1.28590866D+01, NaH + C 1.31498961D+01, 1.34272402D+01, 1.39045492D+01, 1.42309171D+01, NaH + D 1.45393572D+01, 1.48487156D+01, 1.51228607D+01, 1.56057015D+01, NaH + E 1.60149150D+01, 1.63623673D+01, 1.64864893D+01, 1.65643262D+01, NaH + F 3*0.0D+00/ NaH + DATA TK_MgH/ 070820 + 1 1.000000000000, 1.007550192046, 1.019224962591, 1.049125156662, MgH + 2 1.126000026113, 1.217475208972, 1.321350189320, 1.464250134954, MgH + 3 1.602399951602, 1.748674967951, 1.900375089365, 2.044599999295, MgH + 4 2.199549866925, 2.340900006345, 2.484199796136, 2.683775151494, MgH + 5 2.929875266480, 3.242000195489, 3.369574965250, 3.489299873433, MgH + 6 3.565874755039, 3.643150060723, 3.740224814940, 3.832175391975, MgH + 7 3.875324934620, 3.913475225442, 3.998100319090, 4.040374905009, MgH + 8 4.082650429017, 4.157875205994, 4.191499894577, 4.227999872920, MgH + 9 4.288600182508, 4.357199999206, 4.421374836899, 4.474850337835, MgH + A 4.543949857574, 4.596350030998, 4.656875124350, 4.727200007648, MgH + B 4.799074990011, 4.950574929978, 5.055025311221, 5.180125293109, MgH + C 5.299575089331, 5.424125007352, 5.538275245751, 5.652225080682, MgH + D 5.856374826761, 5.944099842698, 6.000000000000, 8*0.0D+00/ MgH + DATA K_MgH/ 070820 + 1 1.41780420D-05, 1.11565459D-01, 2.80655914D-01, 6.95581785D-01, MgH + 2 1.65301422D+00, 2.61590698D+00, 3.52068353D+00, 4.51201775D+00, MgH + 3 5.26246699D+00, 5.89655516D+00, 6.42928242D+00, 6.85177800D+00, MgH + 4 7.24110696D+00, 7.55457292D+00, 7.84290891D+00, 8.20542960D+00, MgH + 5 8.58820987D+00, 8.95545838D+00, 9.06608318D+00, 9.14625103D+00, MgH + 6 9.18344111D+00, 9.20972396D+00, 9.23199756D+00, 9.25544898D+00, MgH + 7 9.27378187D+00, 9.29812662D+00, 9.40056290D+00, 9.48812009D+00, MgH + 8 9.60344413D+00, 9.86478736D+00, 9.99644651D+00, 1.01449467D+01, MgH + 9 1.04009859D+01, 1.07109874D+01, 1.10327344D+01, 1.13255252D+01, MgH + A 1.17212589D+01, 1.20192508D+01, 1.23484424D+01, 1.27022203D+01, MgH + B 1.30290112D+01, 1.36117477D+01, 1.39448061D+01, 1.42891332D+01, MgH + C 1.45773236D+01, 1.48481606D+01, 1.50775694D+01, 1.52936192D+01, MgH + D 1.56579441D+01, 1.58078821D+01, 1.59018050D+01, 8*0.0D+00/ MgH + DATA TK_AlH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, AlH + 2 1.052774765548, 1.135375171143, 1.231525058422, 1.340575172450, AlH + 3 1.431199845939, 1.521124999707, 1.619024871142, 1.712200103064, AlH + 4 1.786049862150, 1.860975151768, 2.007049778818, 2.332475464652, AlH + 5 2.449999803002, 2.574524900183, 2.756224905490, 2.960474962179, AlH + 6 3.111149901033, 3.249600070874, 3.454525007016, 3.580950132587, AlH + 7 3.693100030078, 3.772724984642, 3.853374810355, 3.915499881774, AlH + 8 3.972374865215, 4.013249974075, 4.055850162482, 4.120650010444, AlH + 9 4.178149915450, 4.231624887927, 4.288175255751, 4.352025054051, AlH + A 4.401925037756, 4.437949934609, 4.474025165796, 4.517649950800, AlH + B 4.568075009394, 4.633099811406, 4.698800012203, 4.772924956029, AlH + C 4.847949929630, 4.998825193322, 5.108774858081, 5.223450042632, AlH + D 5.358549889901, 5.481649883888, 5.646650170321, 5.800675078408, AlH + E 5.921249872578, 5.969475156777, 6.000000000000, 4*0.0D+00/ AlH + DATA K_AlH/ 070820 + 1 -2.00540594D-05, 5.26352421D-02, 1.31551220D-01, 3.31038050D-01, AlH + 2 8.18507676D-01, 1.93307517D+00, 3.01616688D+00, 4.02118564D+00, AlH + 3 4.71354335D+00, 5.30001848D+00, 5.84996656D+00, 6.30800154D+00, AlH + 4 6.63595123D+00, 6.94287992D+00, 7.47927780D+00, 8.44128572D+00, AlH + 5 8.72743562D+00, 9.00390704D+00, 9.36466635D+00, 9.71092962D+00, AlH + 6 9.92449841D+00, 1.00899343D+01, 1.02841302D+01, 1.03742188D+01, AlH + 7 1.04337653D+01, 1.04658322D+01, 1.04963100D+01, 1.05274661D+01, AlH + 8 1.05721996D+01, 1.06200066D+01, 1.06879580D+01, 1.08302995D+01, AlH + 9 1.09926085D+01, 1.11674700D+01, 1.13738306D+01, 1.16372276D+01, AlH + A 1.18715176D+01, 1.20571843D+01, 1.22549600D+01, 1.25046763D+01, AlH + B 1.27983189D+01, 1.31696822D+01, 1.35244010D+01, 1.38930027D+01, AlH + C 1.42310920D+01, 1.48155357D+01, 1.51753999D+01, 1.55049476D+01, AlH + D 1.58470941D+01, 1.61260684D+01, 1.64644652D+01, 1.67541565D+01, AlH + E 1.69683914D+01, 1.70516847D+01, 1.71038021D+01, 4*0.0D+00/ AlH + DATA TK_SiH/ 070820 + 1 1.000000000000, 1.008100196847, 1.020674986485, 1.052849767287, SiH + 2 1.135175204992, 1.236000143010, 1.357625096151, 1.438775028652, SiH + 3 1.519324951094, 1.612875126041, 1.699149960907, 1.823575070548, SiH + 4 1.935074951633, 2.045400015034, 2.156350040316, 2.334950035914, SiH + 5 2.625449925796, 2.812999930409, 3.056100114398, 3.210050014404, SiH + 6 3.344525185707, 3.461624770288, 3.566974992497, 3.717224775300, SiH + 7 3.799024981961, 3.877724623182, 3.958750260095, 4.016975024902, SiH + 8 4.084550120311, 4.139550245709, 4.201350095614, 4.244125054043, SiH + 9 4.286425144804, 4.390425284413, 4.425850041807, 4.460649940244, SiH + A 4.505425038828, 4.554875279290, 4.606024762505, 4.656325008845, SiH + B 4.733899838685, 4.804300161566, 4.963824899372, 5.071575030337, SiH + C 5.191249851063, 5.310225367091, 5.430400220286, 5.646075268250, SiH + D 5.881949792864, 5.952775289824, 6.000000000000, 8*0.0D+00/ SiH + DATA K_SiH/ 070820 + 1 -4.55551640D-05, 1.13772080D-01, 2.86922753D-01, 7.11075403D-01, SiH + 2 1.68334245D+00, 2.68454391D+00, 3.67284104D+00, 4.22971927D+00, SiH + 3 4.72067562D+00, 5.23045929D+00, 5.65494371D+00, 6.20597117D+00, SiH + 4 6.65021499D+00, 7.05172899D+00, 7.42185515D+00, 7.95337747D+00, SiH + 5 8.67393354D+00, 9.06324984D+00, 9.48648445D+00, 9.70601369D+00, SiH + 6 9.86978557D+00, 9.99448581D+00, 1.00940158D+01, 1.02129625D+01, SiH + 7 1.02630571D+01, 1.03004762D+01, 1.03327039D+01, 1.03604304D+01, SiH + 8 1.04143622D+01, 1.04911728D+01, 1.06252369D+01, 1.07482165D+01, SiH + 9 1.08916653D+01, 1.13286280D+01, 1.15038535D+01, 1.16867010D+01, SiH + A 1.19321027D+01, 1.22068438D+01, 1.24845940D+01, 1.27439892D+01, SiH + B 1.31093452D+01, 1.34027315D+01, 1.39495495D+01, 1.42475107D+01, SiH + C 1.45322824D+01, 1.47822215D+01, 1.50121855D+01, 1.53902666D+01, SiH + D 1.57756594D+01, 1.58880820D+01, 1.59624518D+01, 8*0.0D+00/ SiH + DATA TK_PH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, PH + 2 1.050250134473, 1.128850089166, 1.222349824124, 1.328949906651, PH + 3 1.401450123414, 1.474749889169, 1.614174920931, 1.760550147069, PH + 4 1.915449972354, 2.073625040171, 2.237200118171, 2.393875215706, PH + 5 2.571374995118, 2.709250173069, 2.841574892601, 3.089975133994, PH + 6 3.227424978907, 3.360599767968, 3.497875347719, 3.627174625516, PH + 7 3.728549788561, 3.848174989185, 3.931375076614, 4.020750348251, PH + 8 4.103924727534, 4.182399901912, 4.234474746655, 4.287575359152, PH + 9 4.340075123501, 4.393225081612, 4.453200224465, 4.502724633847, PH + A 4.553299943333, 4.627674630254, 4.709725095628, 4.784574914490, PH + B 4.857450073218, 5.021000293921, 5.144500357345, 5.273999789807, PH + C 5.397749993762, 5.524424723245, 5.711899725282, 5.856899942430, PH + D 5.945649831852, 6.000000000000, 9*0.0D+00/ PH + DATA K_PH/ 070820 + 1 1.81876671D-05, 5.07762209D-02, 1.24882258D-01, 3.14082084D-01, PH + 2 7.77176032D-01, 1.84133921D+00, 2.90452909D+00, 3.90004161D+00, PH + 3 4.47039004D+00, 4.97482466D+00, 5.77299117D+00, 6.43761930D+00, PH + 4 7.00300059D+00, 7.47737734D+00, 7.89198735D+00, 8.23891066D+00, PH + 5 8.59126304D+00, 8.84354772D+00, 9.07086525D+00, 9.45275049D+00, PH + 6 9.63275302D+00, 9.78284121D+00, 9.91309195D+00, 1.00184157D+01, PH + 7 1.00940014D+01, 1.01766481D+01, 1.02288704D+01, 1.02824732D+01, PH + 8 1.03409051D+01, 1.04267469D+01, 1.05172350D+01, 1.06500798D+01, PH + 9 1.08296970D+01, 1.10632446D+01, 1.13827971D+01, 1.16778857D+01, PH + A 1.19920222D+01, 1.24494070D+01, 1.29204260D+01, 1.33083804D+01, PH + B 1.36469824D+01, 1.42832748D+01, 1.46738292D+01, 1.50233590D+01, PH + C 1.53157131D+01, 1.55847998D+01, 1.59448626D+01, 1.62024548D+01, PH + D 1.63539266D+01, 1.64448799D+01, 9*0.0D+00/ PH + DATA TK_HS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, HS + 2 1.051299959331, 1.131525150993, 1.226374923741, 1.336150066855, HS + 3 1.478074964571, 1.615249795842, 1.766774910478, 1.921875120607, HS + 4 2.079425026880, 2.234724721912, 2.389325197072, 2.535399938332, HS + 5 2.670774948433, 2.804025084284, 3.031024961884, 3.227449974625, HS + 6 3.422299703687, 3.522150103803, 3.629700056093, 3.781525062846, HS + 7 3.887549812205, 3.979049711705, 4.071475021901, 4.154874749489, HS + 8 4.235199700273, 4.278574979563, 4.324024962647, 4.368975053608, HS + 9 4.411025070516, 4.456225191170, 4.512274847188, 4.561900110743, HS + A 4.635050213320, 4.711824739701, 4.787800330668, 4.862600185883, HS + B 5.041799673275, 5.144825424814, 5.252524573503, 5.380250079540, HS + C 5.496025091137, 5.656274998473, 5.806725020971, 5.923549879485, HS + D 5.970375202893, 6.000000000000, 9*0.0D+00/ HS + DATA K_HS/ 070820 + 1 2.22602280D-05, 5.23896579D-02, 1.29301322D-01, 3.25630721D-01, HS + 2 8.07098660D-01, 1.91705866D+00, 3.02512326D+00, 4.08124893D+00, HS + 3 5.16486367D+00, 5.98422613D+00, 6.69991201D+00, 7.28502812D+00, HS + 4 7.77344705D+00, 8.18608453D+00, 8.55536340D+00, 8.88065989D+00, HS + 5 9.16663557D+00, 9.43401250D+00, 9.85028678D+00, 1.01578957D+01, HS + 6 1.04080421D+01, 1.05164687D+01, 1.06198301D+01, 1.07403498D+01, HS + 7 1.08020287D+01, 1.08392527D+01, 1.08690854D+01, 1.09063843D+01, HS + 8 1.09829777D+01, 1.10575062D+01, 1.11720343D+01, 1.13284532D+01, HS + 9 1.15147170D+01, 1.17527489D+01, 1.20857510D+01, 1.23968703D+01, HS + A 1.28526869D+01, 1.33023384D+01, 1.37069298D+01, 1.40648571D+01, HS + B 1.47798961D+01, 1.51183338D+01, 1.54296982D+01, 1.57557560D+01, HS + C 1.60206611D+01, 1.63524415D+01, 1.66376301D+01, 1.68465994D+01, HS + D 1.69279789D+01, 1.69788626D+01, 9*0.0D+00/ HS + DATA TK_HCl/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, HCl + 2 1.055274825951, 1.141699907766, 1.245849897074, 1.362650156567, HCl + 3 1.442750121947, 1.522800047355, 1.674575188370, 1.834725053712, HCl + 4 1.998774973198, 2.144025246181, 2.308575121567, 2.476775082049, HCl + 5 2.647100098299, 2.771950148637, 2.889950339154, 3.161725207173, HCl + 6 3.318025014797, 3.465475062142, 3.693549952930, 3.928449989112, HCl + 7 4.019725414227, 4.109874677473, 4.186200226647, 4.224875348441, HCl + 8 4.261774921915, 4.297399656174, 4.336099859799, 4.374075145428, HCl + 9 4.410825028375, 4.484999664040, 4.549825165661, 4.620750035634, HCl + A 4.691224852902, 4.763925106124, 4.835924884822, 5.002099654107, HCl + B 5.130774989423, 5.263600043589, 5.396175264771, 5.539400054477, HCl + C 5.729824587740, 5.906600078107, 6.000000000000, 12*0.0D+00/ HCl + DATA K_HCl/ 070820 + 1 -3.01349842D-05, 5.88396944D-02, 1.48092240D-01, 3.72729933D-01, HCl + 2 9.20027876D-01, 2.16145601D+00, 3.39267148D+00, 4.50202488D+00, HCl + 3 5.13168304D+00, 5.67504962D+00, 6.51930072D+00, 7.21392589D+00, HCl + 4 7.78044505D+00, 8.19672353D+00, 8.60136293D+00, 8.96593911D+00, HCl + 5 9.30542065D+00, 9.54351861D+00, 9.76192866D+00, 1.02266594D+01, HCl + 6 1.04558844D+01, 1.06408061D+01, 1.08664109D+01, 1.10187407D+01, HCl + 7 1.10533740D+01, 1.10771614D+01, 1.10979549D+01, 1.11152749D+01, HCl + 8 1.11421915D+01, 1.11837474D+01, 1.12530744D+01, 1.13504812D+01, HCl + 9 1.14731273D+01, 1.17878099D+01, 1.20990619D+01, 1.24372741D+01, HCl + A 1.27489944D+01, 1.30374198D+01, 1.32902962D+01, 1.37703669D+01, HCl + B 1.40696292D+01, 1.43362099D+01, 1.45752941D+01, 1.48155331D+01, HCl + C 1.51192752D+01, 1.53932528D+01, 1.55363659D+01, 12*0.0D+00/ HCl + DATA TK_KH/ 070820 + 1 1.000000000000, 1.007325185711, 1.018649953735, 1.047650123772, KH + 2 1.122174946824, 1.210775044036, 1.311649977979, 1.447375238994, KH + 3 1.578724885435, 1.720299796664, 1.863824969440, 1.984550123489, KH + 4 2.115799926887, 2.234949684132, 2.362625160538, 2.521700166849, KH + 5 2.722049935518, 2.895500368727, 3.092424763633, 3.231749904645, KH + 6 3.373025324180, 3.474825344833, 3.558750146864, 3.643975231488, KH + 7 3.704500009575, 3.775024624595, 3.827475332427, 3.868200198083, KH + 8 3.905674880316, 3.962449612233, 4.009075037633, 4.065099590220, KH + 9 4.119299988514, 4.181350077421, 4.239299905584, 4.333450311774, KH + A 4.370299937349, 4.411425154798, 4.446550015320, 4.479499638032, KH + B 4.555525214586, 4.611174918047, 4.669124894927, 4.736224913265, KH + C 4.804250150792, 4.946374997980, 5.035925055181, 5.133925002112, KH + D 5.373850202256, 5.580325007197, 5.771550183991, 5.909999857789, KH + E 5.964900130551, 6.000000000000, 5*0.0D+00/ KH + DATA K_KH/ 070820 + 1 2.48850181D-05, 1.09538898D-01, 2.75613079D-01, 6.83619454D-01, KH + 2 1.62768324D+00, 2.58097645D+00, 3.48360096D+00, 4.45835311D+00, KH + 3 5.20392567D+00, 5.84830973D+00, 6.37897266D+00, 6.75540062D+00, KH + 4 7.11112458D+00, 7.39758534D+00, 7.67492669D+00, 7.98497779D+00, KH + 5 8.32208022D+00, 8.56458623D+00, 8.78642847D+00, 8.91180747D+00, KH + 6 9.01312993D+00, 9.06941909D+00, 9.10675923D+00, 9.14400869D+00, KH + 7 9.18092010D+00, 9.25570477D+00, 9.34934187D+00, 9.44997181D+00, KH + 8 9.56342783D+00, 9.76472950D+00, 9.94573952D+00, 1.01692010D+01, KH + 9 1.03832617D+01, 1.06210975D+01, 1.08376253D+01, 1.11994825D+01, KH + A 1.13548810D+01, 1.15429802D+01, 1.17164015D+01, 1.18882083D+01, KH + B 1.23029928D+01, 1.26068278D+01, 1.29117307D+01, 1.32436721D+01, KH + C 1.35552344D+01, 1.41320941D+01, 1.44526400D+01, 1.47728654D+01, KH + D 1.54503781D+01, 1.59406603D+01, 1.63398134D+01, 1.66048442D+01, KH + E 1.67056072D+01, 1.67689259D+01, 5*0.0D+00/ KH + DATA TK_CaH/ 070820 + 1 1.000000000000, 1.007500191610, 1.019074960281, 1.048750148300, CaH + 2 1.124925007962, 1.216025166112, 1.319550153750, 1.458124989593, CaH + 3 1.591375189283, 1.735300144420, 1.886874906185, 2.048749921764, CaH + 4 2.228624764677, 2.388750074033, 2.543024654622, 2.812425026243, CaH + 5 2.957750414416, 3.102025029916, 3.323999968769, 3.413600198698, CaH + 6 3.503749843691, 3.595650157335, 3.696475025955, 3.769300311951, CaH + 7 3.851625095567, 3.907450258352, 3.967099784536, 4.048424848297, CaH + 8 4.095050243233, 4.146025281369, 4.188724801591, 4.233524908488, CaH + 9 4.281925156548, 4.344325130075, 4.383424894561, 4.426649910315, CaH + A 4.478549793934, 4.550350142341, 4.607975010607, 4.670974920711, CaH + B 4.737200129720, 4.805175282263, 4.935175401180, 5.049075001678, CaH + C 5.175975008074, 5.298199807917, 5.426050008343, 5.656249993073, CaH + D 5.855799700076, 5.943999859342, 6.000000000000, 8*0.0D+00/ CaH + DATA K_CaH/ 070820 + 1 -2.29999598D-05, 1.08645963D-01, 2.73084005D-01, 6.77219533D-01, CaH + 2 1.60950281D+00, 2.55341358D+00, 3.44221315D+00, 4.39440287D+00, CaH + 3 5.11746866D+00, 5.74431502D+00, 6.27980925D+00, 6.75216270D+00, CaH + 4 7.19429258D+00, 7.53778124D+00, 7.83642968D+00, 8.28997055D+00, CaH + 5 8.49555650D+00, 8.67159826D+00, 8.89202702D+00, 8.96571303D+00, CaH + 6 9.03312028D+00, 9.09986126D+00, 9.18448779D+00, 9.26700072D+00, CaH + 7 9.40209601D+00, 9.53104803D+00, 9.70652465D+00, 9.99236898D+00, CaH + 8 1.01665447D+01, 1.03562087D+01, 1.05116331D+01, 1.06714265D+01, CaH + 9 1.08436860D+01, 1.10764205D+01, 1.12355812D+01, 1.14275444D+01, CaH + A 1.16789265D+01, 1.20480118D+01, 1.23441528D+01, 1.26538779D+01, CaH + B 1.29564698D+01, 1.32404119D+01, 1.37133842D+01, 1.40648223D+01, CaH + C 1.44040765D+01, 1.46923737D+01, 1.49647800D+01, 1.54050206D+01, CaH + D 1.57536022D+01, 1.59013306D+01, 1.59936034D+01, 8*0.0D+00/ CaH + DATA TK_TiH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TiH + 2 1.051924855080, 1.132800177500, 1.228349967356, 1.342250196444, TiH + 3 1.467500200522, 1.606550045345, 1.768724947493, 1.932524884699, TiH + 4 2.050100181049, 2.165324889853, 2.285750010887, 2.397000114829, TiH + 5 2.562100072046, 2.741725145956, 2.895750327551, 3.076100049975, TiH + 6 3.246200140563, 3.452625306369, 3.529424829019, 3.602799921094, TiH + 7 3.751724704591, 3.860274723106, 3.961174838352, 4.085150021690, TiH + 8 4.172049732911, 4.216724864932, 4.260200181627, 4.324099950443, TiH + 9 4.384275070562, 4.424450065421, 4.464400036300, 4.519700408910, TiH + A 4.579200057719, 4.643625153729, 4.705850105649, 4.779674787970, TiH + B 4.855249596898, 5.013174952526, 5.119549963617, 5.231074768095, TiH + C 5.364999772776, 5.490574889350, 5.654599789666, 5.804950296310, TiH + D 5.922949753078, 5.970125245770, 6.000000000000, 8*0.0D+00/ TiH + DATA K_TiH/ 070820 + 1 -3.79176136D-05, 5.01841066D-02, 1.24539233D-01, 3.13672974D-01, TiH + 2 7.77503445D-01, 1.84421953D+00, 2.91198300D+00, 3.96210091D+00, TiH + 3 4.89348932D+00, 5.71325212D+00, 6.45446261D+00, 7.03683874D+00, TiH + 4 7.38532747D+00, 7.68937152D+00, 7.97974225D+00, 8.22890666D+00, TiH + 5 8.56651168D+00, 8.88047078D+00, 9.09280732D+00, 9.26881828D+00, TiH + 6 9.37209887D+00, 9.44867544D+00, 9.47381338D+00, 9.50133471D+00, TiH + 7 9.58679734D+00, 9.69315314D+00, 9.83582605D+00, 1.00687716D+01, TiH + 8 1.02637568D+01, 1.03734678D+01, 1.04882036D+01, 1.06786646D+01, TiH + 9 1.08940779D+01, 1.10619714D+01, 1.12471089D+01, 1.15250824D+01, TiH + A 1.18362962D+01, 1.21691806D+01, 1.24754611D+01, 1.28129715D+01, TiH + B 1.31280457D+01, 1.36962577D+01, 1.40220270D+01, 1.43253503D+01, TiH + C 1.46495339D+01, 1.49234559D+01, 1.52495476D+01, 1.55259737D+01, TiH + D 1.57321844D+01, 1.58125677D+01, 1.58629506D+01, 8*0.0D+00/ TiH + DATA TK_CrH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, CrH + 2 1.050525088603, 1.129550108978, 1.224199876752, 1.331199958811, CrH + 3 1.402900152656, 1.475749910615, 1.614199916987, 1.762724824981, CrH + 4 1.916699991979, 2.066049816660, 2.226675091575, 2.377499580731, CrH + 5 2.526574947480, 2.714700096839, 2.922924750180, 3.035274898097, CrH + 6 3.151549950933, 3.251299785651, 3.394100265634, 3.488924935977, CrH + 7 3.607400054893, 3.707875380063, 3.845475190194, 3.895875311041, CrH + 8 3.953100237356, 4.020700356540, 4.089950154162, 4.180725181891, CrH + 9 4.223975155299, 4.265325286788, 4.324949812123, 4.384025018797, CrH + A 4.424124996819, 4.464074966379, 4.519000252482, 4.578500168578, CrH + B 4.641325114572, 4.701675171019, 4.773774812174, 4.847399847795, CrH + C 5.002374608811, 5.110799823425, 5.224175198219, 5.361600003334, CrH + D 5.485024669357, 5.649799640091, 5.800600091150, 5.921349855433, CrH + E 5.969525167295, 6.000000000000, 5*0.0D+00/ CrH + DATA K_CrH/ 070820 + 1 -4.89633055D-06, 4.93368659D-02, 1.21768331D-01, 3.06847952D-01, CrH + 2 7.59620625D-01, 1.79991215D+00, 2.84601242D+00, 3.81705940D+00, CrH + 3 4.36605159D+00, 4.85504892D+00, 5.63019051D+00, 6.29064108D+00, CrH + 4 6.84191275D+00, 7.28487056D+00, 7.69056945D+00, 8.02458917D+00, CrH + 5 8.32290653D+00, 8.66413289D+00, 8.99551580D+00, 9.15126514D+00, CrH + 6 9.29476059D+00, 9.40508415D+00, 9.55015675D+00, 9.64354189D+00, CrH + 7 9.75716520D+00, 9.84862879D+00, 9.98853659D+00, 1.00557101D+01, CrH + 8 1.01477486D+01, 1.02786975D+01, 1.04341036D+01, 1.06607813D+01, CrH + 9 1.07763708D+01, 1.08929334D+01, 1.10778976D+01, 1.12920687D+01, CrH + A 1.14594799D+01, 1.16432361D+01, 1.19157723D+01, 1.22215778D+01, CrH + B 1.25395033D+01, 1.28300617D+01, 1.31524613D+01, 1.34529123D+01, CrH + C 1.39999620D+01, 1.43262349D+01, 1.46292162D+01, 1.49563300D+01, CrH + D 1.52218861D+01, 1.55463039D+01, 1.58216301D+01, 1.60314848D+01, CrH + E 1.61131604D+01, 1.61643101D+01, 5*0.0D+00/ CrH + DATA TK_MnH/ 070820 + 1 1.000000000000, 1.007525191828, 1.019124961051, 1.048900151645, MnH + 2 1.125325014933, 1.216800189020, 1.320575173988, 1.459525016941, MnH + 3 1.592425205344, 1.735350145567, 1.888024810048, 2.058300067163, MnH + 4 2.243225178564, 2.409324962477, 2.569999700812, 2.709900071663, MnH + 5 2.898424879102, 3.035775004467, 3.177674795286, 3.413200262118, MnH + 6 3.541474706158, 3.613575007300, 3.686750132815, 3.821474999976, MnH + 7 3.877299607276, 3.938799801078, 4.032400261509, 4.106024758636, MnH + 8 4.174600108610, 4.222974940696, 4.264050134957, 4.329450015284, MnH + 9 4.373400261286, 4.415799836491, 4.457425452164, 4.520525379049, MnH + A 4.587324650456, 4.636849920206, 4.685775303385, 4.760525134618, MnH + B 4.825974998483, 4.985899835197, 5.081500249260, 5.185725293905, MnH + C 5.311425170509, 5.432149942606, 5.644525349720, 5.807599914110, MnH + D 5.928024882946, 5.971799958498, 6.000000000000, 8*0.0D+00/ MnH + DATA K_MnH/ 070820 + 1 -3.10235780D-05, 1.15247555D-01, 2.89447253D-01, 7.17892456D-01, MnH + 2 1.70496563D+00, 2.70310766D+00, 3.63906294D+00, 4.63886676D+00, MnH + 3 5.39141812D+00, 6.03904869D+00, 6.59747857D+00, 7.10639307D+00, MnH + 4 7.56668545D+00, 7.92497149D+00, 8.23683804D+00, 8.48513824D+00, MnH + 5 8.78352580D+00, 8.97152528D+00, 9.13849931D+00, 9.35599342D+00, MnH + 6 9.44376695D+00, 9.48509121D+00, 9.52559438D+00, 9.62830536D+00, MnH + 7 9.69714206D+00, 9.79924363D+00, 1.00106579D+01, 1.02181327D+01, MnH + 8 1.04347334D+01, 1.05979393D+01, 1.07437029D+01, 1.09957323D+01, MnH + 9 1.11853426D+01, 1.13875465D+01, 1.16040231D+01, 1.19561145D+01, MnH + A 1.23385067D+01, 1.26155503D+01, 1.28778141D+01, 1.32513571D+01, MnH + B 1.35502201D+01, 1.41790923D+01, 1.44973598D+01, 1.48057262D+01, MnH + C 1.51352600D+01, 1.54181975D+01, 1.58594362D+01, 1.61647835D+01, MnH + D 1.63776431D+01, 1.64529663D+01, 1.65009916D+01, 8*0.0D+00/ MnH + DATA TK_FeH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, FeH + 2 1.051674896780, 1.132550171010, 1.228649976124, 1.338750125407, FeH + 3 1.411824888608, 1.487075190441, 1.629925109863, 1.784824832418, FeH + 4 1.939150031430, 2.103899727734, 2.248000327680, 2.376199802857, FeH + 5 2.511499983746, 2.669574991784, 2.853249823364, 3.003774851544, FeH + 6 3.153325020336, 3.282025174845, 3.455099953629, 3.613874960359, FeH + 7 3.688549834463, 3.764900310159, 3.885375174473, 4.000299948563, FeH + 8 4.072850174682, 4.200749966408, 4.276724995018, 4.327375309863, FeH + 9 4.375424918595, 4.419624984948, 4.459775087769, 4.525574753201, FeH + A 4.580224977585, 4.641550076647, 4.701875212378, 4.775774770991, FeH + B 4.850250339337, 5.021725164390, 5.210374988945, 5.463899931302, FeH + C 5.629049903060, 5.814449679983, 5.925625081786, 5.971075082839, FeH + D 6.000000000000, 10*0.0D+00/ FeH + DATA K_FeH/ 070820 + 1 -1.29298594D-05, 5.27088731D-02, 1.30962943D-01, 3.30218462D-01, FeH + 2 8.18309212D-01, 1.94426977D+00, 3.07347305D+00, 4.13947684D+00, FeH + 3 4.73679384D+00, 5.27545975D+00, 6.12410595D+00, 6.84475778D+00, FeH + 4 7.40815319D+00, 7.88212276D+00, 8.21905560D+00, 8.47790518D+00, FeH + 5 8.72285701D+00, 8.97903175D+00, 9.22978628D+00, 9.38689363D+00, FeH + 6 9.49413575D+00, 9.55152087D+00, 9.59836148D+00, 9.63684551D+00, FeH + 7 9.66097200D+00, 9.69479248D+00, 9.78096904D+00, 9.92140359D+00, FeH + 8 1.00474008D+01, 1.03407519D+01, 1.05575255D+01, 1.07256946D+01, FeH + 9 1.09095293D+01, 1.11029793D+01, 1.12980570D+01, 1.16458577D+01, FeH + A 1.19453443D+01, 1.22766113D+01, 1.25880106D+01, 1.29439532D+01, FeH + B 1.32730431D+01, 1.39284627D+01, 1.45172629D+01, 1.51548597D+01, FeH + C 1.55057692D+01, 1.58604509D+01, 1.60592187D+01, 1.61382053D+01, FeH + D 1.61878834D+01, 10*0.0D+00/ FeH + DATA TK_CoH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, CoH + 2 1.051749884270, 1.132650173606, 1.229700006811, 1.339675154123, CoH + 3 1.413699925405, 1.488275070964, 1.629175096849, 1.776350122242, CoH + 4 1.930874845691, 2.096350041815, 2.279824773410, 2.446149924649, CoH + 5 2.602175008705, 2.778374996299, 2.990174804142, 3.292599566413, CoH + 6 3.483399933914, 3.652300125670, 3.738100075045, 3.815624715596, CoH + 7 4.006199905811, 4.117950214725, 4.201800192520, 4.272275087202, CoH + 8 4.328375192358, 4.378424784559, 4.421499816555, 4.459825079402, CoH + 9 4.523024934437, 4.573799997594, 4.628474802891, 4.684475318515, CoH + A 4.758299869320, 4.832500480206, 4.999200131624, 5.097849919046, CoH + B 5.212124668503, 5.325324881232, 5.443749886673, 5.668349715560, CoH + C 5.871125123373, 5.949499899033, 6.000000000000, 12*0.0D+00/ CoH + DATA K_CoH/ 070820 + 1 4.80295762D-06, 5.79095420D-02, 1.43134019D-01, 3.59874781D-01, CoH + 2 8.89963836D-01, 2.10168799D+00, 3.31309583D+00, 4.42989366D+00, CoH + 3 5.05842254D+00, 5.60958686D+00, 6.47052100D+00, 7.17836161D+00, CoH + 4 7.77156654D+00, 8.28765590D+00, 8.76238989D+00, 9.13642870D+00, CoH + 5 9.46076192D+00, 9.81141148D+00, 1.02110995D+01, 1.07232638D+01, CoH + 6 1.10106252D+01, 1.12427047D+01, 1.13550388D+01, 1.14565589D+01, CoH + 7 1.17328914D+01, 1.19341037D+01, 1.21114862D+01, 1.22839349D+01, CoH + 8 1.24454562D+01, 1.26162604D+01, 1.27871006D+01, 1.29567085D+01, CoH + 9 1.32618308D+01, 1.35162798D+01, 1.37865545D+01, 1.40510139D+01, CoH + A 1.43737113D+01, 1.46664911D+01, 1.52212678D+01, 1.54960340D+01, CoH + B 1.57779722D+01, 1.60284833D+01, 1.62682305D+01, 1.66812889D+01, CoH + C 1.70253593D+01, 1.71537191D+01, 1.72354091D+01, 12*0.0D+00/ CoH + DATA TK_NiH/ 070820 + 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, NiH + 2 1.053724787585, 1.137699816719, 1.232650087825, 1.352274968208, NiH + 3 1.497024925989, 1.654575191636, 1.812099994248, 1.976649931440, NiH + 4 2.122400391438, 2.265300296782, 2.411950266111, 2.605299610872, NiH + 5 2.787500384878, 2.949549884997, 3.317750058916, 3.461199839628, NiH + 6 3.578900114448, 3.661400149993, 3.746225141560, 3.865524896465, NiH + 7 4.005824966537, 4.110249711926, 4.177599800210, 4.239924804962, NiH + 8 4.369899889818, 4.414275088265, 4.456275202045, 4.521500199088, NiH + 9 4.573899980680, 4.630774992460, 4.688499844283, 4.765050330485, NiH + A 4.842374757680, 5.015825195590, 5.113200073212, 5.227275015462, NiH + B 5.337999733641, 5.455350002667, 5.672774713502, 5.860999867154, NiH + C 5.946149938738, 6.000000000000, 13*0.0D+00/ NiH + DATA K_NiH/ 070820 + 1 -2.82655699D-05, 5.21540500D-02, 1.30388764D-01, 3.29225342D-01, NiH + 2 8.15335132D-01, 1.93260555D+00, 3.00034641D+00, 4.10562653D+00, NiH + 3 5.16345937D+00, 6.05552795D+00, 6.75506949D+00, 7.34713001D+00, NiH + 4 7.79353378D+00, 8.18213641D+00, 8.54157218D+00, 8.96305536D+00, NiH + 5 9.31198502D+00, 9.58807005D+00, 1.01039412D+01, 1.02614385D+01, NiH + 6 1.03706689D+01, 1.04353710D+01, 1.04916693D+01, 1.05603574D+01, NiH + 7 1.06612247D+01, 1.07887394D+01, 1.09068168D+01, 1.10446421D+01, NiH + 8 1.14464578D+01, 1.16302450D+01, 1.18265011D+01, 1.21617565D+01, NiH + 9 1.24421416D+01, 1.27425511D+01, 1.30337592D+01, 1.33909532D+01, NiH + A 1.37160599D+01, 1.43281870D+01, 1.46145181D+01, 1.49109952D+01, NiH + B 1.51680751D+01, 1.54160386D+01, 1.58300898D+01, 1.61582146D+01, NiH + C 1.63006674D+01, 1.63893080D+01, 13*0.0D+00/ NiH + DATA TK_CuH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, CuH + 2 1.051624905120, 1.132375167312, 1.228949984891, 1.337825096691, CuH + 3 1.412749907456, 1.488675004055, 1.633325194699, 1.786774880301, CuH + 4 1.943200135818, 2.083450305035, 2.230074563766, 2.369999887941, CuH + 5 2.522525026363, 2.643175076788, 2.755075107121, 3.058200036595, CuH + 6 3.177799821833, 3.292974646532, 3.413550206626, 3.576000022163, CuH + 7 3.686425188772, 3.791349747976, 3.865174821986, 3.936475190814, CuH + 8 3.993850083398, 4.060900264365, 4.111349952258, 4.170649976119, CuH + 9 4.260650107423, 4.335599944180, 4.391775051603, 4.430700189082, CuH + A 4.469250119514, 4.517749973147, 4.571825074120, 4.642549927063, CuH + B 4.715949994343, 4.783025167947, 4.849550282300, 4.995925074096, CuH + C 5.105224583897, 5.219850245256, 5.330550038816, 5.446750071385, CuH + D 5.669549974734, 5.879950090012, 5.952600317832, 6.000000000000, CuH + E 7*0.0D+00/ CuH + DATA K_CuH/ 070820 + 1 -2.70655421D-05, 5.26462183D-02, 1.30788133D-01, 3.29142680D-01, CuH + 2 8.14305175D-01, 1.92519102D+00, 3.03503694D+00, 4.05707765D+00, CuH + 3 4.64689014D+00, 5.16737491D+00, 5.98713120D+00, 6.67112265D+00, CuH + 4 7.22951935D+00, 7.64586390D+00, 8.02049414D+00, 8.33630681D+00, CuH + 5 8.64722547D+00, 8.87449727D+00, 9.07247836D+00, 9.54020033D+00, CuH + 6 9.69255809D+00, 9.82125902D+00, 9.93914839D+00, 1.00817867D+01, CuH + 7 1.01762595D+01, 1.02615114D+01, 1.03134879D+01, 1.03569394D+01, CuH + 8 1.03924019D+01, 1.04470024D+01, 1.05072769D+01, 1.06075392D+01, CuH + 9 1.08262136D+01, 1.10715618D+01, 1.12984761D+01, 1.14783120D+01, CuH + A 1.16720356D+01, 1.19304248D+01, 1.22250742D+01, 1.26006289D+01, CuH + B 1.29627578D+01, 1.32634859D+01, 1.35332590D+01, 1.40390952D+01, CuH + C 1.43540221D+01, 1.46422184D+01, 1.48905306D+01, 1.51282640D+01, CuH + D 1.55408524D+01, 1.58988354D+01, 1.60179892D+01, 1.60948151D+01, CuH + E 7*0.0D+00/ CuH + DATA TK_ZnH/ 070820 + 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048175135479, ZnH + 2 1.123499977791, 1.212950115128, 1.315175070924, 1.454824918373, ZnH + 3 1.589000136500, 1.730600035685, 1.879150103251, 2.033525097038, ZnH + 4 2.196024919386, 2.349900367050, 2.503349766030, 2.693799891194, ZnH + 5 2.949199942913, 3.140825205101, 3.281149988673, 3.397924953528, ZnH + 6 3.504725059478, 3.611074879953, 3.719600167124, 3.834075199345, ZnH + 7 3.919925084943, 3.997675390465, 4.079100080430, 4.114524859111, ZnH + 8 4.150974827037, 4.189549661047, 4.238350058531, 4.274374731241, ZnH + 9 4.319774745116, 4.381574858108, 4.419725005142, 4.458850242562, ZnH + A 4.516600072270, 4.562974934837, 4.612850146004, 4.662200311498, ZnH + B 4.743125194186, 4.819324807807, 4.993425137373, 5.095225233440, ZnH + C 5.204275060629, 5.338824902456, 5.465350107183, 5.625799859516, ZnH + D 5.800475112386, 5.920824945441, 5.969175093674, 6.000000000000, ZnH + E 7*0.0D+00/ ZnH + DATA K_ZnH/ 070820 + 1 9.98303506D-07, 1.10659016D-01, 2.78553283D-01, 6.90849177D-01, ZnH + 2 1.64303705D+00, 2.60160636D+00, 3.51063574D+00, 4.50285151D+00, ZnH + 3 5.25248129D+00, 5.88624590D+00, 6.42562181D+00, 6.88925511D+00, ZnH + 4 7.30253606D+00, 7.64454544D+00, 7.95176436D+00, 8.29644003D+00, ZnH + 5 8.69258713D+00, 8.93083746D+00, 9.07019567D+00, 9.16157586D+00, ZnH + 6 9.22381581D+00, 9.26655399D+00, 9.29751861D+00, 9.33032054D+00, ZnH + 7 9.36551001D+00, 9.41708126D+00, 9.51864210D+00, 9.58949438D+00, ZnH + 8 9.68417639D+00, 9.80883298D+00, 9.99790370D+00, 1.01552733D+01, ZnH + 9 1.03710883D+01, 1.06951445D+01, 1.09131855D+01, 1.11495964D+01, ZnH + A 1.15138554D+01, 1.18096692D+01, 1.21216800D+01, 1.24181303D+01, ZnH + B 1.28701513D+01, 1.32547788D+01, 1.39982396D+01, 1.43607735D+01, ZnH + C 1.47030364D+01, 1.50734656D+01, 1.53815940D+01, 1.57310478D+01, ZnH + D 1.60740791D+01, 1.62943355D+01, 1.63799878D+01, 1.64338667D+01, ZnH + E 7*0.0D+00/ ZnH + DATA TK_GaH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GaH + 2 1.050875030222, 1.130450130354, 1.225799914146, 1.333750017366, GaH + 3 1.407774787089, 1.482150077212, 1.624975006354, 1.776475125050, GaH + 4 1.926699907002, 2.084150190068, 2.274349730358, 2.425875059480, GaH + 5 2.560050404430, 2.651499937405, 2.741975199806, 2.856599886396, GaH + 6 2.986599991482, 3.163600188062, 3.337874704633, 3.501349761636, GaH + 7 3.627574588977, 3.727874895820, 3.795225048904, 3.862575185117, GaH + 8 3.922374682344, 3.992050219557, 4.038400233806, 4.086249834649, GaH + 9 4.131749832153, 4.184100231550, 4.234899674256, 4.290349882744, GaH + A 4.347474861266, 4.409224986748, 4.469950269772, 4.516025171291, GaH + B 4.563299879372, 4.624250113535, 4.691774969989, 4.769300298422, GaH + C 4.847774891057, 5.004374972157, 5.119499971739, 5.246475195177, GaH + D 5.369025036239, 5.494949879644, 5.694699745556, 5.851200173767, GaH + E 5.943324971690, 6.000000000000, 5*0.0D+00/ GaH + DATA K_GaH/ 070820 + 1 1.88582549D-05, 5.14223301D-02, 1.26680122D-01, 3.19110127D-01, GaH + 2 7.90153851D-01, 1.87076322D+00, 2.95573729D+00, 3.96178665D+00, GaH + 3 4.54152925D+00, 5.05001235D+00, 5.85968697D+00, 6.53716454D+00, GaH + 4 7.07780772D+00, 7.54592309D+00, 8.02071331D+00, 8.35679024D+00, GaH + 5 8.64266859D+00, 8.83649450D+00, 9.02715075D+00, 9.26243391D+00, GaH + 6 9.51172094D+00, 9.80698768D+00, 1.00415706D+01, 1.02105685D+01, GaH + 7 1.03015169D+01, 1.03403805D+01, 1.03483896D+01, 1.03464952D+01, GaH + 8 1.03453471D+01, 1.03621648D+01, 1.03952503D+01, 1.04544191D+01, GaH + 9 1.05355249D+01, 1.06555618D+01, 1.07942169D+01, 1.09673806D+01, GaH + A 1.11726883D+01, 1.14331548D+01, 1.17290005D+01, 1.19718018D+01, GaH + B 1.22272211D+01, 1.25525175D+01, 1.28948908D+01, 1.32561610D+01, GaH + C 1.35856728D+01, 1.41462753D+01, 1.44919356D+01, 1.48244789D+01, GaH + D 1.51091229D+01, 1.53742848D+01, 1.57555503D+01, 1.60316418D+01, GaH + E 1.61878082D+01, 1.62820695D+01, 5*0.0D+00/ GaH + DATA TK_GeH/ 070820 + 1 1.000000000000, 1.007150179812, 1.018149946034, 1.046375101339, GeH + 2 1.118949861877, 1.203324891263, 1.301949862387, 1.438125021261, GeH + 3 1.574474902887, 1.718999954890, 1.860275140796, 2.080299997184, GeH + 4 2.268475137689, 2.405674867523, 2.549800140791, 2.715525074427, GeH + 5 2.871850275683, 3.016375103756, 3.107250030154, 3.196925112637, GeH + 6 3.376624735807, 3.524874629800, 3.684900411748, 3.760900070646, GeH + 7 3.838774892381, 3.907400247703, 3.970825129941, 4.067575090204, GeH + 8 4.109424750077, 4.145975289842, 4.182274922806, 4.229749568899, GeH + 9 4.279074894953, 4.393775199227, 4.430350249025, 4.463549853429, GeH + A 4.552074845759, 4.603774741447, 4.655249783084, 4.735849830013, GeH + B 4.809750360321, 4.979624600127, 5.082525463076, 5.200749976539, GeH + C 5.316399869849, 5.437075081698, 5.664300074886, 5.872000300801, GeH + D 5.949774853892, 6.000000000000, 9*0.0D+00/ GeH + DATA K_GeH/ 070820 + 1 7.80944470D-06, 1.00428359D-01, 2.52170620D-01, 6.26811674D-01, GeH + 2 1.50018304D+00, 2.37275115D+00, 3.23070239D+00, 4.18770840D+00, GeH + 3 4.94483592D+00, 5.58670429D+00, 6.09803660D+00, 6.73954692D+00, GeH + 4 7.20231441D+00, 7.52662724D+00, 7.87534578D+00, 8.28811641D+00, GeH + 5 8.67277906D+00, 9.00324181D+00, 9.19144411D+00, 9.36012803D+00, GeH + 6 9.64777291D+00, 9.83868395D+00, 9.99605861D+00, 1.00501411D+01, GeH + 7 1.00923541D+01, 1.01227546D+01, 1.01528783D+01, 1.02339996D+01, GeH + 8 1.02974359D+01, 1.03729022D+01, 1.04676981D+01, 1.06198712D+01, GeH + 9 1.08071272D+01, 1.13423805D+01, 1.15418713D+01, 1.17329332D+01, GeH + A 1.22649835D+01, 1.25722406D+01, 1.28646046D+01, 1.32857060D+01, GeH + B 1.36297531D+01, 1.42841205D+01, 1.46068792D+01, 1.49280876D+01, GeH + C 1.52043431D+01, 1.54637580D+01, 1.58995786D+01, 1.62611907D+01, GeH + D 1.63909250D+01, 1.64734839D+01, 9*0.0D+00/ GeH + DATA TK_AsH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AsH + 2 1.051199976011, 1.131275146193, 1.226774930416, 1.335550058079, AsH + 3 1.409249829071, 1.482950097052, 1.623499962830, 1.771950032859, AsH + 4 1.928649799640, 2.085275002153, 2.250499920378, 2.411850244793, AsH + 5 2.579250054311, 2.689549659986, 2.792549553804, 3.072425203186, AsH + 6 3.284624922417, 3.444574760105, 3.636624940701, 3.714650096277, AsH + 7 3.789400077767, 3.933049999598, 4.041524700118, 4.142399928819, AsH + 8 4.223350021172, 4.305125282277, 4.344225109106, 4.384150044679, AsH + 9 4.427849845976, 4.466149971488, 4.517074990470, 4.563149904971, AsH + A 4.631949780929, 4.701600155509, 4.780424823404, 4.860499767559, AsH + B 5.020525378786, 5.134950233659, 5.263975122664, 5.392449934645, AsH + C 5.520125433920, 5.712924713693, 5.869300009079, 5.949974821062, AsH + D 6.000000000000, 10*0.0D+00/ AsH + DATA K_AsH/ 070820 + 1 2.62754709D-05, 5.07446711D-02, 1.25793591D-01, 3.16797751D-01, AsH + 2 7.84326074D-01, 1.85591499D+00, 2.92622471D+00, 3.92414458D+00, AsH + 3 4.49233310D+00, 4.98902938D+00, 5.77698645D+00, 6.43682306D+00, AsH + 4 6.99672049D+00, 7.45793208D+00, 7.87053423D+00, 8.22283433D+00, AsH + 5 8.55194326D+00, 8.75376337D+00, 8.93283947D+00, 9.36838761D+00, AsH + 6 9.63954344D+00, 9.81306916D+00, 1.00091676D+01, 1.00929659D+01, AsH + 7 1.01773991D+01, 1.03477992D+01, 1.04793909D+01, 1.06112635D+01, AsH + 8 1.07426422D+01, 1.09284770D+01, 1.10467568D+01, 1.11919116D+01, AsH + 9 1.13798546D+01, 1.15667015D+01, 1.18375901D+01, 1.20932921D+01, AsH + A 1.24727238D+01, 1.28359464D+01, 1.32101749D+01, 1.35479495D+01, AsH + B 1.41092037D+01, 1.44372235D+01, 1.47551441D+01, 1.50332108D+01, AsH + C 1.52835489D+01, 1.56299821D+01, 1.58934314D+01, 1.60253206D+01, AsH + D 1.61060561D+01, 10*0.0D+00/ AsH + DATA TK_SeH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, SeH + 2 1.052099825889, 1.133650199565, 1.230000015578, 1.340500171375, SeH + 3 1.413324918320, 1.488075104419, 1.631825155012, 1.785074837739, SeH + 4 1.941675098094, 2.083750255763, 2.234974679934, 2.386774926654, SeH + 5 2.543799813790, 2.653974896354, 2.758449891493, 2.979899558202, SeH + 6 3.164749991495, 3.349025185369, 3.590525071749, 3.711374813768, SeH + 7 3.845525181757, 3.931325085586, 4.019200302820, 4.096574995747, SeH + 8 4.172499654738, 4.290124920348, 4.341274937377, 4.395125439566, SeH + 9 4.454375028811, 4.508249862835, 4.561675146309, 4.639950327435, SeH + A 4.723975171323, 4.792099607566, 4.857400062393, 5.002499588222, SeH + B 5.111775033908, 5.226925070817, 5.338274789913, 5.453100251642, SeH + C 5.567575111344, 5.680400244470, 5.820024710593, 5.908675077956, SeH + D 6.000000000000, 10*0.0D+00/ SeH + DATA K_SeH/ 070820 + 1 -2.10568621D-05, 5.04641707D-02, 1.25585940D-01, 3.16360206D-01, SeH + 2 7.83260062D-01, 1.85853780D+00, 2.92735836D+00, 3.93421681D+00, SeH + 3 4.49348056D+00, 4.99634772D+00, 5.79979876D+00, 6.47631488D+00, SeH + 4 7.03134103D+00, 7.45042750D+00, 7.83389157D+00, 8.17257124D+00, SeH + 5 8.48843741D+00, 8.69428018D+00, 8.87903488D+00, 9.23548685D+00, SeH + 6 9.49241706D+00, 9.71286457D+00, 9.96164269D+00, 1.00763322D+01, SeH + 7 1.01993039D+01, 1.02759357D+01, 1.03541107D+01, 1.04275801D+01, SeH + 8 1.05164983D+01, 1.07456721D+01, 1.09049338D+01, 1.11215121D+01, SeH + 9 1.14137241D+01, 1.17133222D+01, 1.20229771D+01, 1.24670325D+01, SeH + A 1.29035942D+01, 1.32193108D+01, 1.34901607D+01, 1.39955994D+01, SeH + B 1.43074318D+01, 1.45906928D+01, 1.48332426D+01, 1.50609117D+01, SeH + C 1.52721231D+01, 1.54695556D+01, 1.57037257D+01, 1.58482509D+01, SeH + D 1.59946598D+01, 10*0.0D+00/ SeH + DATA TK_HBr/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, HBr + 2 1.055649837937, 1.142699927356, 1.247449930147, 1.365074784735, HBr + 3 1.445325187898, 1.525675114384, 1.677899774105, 1.840025148866, HBr + 4 2.008874992692, 2.163750167007, 2.327350304269, 2.484324777123, HBr + 5 2.644525365928, 2.843174872630, 3.090300092707, 3.274974628733, HBr + 6 3.458475299581, 3.668774813389, 3.799074992512, 3.904824765169, HBr + 7 3.993825087720, 4.081575262004, 4.158050176338, 4.232825027733, HBr + 8 4.271950138910, 4.313149884833, 4.355899737294, 4.395875309846, HBr + 9 4.537150310017, 4.604249660738, 4.676075019073, 4.748125312198, HBr + A 4.819574762312, 4.990199817938, 5.095000271794, 5.208925221486, HBr + B 5.323450074283, 5.442975019955, 5.567150046720, 5.697475223689, HBr + C 5.893350104119, 6.000000000000, 13*0.0D+00/ HBr + DATA K_HBr/ 070820 + 1 -2.58102559D-05, 5.81105002D-02, 1.47105264D-01, 3.70578919D-01, HBr + 2 9.14373840D-01, 2.14787713D+00, 3.36903779D+00, 4.47039495D+00, HBr + 3 5.09223817D+00, 5.63000602D+00, 6.46522114D+00, 7.15868019D+00, HBr + 4 7.73237563D+00, 8.16686026D+00, 8.56024622D+00, 8.89367916D+00, HBr + 5 9.20307663D+00, 9.55548137D+00, 9.94923013D+00, 1.02072469D+01, HBr + 6 1.04314871D+01, 1.06452512D+01, 1.07492953D+01, 1.08132408D+01, HBr + 7 1.08517268D+01, 1.08794991D+01, 1.09049204D+01, 1.09523143D+01, HBr + 8 1.09981275D+01, 1.10703268D+01, 1.11758185D+01, 1.13030112D+01, HBr + 9 1.18998139D+01, 1.22020986D+01, 1.25049250D+01, 1.27787750D+01, HBr + A 1.30203320D+01, 1.34959433D+01, 1.37356755D+01, 1.39665269D+01, HBr + B 1.41775537D+01, 1.43832462D+01, 1.45870062D+01, 1.47941346D+01, HBr + C 1.50980519D+01, 1.52613492D+01, 13*0.0D+00/ HBr + DATA TK_RbH/ 070820 + 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048250137151, RbH + 2 1.123699982026, 1.213500120679, 1.316225090097, 1.454974922236, RbH + 3 1.589375148407, 1.734000115537, 1.880325139374, 1.997649948584, RbH + 4 2.124775034528, 2.239474871456, 2.358424918939, 2.510400177373, RbH + 5 2.705550046576, 2.873500249970, 3.074549884057, 3.207900378717, RbH + 6 3.338349807362, 3.450699942687, 3.536125088820, 3.624100143808, RbH + 7 3.686325205989, 3.755100094903, 3.805025288360, 3.847799911036, RbH + 8 3.886175033907, 3.947600191153, 3.997450409150, 4.052074832662, RbH + 9 4.105949743279, 4.167199600353, 4.226250167525, 4.282450270582, RbH + A 4.332050375954, 4.371100111318, 4.411400149531, 4.446224945824, RbH + B 4.479349662648, 4.550575103656, 4.607100002888, 4.665999790441, RbH + C 4.732550080920, 4.800225150447, 4.933275054454, 5.037725351410, RbH + D 5.149349718328, 5.282000149813, 5.407500261095, 5.590575052757, RbH + E 5.786950254647, 5.914275076904, 5.966574893280, 6.000000000000, RbH + F 3*0.0D+00/ RbH + DATA K_RbH/ 070820 + 1 7.23887831D-06, 1.15354866D-01, 2.89769897D-01, 7.18776046D-01, RbH + 2 1.70916444D+00, 2.70743705D+00, 3.65337892D+00, 4.67295687D+00, RbH + 3 5.44827102D+00, 6.11315723D+00, 6.65679586D+00, 7.02422987D+00, RbH + 4 7.37140631D+00, 7.64992120D+00, 7.91149474D+00, 8.21163244D+00, RbH + 5 8.54384234D+00, 8.78154401D+00, 9.01039301D+00, 9.13167951D+00, RbH + 6 9.22798103D+00, 9.29299693D+00, 9.33308775D+00, 9.37427343D+00, RbH + 7 9.41489518D+00, 9.49090034D+00, 9.58064200D+00, 9.68647337D+00, RbH + 8 9.80362038D+00, 1.00246881D+01, 1.02214149D+01, 1.04418876D+01, RbH + 9 1.06563903D+01, 1.08921628D+01, 1.11120812D+01, 1.13207274D+01, RbH + A 1.15130855D+01, 1.16761251D+01, 1.18589266D+01, 1.20293160D+01, RbH + B 1.22005110D+01, 1.25854691D+01, 1.28916440D+01, 1.31988826D+01, RbH + C 1.35242834D+01, 1.38289685D+01, 1.43547650D+01, 1.47092586D+01, RbH + D 1.50429644D+01, 1.53921826D+01, 1.56864971D+01, 1.60704562D+01, RbH + E 1.64411813D+01, 1.66661063D+01, 1.67558707D+01, 1.68125607D+01, RbH + F 3*0.0D+00/ RbH + DATA TK_SrH/ 070820 + 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048150134921, SrH + 2 1.123424976203, 1.213075116390, 1.315550077771, 1.451724843123, SrH + 3 1.582549967944, 1.724149884737, 1.873474950864, 2.031650083597, SrH + 4 2.206025141259, 2.358149966653, 2.505799971076, 2.786450158857, SrH + 5 2.928925071089, 3.082850390201, 3.298374845418, 3.385800084686, SrH + 6 3.474500273356, 3.553474990215, 3.629625039606, 3.731299834657, SrH + 7 3.836024875048, 3.900524730040, 3.963724878493, 4.045599970393, SrH + 8 4.091874835989, 4.139200170833, 4.195574825620, 4.250449938691, SrH + 9 4.329400023520, 4.363649987396, 4.403699953738, 4.440749729517, SrH + A 4.474925353475, 4.564524670311, 4.619075030330, 4.675000206902, SrH + B 4.744025042587, 4.814049742254, 4.957325436200, 5.059825393533, SrH + C 5.169174890325, 5.299325038165, 5.423274825776, 5.601025218445, SrH + D 5.791624691145, 5.916199753259, 5.967349765985, 6.000000000000, SrH + E 7*0.0D+00/ SrH + DATA K_SrH/ 070820 + 1 2.72188114D-05, 1.06278932D-01, 2.67514080D-01, 6.63266181D-01, SrH + 2 1.57825837D+00, 2.50311943D+00, 3.38133043D+00, 4.31827832D+00, SrH + 3 5.03191464D+00, 5.65376539D+00, 6.18672394D+00, 6.65372161D+00, SrH + 4 7.08799892D+00, 7.41900716D+00, 7.70898039D+00, 8.18467620D+00, SrH + 5 8.38548243D+00, 8.57062162D+00, 8.77793172D+00, 8.84630198D+00, SrH + 6 8.90827915D+00, 8.96108450D+00, 9.01746036D+00, 9.12164266D+00, SrH + 7 9.29527701D+00, 9.44824840D+00, 9.63277799D+00, 9.90810911D+00, SrH + 8 1.00720854D+01, 1.02404069D+01, 1.04387902D+01, 1.06308555D+01, SrH + 9 1.09196492D+01, 1.10568477D+01, 1.12310807D+01, 1.14064248D+01, SrH + A 1.15788169D+01, 1.20567746D+01, 1.23475036D+01, 1.26338710D+01, SrH + B 1.29645896D+01, 1.32722644D+01, 1.38200614D+01, 1.41549150D+01, SrH + C 1.44707569D+01, 1.48032265D+01, 1.50864739D+01, 1.54517757D+01, SrH + D 1.58067521D+01, 1.60248044D+01, 1.61119489D+01, 1.61669588D+01, SrH + E 7*0.0D+00/ SrH + DATA TK_AgH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, AgH + 2 1.050700059412, 1.130050122675, 1.224724892532, 1.331849971755, AgH + 3 1.405050187960, 1.478999988504, 1.620449897858, 1.771325012237, AgH + 4 1.927374798159, 2.079125075376, 2.239724832589, 2.387749860054, AgH + 5 2.537575378934, 2.644125280257, 2.742450302122, 2.998625233853, AgH + 6 3.296874765075, 3.439474673940, 3.584375150875, 3.649249740037, AgH + 7 3.718049841751, 3.803975077034, 3.885350178865, 3.965775024495, AgH + 8 4.020875327529, 4.071800090060, 4.112925131232, 4.148999788152, AgH + 9 4.205274984635, 4.250349956773, 4.294474953974, 4.350200338972, AgH + A 4.397849970249, 4.433800158290, 4.469725221475, 4.515475266007, AgH + B 4.566274852704, 4.626799701099, 4.688074915730, 4.762099865934, AgH + C 4.836749741618, 4.997175341737, 5.106274810054, 5.219900256082, AgH + D 5.356199789625, 5.479224663781, 5.644850419246, 5.798199800613, AgH + E 5.920300035449, 5.969100077898, 6.000000000000, 4*0.0D+00/ AgH + DATA K_AgH/ 070820 + 1 -4.26898307D-05, 5.15462178D-02, 1.26670844D-01, 3.19406832D-01, AgH + 2 7.90323759D-01, 1.87223233D+00, 2.95467930D+00, 3.95907258D+00, AgH + 3 4.53657960D+00, 5.04632355D+00, 5.85562260D+00, 6.53701342D+00, AgH + 4 7.10168264D+00, 7.55469571D+00, 7.96202948D+00, 8.29129156D+00, AgH + 5 8.59244718D+00, 8.79118241D+00, 8.96408661D+00, 9.36227185D+00, AgH + 6 9.71629626D+00, 9.84289750D+00, 9.94162399D+00, 9.97473550D+00, AgH + 7 1.00021065D+01, 1.00275280D+01, 1.00499261D+01, 1.00849326D+01, AgH + 8 1.01285260D+01, 1.01928415D+01, 1.02661397D+01, 1.03471131D+01, AgH + 9 1.05019039D+01, 1.06467377D+01, 1.08040006D+01, 1.10257271D+01, AgH + A 1.12392289D+01, 1.14156463D+01, 1.16033732D+01, 1.18535875D+01, AgH + B 1.21365423D+01, 1.24675259D+01, 1.27858035D+01, 1.31412874D+01, AgH + C 1.34665999D+01, 1.40653214D+01, 1.44087951D+01, 1.47246545D+01, AgH + D 1.50602906D+01, 1.53326588D+01, 1.56661474D+01, 1.59506607D+01, AgH + E 1.61653409D+01, 1.62488622D+01, 1.63011723D+01, 4*0.0D+00/ AgH + DATA TK_CdH/ 070820 + 1 1.000000000000, 1.007600192483, 1.019374964901, 1.049525165582, CdH + 2 1.127000042675, 1.219074951646, 1.323725023325, 1.466825186681, CdH + 3 1.605300027865, 1.753625085943, 1.905250178854, 2.036750228323, CdH + 4 2.179600221643, 2.316774950255, 2.455299988351, 2.659249981761, CdH + 5 2.885075207699, 3.083625269702, 3.291099785186, 3.508199850516, CdH + 6 3.645175413716, 3.748350269878, 3.834350153573, 3.920949933633, CdH + 7 3.964400030093, 4.002899655960, 4.089300013003, 4.128849878194, CdH + 8 4.168399744606, 4.223249999712, 4.278774945719, 4.386974891809, CdH + 9 4.425800050026, 4.462499627529, 4.516625067964, 4.561950102839, CdH + A 4.615674917366, 4.670799950456, 4.747075324193, 4.824549871450, CdH + B 4.986524970775, 5.102224997198, 5.230549659360, 5.355824709585, CdH + C 5.484324772915, 5.688449843104, 5.849725306993, 5.942700075716, CdH + D 6.000000000000, 10*0.0D+00/ CdH + DATA K_CdH/ 070820 + 1 -1.02238634D-05, 1.12048037D-01, 2.82211463D-01, 6.99551673D-01, CdH + 2 1.66129200D+00, 2.62630985D+00, 3.53288956D+00, 4.51965093D+00, CdH + 3 5.26738258D+00, 5.90580647D+00, 6.43423879D+00, 6.81958234D+00, CdH + 4 7.18280794D+00, 7.49192642D+00, 7.77501242D+00, 8.14992354D+00, CdH + 5 8.50747444D+00, 8.76731174D+00, 8.98709261D+00, 9.16924821D+00, CdH + 6 9.26135758D+00, 9.31811589D+00, 9.35733638D+00, 9.39396530D+00, CdH + 7 9.41552913D+00, 9.44027709D+00, 9.53715745D+00, 9.61134986D+00, CdH + 8 9.70830672D+00, 9.87837781D+00, 1.00852911D+01, 1.05739182D+01, CdH + 9 1.07776183D+01, 1.09822922D+01, 1.12979071D+01, 1.15656550D+01, CdH + A 1.18764953D+01, 1.21802963D+01, 1.25682251D+01, 1.29220893D+01, CdH + B 1.35455466D+01, 1.39137363D+01, 1.42666917D+01, 1.45694294D+01, CdH + C 1.48485935D+01, 1.52470763D+01, 1.55358512D+01, 1.56952006D+01, CdH + D 1.57913993D+01, 10*0.0D+00/ CdH + DATA TK_InH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, InH + 2 1.052224805039, 1.133950207353, 1.230925041565, 1.341100179970, InH + 3 1.417024994621, 1.493574854831, 1.639174848985, 1.790649987489, InH + 4 1.957399964366, 2.153450005633, 2.357525075094, 2.518275100067, InH + 5 2.675950025902, 2.929100107082, 3.031450051698, 3.145725345180, InH + 6 3.299600104477, 3.433400075119, 3.533625085650, 3.633549915863, InH + 7 3.690624733817, 3.748600227045, 3.807324910599, 3.860899856362, InH + 8 3.969650192619, 4.036275125384, 4.098174994492, 4.169374954493, InH + 9 4.230199570078, 4.290149916169, 4.345700155562, 4.380749996419, InH + A 4.417099621860, 4.472424860766, 4.562000094936, 4.623575233377, InH + B 4.691099826291, 4.768475126454, 4.847299865149, 5.010125201531, InH + C 5.122525427880, 5.247975334324, 5.370600006041, 5.494924884041, InH + D 5.694799728965, 5.850350307324, 5.943050017462, 6.000000000000, InH + E 7*0.0D+00/ InH + DATA K_InH/ 070820 + 1 1.13887613D-05, 5.15761481D-02, 1.28670916D-01, 3.23659366D-01, InH + 2 7.99990074D-01, 1.89111920D+00, 2.97251468D+00, 3.97585293D+00, InH + 3 4.55518604D+00, 5.06370975D+00, 5.86384466D+00, 6.52104282D+00, InH + 4 7.09956423D+00, 7.64833388D+00, 8.12147190D+00, 8.44765203D+00, InH + 5 8.73798403D+00, 9.15729531D+00, 9.31719278D+00, 9.49131808D+00, InH + 6 9.71269255D+00, 9.88267390D+00, 9.98755028D+00, 1.00603573D+01, InH + 7 1.00812918D+01, 1.00844440D+01, 1.00706475D+01, 1.00487804D+01, InH + 8 1.00170261D+01, 1.00385313D+01, 1.01020956D+01, 1.02249751D+01, InH + 9 1.03628501D+01, 1.05239868D+01, 1.06997092D+01, 1.08271103D+01, InH + A 1.09742612D+01, 1.12252910D+01, 1.16721557D+01, 1.19813682D+01, InH + B 1.23045239D+01, 1.26456872D+01, 1.29594833D+01, 1.35118689D+01, InH + C 1.38329210D+01, 1.41483462D+01, 1.44239705D+01, 1.46791731D+01, InH + D 1.50539763D+01, 1.53252487D+01, 1.54810704D+01, 1.55751178D+01, InH + E 7*0.0D+00/ InH + DATA TK_SnH/ 070820 + 1 1.000000000000, 1.007550192046, 1.019199962206, 1.049050154990, SnH + 2 1.125750021972, 1.216350175719, 1.320825178934, 1.457649980314, SnH + 3 1.588175110305, 1.722274847522, 1.866999828051, 2.022575014219, SnH + 4 2.183950183744, 2.364374882572, 2.572225177052, 2.860099663845, SnH + 5 2.956725291627, 3.054750246782, 3.253049699364, 3.344625207829, SnH + 6 3.437150062859, 3.657475241118, 3.813274876166, 3.879675048325, SnH + 7 3.946950092481, 4.014275186358, 4.090100147472, 4.164700012804, SnH + 8 4.269775403220, 4.333825247338, 4.387149862668, 4.428099899812, SnH + 9 4.466399929337, 4.516300123933, 4.571900090048, 4.643075037761, SnH + A 4.715575061159, 4.781850118974, 4.846749960593, 4.992250239450, SnH + B 5.103449793160, 5.218649985442, 5.328600159765, 5.443399946865, SnH + C 5.665374887763, 5.868250179822, 5.948400079595, 6.000000000000, SnH + D 11*0.0D+00/ SnH + DATA K_SnH/ 070820 + 1 -5.87876411D-05, 1.04990513D-01, 2.63996292D-01, 6.54937235D-01, SnH + 2 1.55960925D+00, 2.46771848D+00, 3.33822626D+00, 4.25452086D+00, SnH + 3 4.94969492D+00, 5.52972237D+00, 6.04387390D+00, 6.50348922D+00, SnH + 4 6.90853003D+00, 7.30212789D+00, 7.70481919D+00, 8.22797358D+00, SnH + 5 8.41045841D+00, 8.60270282D+00, 8.99911827D+00, 9.17527227D+00, SnH + 6 9.34369034D+00, 9.69802412D+00, 9.90675333D+00, 9.98630563D+00, SnH + 7 1.00648400D+01, 1.01487342D+01, 1.02650877D+01, 1.04202039D+01, SnH + 8 1.07235292D+01, 1.09596261D+01, 1.11901846D+01, 1.13892233D+01, SnH + 9 1.15903137D+01, 1.18664067D+01, 1.21794573D+01, 1.25679741D+01, SnH + A 1.29346537D+01, 1.32393823D+01, 1.35099611D+01, 1.40291799D+01, SnH + B 1.43608666D+01, 1.46606192D+01, 1.49156797D+01, 1.51581349D+01, SnH + C 1.55802214D+01, 1.59322839D+01, 1.60657265D+01, 1.61503739D+01, SnH + D 11*0.0D+00/ SnH + DATA TK_SbH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, SbH + 2 1.052574760908, 1.134825230067, 1.232775089502, 1.343400047288, SbH + 3 1.419225057006, 1.495274898527, 1.642174923107, 1.801974859154, SbH + 4 1.965650156594, 2.091124960129, 2.216074971871, 2.336449796544, SbH + 5 2.460549938508, 2.616074990200, 2.860224690502, 3.062549990907, SbH + 6 3.227774918283, 3.365374829760, 3.578075256200, 3.711149850033, SbH + 7 3.863200081929, 3.927724832783, 3.994225018580, 4.064449667595, SbH + 8 4.129500019585, 4.243575145745, 4.310275358900, 4.366325053161, SbH + 9 4.410975059981, 4.451675162857, 4.511624956494, 4.559850378664, SbH + A 4.622625402043, 4.685425362427, 4.760575126088, 4.836649758976, SbH + B 4.999550074038, 5.117550288479, 5.245074895269, 5.371825279483, SbH + C 5.499950028665, 5.697650203133, 5.855924727616, 5.944849717867, SbH + D 6.000000000000, 10*0.0D+00/ SbH + DATA K_SbH/ 070820 + 1 5.37903386D-05, 5.11960742D-02, 1.27455932D-01, 3.20479114D-01, SbH + 2 7.92370158D-01, 1.87196738D+00, 2.94457843D+00, 3.93308866D+00, SbH + 3 4.50099280D+00, 4.99746932D+00, 5.79117287D+00, 6.46932196D+00, SbH + 4 7.02426290D+00, 7.38184501D+00, 7.69454123D+00, 7.96261180D+00, SbH + 5 8.20905607D+00, 8.47868938D+00, 8.82482369D+00, 9.05264767D+00, SbH + 6 9.20769325D+00, 9.32240209D+00, 9.49857130D+00, 9.62384614D+00, SbH + 7 9.77943920D+00, 9.84484916D+00, 9.91083025D+00, 9.98241843D+00, SbH + 8 1.00584610D+01, 1.02494439D+01, 1.04166045D+01, 1.05997268D+01, SbH + 9 1.07763431D+01, 1.09592531D+01, 1.12554837D+01, 1.15037478D+01, SbH + A 1.18224862D+01, 1.21237562D+01, 1.24530600D+01, 1.27507876D+01, SbH + B 1.32847679D+01, 1.36044940D+01, 1.39062746D+01, 1.41745113D+01, SbH + C 1.44232495D+01, 1.47777427D+01, 1.50448455D+01, 1.51905229D+01, SbH + D 1.52796476D+01, 10*0.0D+00/ SbH + DATA TK_TeH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TeH + 2 1.051924855080, 1.133175187234, 1.229675006080, 1.339300142482, TeH + 3 1.412724906984, 1.487875137874, 1.632375168227, 1.787574900679, TeH + 4 1.945125162431, 2.079175067294, 2.225750258704, 2.368950058141, TeH + 5 2.510100230180, 2.704000099932, 2.930300245069, 3.105124559774, TeH + 6 3.285599982926, 3.447400197078, 3.575149833557, 3.692525128655, TeH + 7 3.820199727682, 3.905849917587, 3.996375179000, 4.076350086603, TeH + 8 4.154149869159, 4.254625052016, 4.306924978983, 4.357899994522, TeH + 9 4.404124878800, 4.446474999283, 4.510275183516, 4.559875384066, TeH + A 4.617025204016, 4.676549936078, 4.753574818713, 4.830450041787, TeH + B 5.009975216927, 5.110424742470, 5.221225062636, 5.332325407141, TeH + C 5.448450070311, 5.667749585972, 5.855299589916, 5.944099842698, TeH + D 6.000000000000, 10*0.0D+00/ TeH + DATA K_TeH/ 070820 + 1 -5.09308052D-05, 4.99012346D-02, 1.23833002D-01, 3.11759098D-01, TeH + 2 7.71773487D-01, 1.82886273D+00, 2.88234525D+00, 3.86384231D+00, TeH + 3 4.41744718D+00, 4.91317600D+00, 5.70449551D+00, 6.37521302D+00, TeH + 4 6.92200690D+00, 7.31173620D+00, 7.68110279D+00, 8.00049112D+00, TeH + 5 8.28600089D+00, 8.64061383D+00, 8.99895427D+00, 9.22866259D+00, TeH + 6 9.42119256D+00, 9.56364697D+00, 9.66594481D+00, 9.75838624D+00, TeH + 7 9.86034967D+00, 9.92994965D+00, 1.00059313D+01, 1.00803367D+01, TeH + 8 1.01713432D+01, 1.03495643D+01, 1.04858420D+01, 1.06561679D+01, TeH + 9 1.08452941D+01, 1.10454771D+01, 1.13815974D+01, 1.16555350D+01, TeH + A 1.19679780D+01, 1.22779232D+01, 1.26461199D+01, 1.29745286D+01, TeH + B 1.36093863D+01, 1.39020932D+01, 1.41876993D+01, 1.44445555D+01, TeH + C 1.46896084D+01, 1.51077918D+01, 1.54355980D+01, 1.55845238D+01, TeH + D 1.56767058D+01, 10*0.0D+00/ TeH + DATA TK_HI/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, HI + 2 1.054274800343, 1.139249857202, 1.240899771908, 1.355125027376, HI + 3 1.434649924584, 1.514974852384, 1.589675157932, 1.669225051362, HI + 4 1.834550049146, 2.001774703147, 2.141025164804, 2.286425152840, HI + 5 2.433350058296, 2.591374929297, 2.709200180870, 2.819624764674, HI + 6 3.059375300033, 3.224500285664, 3.382674747441, 3.492525314465, HI + 7 3.599075182597, 3.850950209357, 3.937525011968, 4.025149664944, HI + 8 4.105224594827, 4.182599906844, 4.225500292170, 4.269800408324, HI + 9 4.319299823272, 4.378249747048, 4.416949646625, 4.453600157859, HI + A 4.533225153053, 4.599450277170, 4.667499539273, 4.743300164709, HI + B 4.820474791263, 4.976275175510, 5.081675287437, 5.198175120233, HI + C 5.315499679001, 5.437899937312, 5.560975255411, 5.692425094587, HI + D 5.891950022578, 6.000000000000, 9*0.0D+00/ HI + DATA K_HI/ 070820 + 1 1.53011463D-05, 5.63342370D-02, 1.41337477D-01, 3.55892001D-01, HI + 2 8.78432423D-01, 2.06943075D+00, 3.24846286D+00, 4.31978017D+00, HI + 3 4.93952935D+00, 5.48050397D+00, 5.91958223D+00, 6.33052163D+00, HI + 4 7.03773029D+00, 7.60527819D+00, 7.99905495D+00, 8.35623917D+00, HI + 5 8.67689113D+00, 8.98959057D+00, 9.20644560D+00, 9.39868029D+00, HI + 6 9.77545441D+00, 9.99613606D+00, 1.01764595D+01, 1.02857767D+01, HI + 7 1.03808009D+01, 1.05557161D+01, 1.05947539D+01, 1.06254349D+01, HI + 8 1.06562512D+01, 1.07126029D+01, 1.07684708D+01, 1.08518780D+01, HI + 9 1.09783623D+01, 1.11724995D+01, 1.13226036D+01, 1.14779981D+01, HI + A 1.18404004D+01, 1.21426945D+01, 1.24350029D+01, 1.27297946D+01, HI + B 1.29955751D+01, 1.34418158D+01, 1.36917700D+01, 1.39349182D+01, HI + C 1.41558930D+01, 1.43698123D+01, 1.45740205D+01, 1.47846017D+01, HI + D 1.50956775D+01, 1.52616080D+01, 9*0.0D+00/ HI + DATA TK_CsH/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CsH + 2 1.054549806722, 1.139824872219, 1.242349804460, 1.357200085566, CsH + 3 1.432449877579, 1.508075177662, 1.653125153483, 1.819575182800, CsH + 4 1.987825122154, 2.108374922652, 2.236950067894, 2.358299940627, CsH + 5 2.471350045188, 2.759400101044, 3.168549758330, 3.276549950491, CsH + 6 3.384800179971, 3.479449629806, 3.629424995642, 3.704974932711, CsH + 7 3.821725053367, 3.972024924992, 4.054050099668, 4.130150102959, CsH + 8 4.184725366844, 4.240249846096, 4.328875109998, 4.364199893993, CsH + 9 4.404824755373, 4.441874968742, 4.479249679059, 4.528025065660, CsH + A 4.581400220739, 4.653624971980, 4.727949878216, 4.806175110045, CsH + B 4.883699938105, 5.079100071399, 5.269200282877, 5.496200128747, CsH + C 5.645900298055, 5.815824768711, 5.926724900185, 6.000000000000, CsH + D 11*0.0D+00/ CsH + DATA K_CsH/ 070820 + 1 3.29660452D-06, 5.11591522D-02, 1.28760701D-01, 3.24821943D-01, CsH + 2 8.02261393D-01, 1.88980283D+00, 2.97362938D+00, 3.95752963D+00, CsH + 3 4.49692982D+00, 4.97067025D+00, 5.72606902D+00, 6.40754701D+00, CsH + 4 6.95685349D+00, 7.28975837D+00, 7.60415469D+00, 7.87080684D+00, CsH + 5 8.09688765D+00, 8.58100117D+00, 9.05565214D+00, 9.14646229D+00, CsH + 6 9.22642483D+00, 9.29081122D+00, 9.39950102D+00, 9.46547403D+00, CsH + 7 9.58018427D+00, 9.73590730D+00, 9.82707603D+00, 9.91698707D+00, CsH + 8 9.98597789D+00, 1.00634949D+01, 1.02213348D+01, 1.03045058D+01, CsH + 9 1.04193747D+01, 1.05427185D+01, 1.06830654D+01, 1.08835007D+01, CsH + A 1.11138976D+01, 1.14252102D+01, 1.17302695D+01, 1.20275533D+01, CsH + B 1.22973169D+01, 1.28818721D+01, 1.33518696D+01, 1.38304262D+01, CsH + C 1.41138320D+01, 1.44151111D+01, 1.46033206D+01, 1.47249056D+01, CsH + D 11*0.0D+00/ CsH + DATA TK_BaH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BaH + 2 1.050475096943, 1.129450106148, 1.223824865482, 1.330574946366, BaH + 3 1.402500144343, 1.475224898891, 1.614374889376, 1.763374837647, BaH + 4 1.915824978241, 2.054550203021, 2.206400223068, 2.339074966415, BaH + 5 2.470300205858, 2.602324983509, 2.778724937799, 2.908000170940, BaH + 6 3.056250089247, 3.153949911575, 3.246575224500, 3.412400351371, BaH + 7 3.470950092822, 3.528300023173, 3.650399709400, 3.738674981138, BaH + 8 3.831675285022, 3.910649987121, 3.987375180480, 4.084475132496, BaH + 9 4.166199765313, 4.217774784595, 4.268100061198, 4.327300293888, BaH + A 4.389650280241, 4.429400179761, 4.468599979989, 4.518575157508, BaH + B 4.575724949003, 4.635050213320, 4.692525120046, 4.763424997904, BaH + C 4.835849897840, 4.991750136642, 5.090000158125, 5.195249756523, BaH + D 5.320899892595, 5.436450189426, 5.610049680751, 5.797849724299, BaH + E 5.918424739822, 5.968299909623, 6.000000000000, 4*0.0D+00/ BaH + DATA K_BaH/ 070820 + 1 2.61877631D-06, 4.69941876D-02, 1.15980292D-01, 2.91919105D-01, BaH + 2 7.23052748D-01, 1.71476562D+00, 2.71149181D+00, 3.63933682D+00, BaH + 3 4.16771217D+00, 4.63672931D+00, 5.38670037D+00, 6.02632926D+00, BaH + 4 6.55590713D+00, 6.95955034D+00, 7.34048809D+00, 7.63543844D+00, BaH + 5 7.90076258D+00, 8.14476512D+00, 8.43462025D+00, 8.61924730D+00, BaH + 6 8.80194901D+00, 8.90657743D+00, 8.99645951D+00, 9.15277884D+00, BaH + 7 9.21451441D+00, 9.28047438D+00, 9.42977865D+00, 9.53543660D+00, BaH + 8 9.65457362D+00, 9.78150696D+00, 9.93682480D+00, 1.01690916D+01, BaH + 9 1.03796220D+01, 1.05162468D+01, 1.06548493D+01, 1.08329980D+01, BaH + A 1.10523904D+01, 1.12140608D+01, 1.13892222D+01, 1.16287471D+01, BaH + B 1.19119596D+01, 1.22022607D+01, 1.24709992D+01, 1.27798527D+01, BaH + C 1.30681409D+01, 1.36042061D+01, 1.38931827D+01, 1.41703896D+01, BaH + D 1.44672645D+01, 1.47153778D+01, 1.50558428D+01, 1.53941692D+01, BaH + E 1.56002348D+01, 1.56835668D+01, 1.57360386D+01, 4*0.0D+00/ BaH + DATA TK_YbH/ 070820 + 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048225136594, YbH + 2 1.123624980438, 1.213100116642, 1.315450075945, 1.454024897774, YbH + 3 1.587900101573, 1.731050046780, 1.876975034852, 2.001499749138, YbH + 4 2.137924888068, 2.271025280477, 2.404499805144, 2.595675159843, YbH + 5 2.794699999643, 2.957600439316, 3.112875127045, 3.319549770139, YbH + 6 3.493375170500, 3.573625035974, 3.648024933216, 3.706400215510, YbH + 7 3.764125144676, 3.799975182432, 3.836099862584, 3.877549585028, YbH + 8 3.914200100230, 4.003074692974, 4.057974979131, 4.112575190759, YbH + 9 4.173899957319, 4.232625061803, 4.278025072633, 4.330124952204, YbH + A 4.365824941830, 4.407000169711, 4.442800051513, 4.476650103222, YbH + B 4.554175129976, 4.610899858168, 4.669925070018, 4.737575183606, YbH + C 4.806849993798, 4.943050026893, 5.049775155674, 5.174250022223, YbH + D 5.293749808849, 5.417999643802, 5.651424910215, 5.854924537190, YbH + E 5.943624921758, 6.000000000000, 5*0.0D+00/ YbH + DATA K_YbH/ 070820 + 1 1.10515758D-05, 1.07291856D-01, 2.69533355D-01, 6.68399526D-01, YbH + 2 1.59029698D+00, 2.51866139D+00, 3.40091113D+00, 4.35777508D+00, YbH + 3 5.08714810D+00, 5.71288025D+00, 6.23210983D+00, 6.60630257D+00, YbH + 4 6.96297097D+00, 7.27117230D+00, 7.55087061D+00, 7.91125510D+00, YbH + 5 8.23808571D+00, 8.46538972D+00, 8.64748724D+00, 8.84007929D+00, YbH + 6 8.95755988D+00, 8.99717081D+00, 9.03037919D+00, 9.06331563D+00, YbH + 7 9.11550538D+00, 9.16451813D+00, 9.23044374D+00, 9.32796592D+00, YbH + 8 9.43238353D+00, 9.73553042D+00, 9.93993996D+00, 1.01447480D+01, YbH + 9 1.03709108D+01, 1.05835529D+01, 1.07490455D+01, 1.09478275D+01, YbH + A 1.10945188D+01, 1.12781712D+01, 1.14511647D+01, 1.16246089D+01, YbH + B 1.20417350D+01, 1.23470596D+01, 1.26519801D+01, 1.29781739D+01, YbH + C 1.32839559D+01, 1.38067096D+01, 1.41548383D+01, 1.45079708D+01, YbH + D 1.48060827D+01, 1.50844520D+01, 1.55479635D+01, 1.59117182D+01, YbH + E 1.60626832D+01, 1.61568362D+01, 5*0.0D+00/ YbH + DATA TK_PtH/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, PtH + 2 1.053249776566, 1.136524976510, 1.236450153657, 1.350349923632, PtH + 3 1.427024842873, 1.505050125252, 1.652975149536, 1.807749913984, PtH + 4 1.956649950065, 2.102250006189, 2.339199993144, 2.455800097471, PtH + 5 2.581775292786, 2.681725016801, 2.782575255160, 2.908400102988, PtH + 6 3.050150156462, 3.240549890332, 3.424800162580, 3.516625065349, PtH + 7 3.613225062064, 3.753674828291, 3.859824693431, 3.950024833434, PtH + 8 4.041199758022, 4.149749666522, 4.227574946753, 4.338574843520, PtH + 9 4.382849775502, 4.427274807587, 4.473800118876, 4.533275144091, PtH + A 4.582900379312, 4.659849887852, 4.739574844517, 4.815049591759, PtH + B 4.890875193716, 5.065124610515, 5.261424996939, 5.495324940698, PtH + C 5.646550187352, 5.816024811802, 5.926724900185, 5.971475014237, PtH + D 6.000000000000, 10*0.0D+00/ PtH + DATA K_PtH/ 070820 + 1 5.74807309D-05, 5.10642450D-02, 1.27739654D-01, 3.21719207D-01, PtH + 2 7.96434909D-01, 1.88939559D+00, 2.99332342D+00, 4.02711812D+00, PtH + 3 4.61302067D+00, 5.13398737D+00, 5.95311558D+00, 6.63006098D+00, PtH + 4 7.15658606D+00, 7.58696171D+00, 8.17080201D+00, 8.42895959D+00, PtH + 5 8.70228426D+00, 8.91965376D+00, 9.13876410D+00, 9.40554585D+00, PtH + 6 9.68577588D+00, 1.00120682D+01, 1.02698465D+01, 1.03797935D+01, PtH + 7 1.04837891D+01, 1.06103709D+01, 1.06786932D+01, 1.07175540D+01, PtH + 8 1.07514733D+01, 1.08143267D+01, 1.08944169D+01, 1.10993031D+01, PtH + 9 1.12252632D+01, 1.13817266D+01, 1.15750442D+01, 1.18529601D+01, PtH + A 1.20973000D+01, 1.24747544D+01, 1.28451881D+01, 1.31685966D+01, PtH + B 1.34657180D+01, 1.40538926D+01, 1.45935229D+01, 1.51237909D+01, PtH + C 1.54244473D+01, 1.57357865D+01, 1.59287110D+01, 1.60048900D+01, PtH + D 1.60529781D+01, 10*0.0D+00/ PtH + DATA TK_AuH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AuH + 2 1.051824871760, 1.132900180096, 1.229975014848, 1.339325143258, AuH + 3 1.413524922099, 1.488500033328, 1.631600149606, 1.785724854013, AuH + 4 1.942200116514, 2.078525172370, 2.221275038306, 2.365949977054, AuH + 5 2.531325009038, 2.661075082362, 2.786825239579, 3.044925075654, AuH + 6 3.196850096691, 3.331950328682, 3.468624956523, 3.587749676571, AuH + 7 3.675800049228, 3.836299829348, 3.916899656959, 3.999775037787, AuH + 8 4.077500336958, 4.168449755370, 4.248950197922, 4.313249867976, AuH + 9 4.358424909044, 4.406900147451, 4.462499627529, 4.522774972568, AuH + A 4.579624990412, 4.660224910106, 4.745324948185, 4.813974755019, AuH + B 4.880999953375, 5.031500062654, 5.237650159656, 5.460874908081, AuH + C 5.657450252272, 5.813224878256, 5.930225262800, 6.000000000000, AuH + D 11*0.0D+00/ AuH + DATA K_AuH/ 070820 + 1 -4.86374802D-05, 5.27732028D-02, 1.30522114D-01, 3.28677949D-01, AuH + 2 8.13254848D-01, 1.92256757D+00, 3.03153859D+00, 4.05131016D+00, AuH + 3 4.63187659D+00, 5.14362872D+00, 5.95300494D+00, 6.63934225D+00, AuH + 4 7.19719531D+00, 7.60232023D+00, 7.96878578D+00, 8.29659820D+00, AuH + 5 8.63319494D+00, 8.87659343D+00, 9.09845329D+00, 9.50789613D+00, AuH + 6 9.71362117D+00, 9.87380240D+00, 1.00208815D+01, 1.01454936D+01, AuH + 7 1.02375336D+01, 1.03947760D+01, 1.04625019D+01, 1.05260412D+01, AuH + 8 1.05892294D+01, 1.06879252D+01, 1.08195544D+01, 1.09703529D+01, AuH + 9 1.11082714D+01, 1.12898743D+01, 1.15388999D+01, 1.18436880D+01, AuH + A 1.21446818D+01, 1.25636706D+01, 1.29732880D+01, 1.32729862D+01, AuH + B 1.35392334D+01, 1.40535594D+01, 1.46165141D+01, 1.51100152D+01, AuH + C 1.54866953D+01, 1.57620820D+01, 1.59599986D+01, 1.60753113D+01, AuH + D 11*0.0D+00/ AuH + DATA TK_HgH/ 070820 + 1 1.000000000000, 1.007650192919, 1.019499966826, 1.049850172829, HgH + 2 1.127700056617, 1.216075167590, 1.327299864359, 1.454224902924, HgH + 3 1.589925165870, 1.729575012925, 1.875700001497, 2.018825212636, HgH + 4 2.175425109072, 2.320524822557, 2.463249782344, 2.603574778826, HgH + 5 2.878524791869, 3.063774789033, 3.271600195073, 3.395250417097, HgH + 6 3.510450149886, 3.669699999024, 3.762874877769, 3.850275323147, HgH + 7 3.922124726430, 3.991625127769, 4.049450070710, 4.108124959821, HgH + 8 4.153974898045, 4.199474895196, 4.272350075269, 4.324874824327, HgH + 9 4.378299757766, 4.425325128099, 4.550450125148, 4.603199839147, HgH + A 4.660524971077, 4.734649704110, 4.809700349688, 4.974750334091, HgH + B 5.095075259009, 5.225675268511, 5.349550290270, 5.477399983271, HgH + C 5.683650133627, 5.846025103985, 5.941399876756, 6.000000000000, HgH + D 11*0.0D+00/ HgH + DATA K_HgH/ 070820 + 1 -6.36962503D-06, 1.12923501D-01, 2.84351871D-01, 7.04782766D-01, HgH + 2 1.67134651D+00, 2.60065645D+00, 3.56498720D+00, 4.44762527D+00, HgH + 3 5.19833625D+00, 5.81792131D+00, 6.34594176D+00, 6.77727425D+00, HgH + 4 7.17999027D+00, 7.50706419D+00, 7.79714005D+00, 8.05708336D+00, HgH + 5 8.49369949D+00, 8.73063301D+00, 8.94580786D+00, 9.05178542D+00, HgH + 6 9.13702503D+00, 9.23389134D+00, 9.28069898D+00, 9.32086753D+00, HgH + 7 9.35430534D+00, 9.39230051D+00, 9.43723820D+00, 9.51325569D+00, HgH + 8 9.61094154D+00, 9.75211206D+00, 1.00660722D+01, 1.03412893D+01, HgH + 9 1.06509503D+01, 1.09444691D+01, 1.17757989D+01, 1.21198506D+01, HgH + A 1.24741722D+01, 1.28950494D+01, 1.32771674D+01, 1.39799282D+01, HgH + B 1.43973770D+01, 1.47841321D+01, 1.51034676D+01, 1.53973629D+01, HgH + C 1.58183032D+01, 1.61185626D+01, 1.62861558D+01, 1.63866332D+01, HgH + D 11*0.0D+00/ HgH + DATA TK_TlH/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TlH + 2 1.053349778886, 1.136874917274, 1.236325150700, 1.348324877791, TlH + 3 1.425625076309, 1.503550090594, 1.654900200188, 1.822450249626, TlH + 4 1.991474808090, 2.102549955052, 2.216799847684, 2.432649910513, TlH + 5 2.637374828796, 2.811375194625, 2.993900078389, 3.196349990389, TlH + 6 3.380625006312, 3.471849942245, 3.554725253860, 3.660674997280, TlH + 7 3.738550001553, 3.799400061094, 3.854874574287, 3.979399652979, TlH + 8 4.044900050496, 4.106549866136, 4.173399849254, 4.237475189996, TlH + 9 4.292074594450, 4.342299778395, 4.380475042522, 4.421274853173, TlH + A 4.473450045890, 4.559950400272, 4.620700024531, 4.686975100956, TlH + B 4.765350280616, 4.845150238250, 5.013099936746, 5.123925181073, TlH + C 5.246650232666, 5.365699918425, 5.489574837018, 5.690749737950, TlH + D 5.844925257243, 5.941224839807, 6.000000000000, 8*0.0D+00/ TlH + DATA K_TlH/ 070820 + 1 -1.35038148D-05, 5.22402514D-02, 1.30745412D-01, 3.29499122D-01, TlH + 2 8.14501676D-01, 1.92278088D+00, 3.02048488D+00, 4.02624902D+00, TlH + 3 4.60645239D+00, 5.11473017D+00, 5.92767181D+00, 6.62871457D+00, TlH + 4 7.19008744D+00, 7.50261185D+00, 7.78968126D+00, 8.26329399D+00, TlH + 5 8.65247964D+00, 8.94213640D+00, 9.20147602D+00, 9.43470456D+00, TlH + 6 9.60561870D+00, 9.68005929D+00, 9.74034918D+00, 9.79274570D+00, TlH + 7 9.79667940D+00, 9.77407334D+00, 9.73856268D+00, 9.66773425D+00, TlH + 8 9.67698581D+00, 9.73119167D+00, 9.83506363D+00, 9.96739175D+00, TlH + 9 1.01016469D+01, 1.02460329D+01, 1.03728108D+01, 1.05265807D+01, TlH + A 1.07486532D+01, 1.11539295D+01, 1.14417480D+01, 1.17421831D+01, TlH + B 1.20705861D+01, 1.23732512D+01, 1.29182933D+01, 1.32238169D+01, TlH + C 1.35250884D+01, 1.37891200D+01, 1.40417781D+01, 1.44181663D+01, TlH + D 1.46870829D+01, 1.48490560D+01, 1.49461422D+01, 8*0.0D+00/ TlH + DATA TK_PbH/ 070820 + 1 1.000000000000, 1.007525191828, 1.019149961436, 1.048950152760, PbH + 2 1.125450017003, 1.216400177197, 1.320375170031, 1.457899985198, PbH + 3 1.590400174370, 1.731375054793, 1.879925128927, 2.033450109507, PbH + 4 2.198000132420, 2.350425315967, 2.500874845315, 2.696975122077, PbH + 5 2.908925013800, 3.048174798437, 3.183925194620, 3.308550100427, PbH + 6 3.484699709001, 3.596699980227, 3.679900275454, 3.760000224180, PbH + 7 3.831650279674, 3.904074887797, 3.977624950805, 4.048899951366, PbH + 8 4.095300202661, 4.138074930161, 4.247650418129, 4.355549666780, PbH + 9 4.403549980187, 4.449899817814, 4.522300051427, 4.582450438025, PbH + A 4.633599919315, 4.687799961960, 4.760775091970, 4.834600114955, PbH + B 5.002949680367, 5.113924951816, 5.237575172608, 5.357099981720, PbH + C 5.481024749041, 5.685500342775, 5.842924811023, 5.940424670899, PbH + D 6.000000000000, 10*0.0D+00/ PbH + DATA K_PbH/ 070820 + 1 8.13299596D-06, 1.04314262D-01, 2.62376619D-01, 6.51154763D-01, PbH + 2 1.54991646D+00, 2.45749376D+00, 3.31988742D+00, 4.23648585D+00, PbH + 3 4.93740117D+00, 5.53945274D+00, 6.05752737D+00, 6.50344201D+00, PbH + 4 6.91057453D+00, 7.24204427D+00, 7.53866609D+00, 7.88962226D+00, PbH + 5 8.22195709D+00, 8.40935786D+00, 8.56775457D+00, 8.69625412D+00, PbH + 6 8.87339262D+00, 8.99882230D+00, 9.09816188D+00, 9.19419635D+00, PbH + 7 9.27860583D+00, 9.36472530D+00, 9.46026371D+00, 9.57216477D+00, PbH + 8 9.66136582D+00, 9.75774879D+00, 1.00704863D+01, 1.04776999D+01, PbH + 9 1.06986360D+01, 1.09362319D+01, 1.13406137D+01, 1.16858828D+01, PbH + A 1.19725984D+01, 1.22622941D+01, 1.26240709D+01, 1.29559626D+01, PbH + B 1.35984825D+01, 1.39517845D+01, 1.42961875D+01, 1.45913260D+01, PbH + C 1.48677734D+01, 1.52771690D+01, 1.55650870D+01, 1.57351350D+01, PbH + D 1.58366091D+01, 10*0.0D+00/ PbH + DATA TK_BiH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, BiH + 2 1.051099992691, 1.131075142354, 1.226399924158, 1.334500036967, BiH + 3 1.408849817686, 1.483550109866, 1.627225061109, 1.779950218162, BiH + 4 1.937725018193, 2.092549751849, 2.263850091266, 2.426299988591, BiH + 5 2.584000207855, 2.736925057312, 2.933025007028, 3.305875157491, BiH + 6 3.412350340505, 3.526474934360, 3.648224901676, 3.763349979194, BiH + 7 3.855949753560, 3.948650032440, 4.043549755696, 4.142874993123, BiH + 8 4.234299776466, 4.330450023746, 4.366150014195, 4.404499812679, BiH + 9 4.461724758531, 4.526049852332, 4.584350128969, 4.666499706719, BiH + A 4.751499756483, 4.820274746507, 4.888775081494, 5.042424569612, BiH + B 5.147500049530, 5.257249747698, 5.379625042843, 5.492800257753, BiH + C 5.645175421530, 5.814524667844, 5.926100003368, 5.971250052826, BiH + D 6.000000000000, 10*0.0D+00/ BiH + DATA K_BiH/ 070820 + 1 -1.34263737D-05, 4.95846712D-02, 1.22979351D-01, 3.09413355D-01, BiH + 2 7.65757017D-01, 1.81374304D+00, 2.86105362D+00, 3.83491569D+00, BiH + 3 4.39828028D+00, 4.89268802D+00, 5.68196671D+00, 6.34481435D+00, BiH + 4 6.89492911D+00, 7.34165413D+00, 7.76168053D+00, 8.11031123D+00, BiH + 5 8.41596703D+00, 8.68667971D+00, 8.99428271D+00, 9.42663266D+00, BiH + 6 9.50654261D+00, 9.57035886D+00, 9.61760710D+00, 9.65031565D+00, BiH + 7 9.67717498D+00, 9.71527475D+00, 9.77871653D+00, 9.88837358D+00, BiH + 8 1.00463669D+01, 1.02989952D+01, 1.04234159D+01, 1.05784083D+01, BiH + 9 1.08485395D+01, 1.11920063D+01, 1.15179278D+01, 1.19687712D+01, BiH + A 1.24024495D+01, 1.27229252D+01, 1.30151029D+01, 1.35830587D+01, BiH + B 1.39137172D+01, 1.42200255D+01, 1.45246824D+01, 1.47797063D+01, BiH + C 1.50928495D+01, 1.54116860D+01, 1.56097748D+01, 1.56878461D+01, BiH + D 1.57370175D+01, 10*0.0D+00/ BiH + DATA TK_HeHp/ 070820 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeH+ + 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeH+ + 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeH+ + 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeH+ + 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeH+ + 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeH+ + 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeH+ + 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeH+ + 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeH+ + A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeH+ + B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeH+ + C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeH+ + D 6.000000000000, 10*0.0D+00/ HeH+ + DATA K_HeHp/ 070820 + 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeH+ + 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeH+ + 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeH+ + 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeH+ + 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeH+ + 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeH+ + 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeH+ + 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeH+ + 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeH+ + A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeH+ + B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeH+ + C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeH+ + D 1.44405103D+01, 10*0.0D+00/ HeH+ + DATA TK_BeHp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeH+ + 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeH+ + 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeH+ + 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeH+ + 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeH+ + 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeH+ + 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeH+ + 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeH+ + 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeH+ + A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeH+ + B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeH+ + C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeH+ + D 11*0.0D+00/ BeH+ + DATA K_BeHp/ 070820 + 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeH+ + 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeH+ + 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeH+ + 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeH+ + 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeH+ + 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeH+ + 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeH+ + 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeH+ + 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeH+ + A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeH+ + B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeH+ + C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeH+ + D 11*0.0D+00/ BeH+ + DATA TK_CHp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CH+ + 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CH+ + 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CH+ + 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CH+ + 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CH+ + 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CH+ + 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CH+ + 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CH+ + 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CH+ + A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CH+ + B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CH+ + C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CH+ + D 5.975800244732, 6.000000000000, 9*0.0D+00/ CH+ + DATA K_CHp/ 070820 + 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CH+ + 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CH+ + 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CH+ + 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CH+ + 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CH+ + 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CH+ + 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CH+ + 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CH+ + 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CH+ + A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CH+ + B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CH+ + C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CH+ + D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CH+ + DATA TK_NHp/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NH+ + 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NH+ + 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NH+ + 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NH+ + 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NH+ + 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NH+ + 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NH+ + 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NH+ + 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NH+ + A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NH+ + B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NH+ + C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NH+ + D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NH+ + DATA K_NHp/ 070820 + 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NH+ + 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NH+ + 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NH+ + 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NH+ + 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NH+ + 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NH+ + 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NH+ + 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NH+ + 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NH+ + A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NH+ + B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NH+ + C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NH+ + D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NH+ + DATA TK_OHp/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OH+ + 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OH+ + 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OH+ + 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OH+ + 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OH+ + 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OH+ + 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OH+ + 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OH+ + 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OH+ + A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OH+ + B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OH+ + C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OH+ + D 6.000000000000, 10*0.0D+00/ OH+ + DATA K_OHp/ 070820 + 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OH+ + 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OH+ + 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OH+ + 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OH+ + 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OH+ + 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OH+ + 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OH+ + 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OH+ + 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OH+ + A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OH+ + B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OH+ + C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OH+ + D 1.67412975D+01, 10*0.0D+00/ OH+ + DATA TK_HFp/ 070820 + 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HF+ + 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HF+ + 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HF+ + 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HF+ + 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HF+ + 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HF+ + 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HF+ + 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HF+ + 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HF+ + A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HF+ + B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HF+ + DATA K_HFp/ 070820 + 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HF+ + 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HF+ + 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HF+ + 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HF+ + 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HF+ + 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HF+ + 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HF+ + 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HF+ + 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HF+ + A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HF+ + B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HF+ + DATA TK_NeHp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeH+ + 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeH+ + 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeH+ + 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeH+ + 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeH+ + 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeH+ + 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeH+ + 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeH+ + 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeH+ + A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeH+ + B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeH+ + C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeH+ + D 6.000000000000, 10*0.0D+00/ NeH+ + DATA K_NeHp/ 070820 + 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeH+ + 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeH+ + 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeH+ + 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeH+ + 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeH+ + 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeH+ + 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeH+ + 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeH+ + 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeH+ + A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeH+ + B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeH+ + C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeH+ + D 1.57753715D+01, 10*0.0D+00/ NeH+ + DATA TK_MgHp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgH+ + 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgH+ + 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgH+ + 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgH+ + 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgH+ + 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgH+ + 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgH+ + 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgH+ + 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgH+ + A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgH+ + B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgH+ + C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgH+ + D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgH+ + DATA K_MgHp/ 070820 + 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgH+ + 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgH+ + 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgH+ + 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgH+ + 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgH+ + 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgH+ + 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgH+ + 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgH+ + 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgH+ + A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgH+ + B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgH+ + C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgH+ + D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgH+ + DATA TK_AlHp/ 070820 + 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlH+ + 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlH+ + 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlH+ + 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlH+ + 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlH+ + 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlH+ + 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlH+ + 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlH+ + 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlH+ + A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlH+ + B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlH+ + C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlH+ + DATA K_AlHp/ 070820 + 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlH+ + 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlH+ + 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlH+ + 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlH+ + 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlH+ + 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlH+ + 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlH+ + 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlH+ + 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlH+ + A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlH+ + B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlH+ + C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlH+ + DATA TK_SiHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiH+ + 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiH+ + 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiH+ + 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiH+ + 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiH+ + 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiH+ + 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiH+ + 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiH+ + 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiH+ + A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiH+ + B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiH+ + C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiH+ + D 11*0.0D+00/ SiH+ + DATA K_SiHp/ 070820 + 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiH+ + 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiH+ + 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiH+ + 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiH+ + 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiH+ + 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiH+ + 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiH+ + 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiH+ + 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiH+ + A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiH+ + B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiH+ + C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiH+ + D 11*0.0D+00/ SiH+ + DATA TK_PHp/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PH+ + 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PH+ + 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PH+ + 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PH+ + 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PH+ + 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PH+ + 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PH+ + 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PH+ + 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PH+ + A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PH+ + B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PH+ + C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PH+ + D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PH+ + E 6.000000000000, 6*0.0D+00/ PH+ + DATA K_PHp/ 070820 + 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PH+ + 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PH+ + 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PH+ + 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PH+ + 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PH+ + 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PH+ + 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PH+ + 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PH+ + 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PH+ + A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PH+ + B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PH+ + C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PH+ + D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PH+ + E 1.59553023D+01, 6*0.0D+00/ PH+ + DATA TK_SHp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SH+ + 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SH+ + 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SH+ + 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SH+ + 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SH+ + 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SH+ + 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SH+ + 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SH+ + 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SH+ + A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SH+ + B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SH+ + C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SH+ + D 5.946249960115, 6.000000000000, 9*0.0D+00/ SH+ + DATA K_SHp/ 070820 + 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SH+ + 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SH+ + 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SH+ + 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SH+ + 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SH+ + 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SH+ + 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SH+ + 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SH+ + 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SH+ + A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SH+ + B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SH+ + C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SH+ + D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SH+ + DATA TK_HClp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HCl+ + 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HCl+ + 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HCl+ + 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HCl+ + 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HCl+ + 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HCl+ + 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HCl+ + 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HCl+ + 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HCl+ + A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HCl+ + B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HCl+ + C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HCl+ + DATA K_HClp/ 070820 + 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HCl+ + 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HCl+ + 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HCl+ + 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HCl+ + 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HCl+ + 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HCl+ + 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HCl+ + 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HCl+ + 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HCl+ + A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HCl+ + B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HCl+ + C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HCl+ + DATA TK_ZnHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnH+ + 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnH+ + 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnH+ + 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnH+ + 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnH+ + 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnH+ + 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnH+ + 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnH+ + 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnH+ + A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnH+ + B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnH+ + C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnH+ + D 6.000000000000, 10*0.0D+00/ ZnH+ + DATA K_ZnHp/ 070820 + 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnH+ + 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnH+ + 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnH+ + 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnH+ + 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnH+ + 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnH+ + 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnH+ + 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnH+ + 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnH+ + A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnH+ + B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnH+ + C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnH+ + D 1.65183002D+01, 10*0.0D+00/ ZnH+ + DATA TK_HBrp/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBr+ + 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBr+ + 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBr+ + 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBr+ + 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBr+ + 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBr+ + 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBr+ + 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBr+ + 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBr+ + A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBr+ + B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBr+ + C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBr+ + DATA K_HBrp/ 070820 + 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBr+ + 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBr+ + 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBr+ + 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBr+ + 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBr+ + 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBr+ + 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBr+ + 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBr+ + 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBr+ + A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBr+ + B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBr+ + C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBr+ + DATA TK_CdHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdH+ + 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdH+ + 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdH+ + 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdH+ + 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdH+ + 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdH+ + 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdH+ + 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdH+ + 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdH+ + A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdH+ + B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdH+ + C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdH+ + D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdH+ + DATA K_CdHp/ 070820 + 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdH+ + 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdH+ + 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdH+ + 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdH+ + 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdH+ + 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdH+ + 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdH+ + 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdH+ + 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdH+ + A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdH+ + B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdH+ + C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdH+ + D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdH+ + DATA TK_HgHp/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgH+ + 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgH+ + 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgH+ + 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgH+ + 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgH+ + 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgH+ + 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgH+ + 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgH+ + 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgH+ + A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgH+ + B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgH+ + C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgH+ + D 6.000000000000, 10*0.0D+00/ HgH+ + DATA K_HgHp/ 070820 + 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgH+ + 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgH+ + 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgH+ + 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgH+ + 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgH+ + 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgH+ + 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgH+ + 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgH+ + 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgH+ + A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgH+ + B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgH+ + C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgH+ + D 1.68488180D+01, 10*0.0D+00/ HgH+ + DATA TK_CHm/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, CH- + 2 1.055799842731, 1.143074936755, 1.248149954484, 1.365124785692, CH- + 3 1.444150157943, 1.523775070026, 1.598399855427, 1.678224783930, CH- + 4 1.842300193841, 2.009450113790, 2.160274917637, 2.319674761953, CH- + 5 2.483549895004, 2.650199658706, 2.756324887957, 2.863949944739, CH- + 6 3.150574732362, 3.258274857725, 3.361149890685, 3.614749823450, CH- + 7 3.768525141461, 3.864149925082, 3.961674749678, 4.058024989602, CH- + 8 4.133674955969, 4.212374641702, 4.270625349723, 4.325349878536, CH- + 9 4.363325042589, 4.401274893545, 4.443949859341, 4.480549673380, CH- + A 4.570899877677, 4.640125316837, 4.710349992048, 4.796799774901, CH- + B 4.885025214138, 5.056050129414, 5.257524711850, 5.373425274002, CH- + C 5.491275042500, 5.610924859666, 5.738075104137, 5.906049958885, CH- + D 6.000000000000, 10*0.0D+00/ CH- + DATA K_CHm/ 070820 + 1 4.09946838D-05, 5.63569027D-02, 1.41943139D-01, 3.57354411D-01, CH- + 2 8.82546068D-01, 2.07494809D+00, 3.25617312D+00, 4.31232751D+00, CH- + 3 4.90396146D+00, 5.42011669D+00, 5.84309994D+00, 6.24126755D+00, CH- + 4 6.92127878D+00, 7.47374228D+00, 7.88841920D+00, 8.26677257D+00, CH- + 5 8.61105379D+00, 8.92907501D+00, 9.11918112D+00, 9.30352962D+00, CH- + 6 9.74636427D+00, 9.88916009D+00, 1.00115532D+01, 1.02662905D+01, CH- + 7 1.04018406D+01, 1.04789567D+01, 1.05519038D+01, 1.06220305D+01, CH- + 8 1.06798370D+01, 1.07488069D+01, 1.08135182D+01, 1.08953438D+01, CH- + 9 1.09702642D+01, 1.10635548D+01, 1.11913417D+01, 1.13180169D+01, CH- + A 1.16713205D+01, 1.19510828D+01, 1.22229108D+01, 1.25302512D+01, CH- + B 1.28101405D+01, 1.32656357D+01, 1.36932608D+01, 1.39052993D+01, CH- + C 1.41055961D+01, 1.42989725D+01, 1.44978547D+01, 1.47549079D+01, CH- + D 1.48971602D+01, 10*0.0D+00/ CH- + DATA TK_OHm/ 070820 + 1 1.000000000000, 1.003600071372, 1.009250206887, 1.023675058832, OH- + 2 1.060474963231, 1.155550110386, 1.266849927409, 1.394449961029, OH- + 3 1.481425056023, 1.570500180641, 1.658074788311, 1.752000051346, OH- + 4 1.840025148866, 1.935174954292, 2.028325018801, 2.123150304647, OH- + 5 2.265275300883, 2.405499829365, 2.579724972697, 2.753974901631, OH- + 6 2.882449705724, 2.999500085037, 3.258574920804, 3.380525022018, OH- + 7 3.491400071414, 3.683800165652, 3.834625107800, 3.943999867877, OH- + 8 4.040449891647, 4.136824923679, 4.222924929966, 4.308850163898, OH- + 9 4.342174797783, 4.378624827429, 4.415599869511, 4.450674946895, OH- + A 4.519425347456, 4.581550251780, 4.649474706560, 4.716599878528, OH- + B 4.792499538307, 4.870800075345, 5.023449873879, 5.130799984941, OH- + C 5.246225141622, 5.366375058873, 5.483749865661, 5.653674943662, OH- + D 5.810500346723, 5.929350162349, 6.000000000000, 8*0.0D+00/ OH- + DATA K_OHm/ 070820 + 1 8.64210911D-05, 6.47502944D-02, 1.65279810D-01, 4.16764648D-01, OH- + 2 1.02595680D+00, 2.40490873D+00, 3.71661719D+00, 4.90380889D+00, OH- + 3 5.56184290D+00, 6.13596960D+00, 6.62067875D+00, 7.06996605D+00, OH- + 4 7.43805032D+00, 7.79040261D+00, 8.09914999D+00, 8.38428775D+00, OH- + 5 8.76849128D+00, 9.10786443D+00, 9.48750623D+00, 9.83190007D+00, OH- + 6 1.00683842D+01, 1.02724951D+01, 1.06797484D+01, 1.08446485D+01, OH- + 7 1.09773801D+01, 1.11666345D+01, 1.12713868D+01, 1.13132475D+01, OH- + 8 1.13235372D+01, 1.13165798D+01, 1.13106212D+01, 1.13316101D+01, OH- + 9 1.13559356D+01, 1.13976879D+01, 1.14582918D+01, 1.15326705D+01, OH- + A 1.17164508D+01, 1.19061685D+01, 1.21168881D+01, 1.23151866D+01, OH- + B 1.25203548D+01, 1.27091004D+01, 1.30169874D+01, 1.31963895D+01, OH- + C 1.33667014D+01, 1.35294549D+01, 1.36820701D+01, 1.39017104D+01, OH- + D 1.41084887D+01, 1.42689698D+01, 1.43659153D+01, 8*0.0D+00/ OH- + DATA TK_SiHm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, SiH- + 2 1.055624837138, 1.142649926103, 1.247674937454, 1.365574794308, SiH- + 3 1.445550193506, 1.525600112620, 1.678074779395, 1.842750159030, SiH- + 4 2.010325174034, 2.133824983501, 2.263149936209, 2.393225080041, SiH- + 5 2.541499711022, 2.664949970742, 2.785249900548, 3.014100139850, SiH- + 6 3.170649969216, 3.306025131588, 3.438449846739, 3.559525307054, SiH- + 7 3.647749976582, 3.724600295832, 3.855549669794, 3.955800105152, SiH- + 8 4.056974969644, 4.134025030663, 4.213224781050, 4.270925301992, SiH- + 9 4.324699852805, 4.362900114764, 4.400999832532, 4.443549926183, SiH- + A 4.480074571988, 4.569599753629, 4.637674851007, 4.706925329481, SiH- + B 4.791249754741, 4.876624725092, 5.047049730273, 5.146250255337, SiH- + C 5.250424919457, 5.371150128811, 5.478074865425, 5.672024733643, SiH- + D 5.892925016559, 6.000000000000, 9*0.0D+00/ SiH- + DATA K_SiHm/ 070820 + 1 -4.56267032D-05, 5.38691936D-02, 1.36407647D-01, 3.43701647D-01, SiH- + 2 8.47980789D-01, 1.99379552D+00, 3.13362098D+00, 4.16368355D+00, SiH- + 3 4.74359925D+00, 5.24652260D+00, 6.03515003D+00, 6.70214138D+00, SiH- + 4 7.24498575D+00, 7.58336814D+00, 7.89715674D+00, 8.18152474D+00, SiH- + 5 8.47753075D+00, 8.70644500D+00, 8.91607228D+00, 9.27396538D+00, SiH- + 6 9.48121937D+00, 9.63542539D+00, 9.77170742D+00, 9.89311383D+00, SiH- + 7 9.98179232D+00, 1.00576265D+01, 1.01777093D+01, 1.02601160D+01, SiH- + 8 1.03390269D+01, 1.04008288D+01, 1.04724821D+01, 1.05377372D+01, SiH- + 9 1.06185402D+01, 1.06937508D+01, 1.07870900D+01, 1.09138740D+01, SiH- + A 1.10394892D+01, 1.13866601D+01, 1.16589926D+01, 1.19240236D+01, SiH- + B 1.22202320D+01, 1.24882404D+01, 1.29394478D+01, 1.31624247D+01, SiH- + C 1.33745045D+01, 1.36001668D+01, 1.37875978D+01, 1.41090428D+01, SiH- + D 1.44588116D+01, 1.46248862D+01, 9*0.0D+00/ SiH- + DATA TK_HSm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008500200339, 1.021725005086, HS- + 2 1.055549834740, 1.142349919610, 1.247649936558, 1.365549793829, HS- + 3 1.445475191637, 1.525175102625, 1.675600092890, 1.839675138836, HS- + 4 2.010175199691, 2.162725353401, 2.325274875819, 2.464575055851, HS- + 5 2.612425184659, 2.739799807058, 2.855999753650, 3.128574810489, HS- + 6 3.281600084419, 3.448325078256, 3.572400207129, 3.763099925812, HS- + 7 3.829000091176, 3.901374908766, 4.003299740565, 4.107099978755, HS- + 8 4.192150028993, 4.236700023168, 4.275249678216, 4.361049875245, HS- + 9 4.402125082128, 4.442875038980, 4.522649991633, 4.593324916262, HS- + A 4.673199814216, 4.751899690941, 4.829999945548, 4.908725052710, HS- + B 5.096425028882, 5.285725001887, 5.511549948211, 5.821950101956, HS- + C 5.929150120175, 6.000000000000, 13*0.0D+00/ HS- + DATA K_HSm/ 070820 + 1 -2.73814678D-05, 5.84219358D-02, 1.47465745D-01, 3.71733845D-01, HS- + 2 9.17704637D-01, 2.15452660D+00, 3.38809163D+00, 4.49606688D+00, HS- + 3 5.11751702D+00, 5.65313036D+00, 6.48325990D+00, 7.18871774D+00, HS- + 4 7.76947284D+00, 8.19984458D+00, 8.59810434D+00, 8.90800985D+00, HS- + 5 9.21631358D+00, 9.46857979D+00, 9.68805727D+00, 1.01508131D+01, HS- + 6 1.03688413D+01, 1.05678570D+01, 1.06899106D+01, 1.08317783D+01, HS- + 7 1.08660221D+01, 1.08942719D+01, 1.09204774D+01, 1.09412473D+01, HS- + 8 1.09665700D+01, 1.09886970D+01, 1.10167627D+01, 1.11290736D+01, HS- + 9 1.12166714D+01, 1.13277556D+01, 1.16021822D+01, 1.18788343D+01, HS- + A 1.21950594D+01, 1.24919126D+01, 1.27654138D+01, 1.30190572D+01, HS- + B 1.35451009D+01, 1.39897137D+01, 1.44465276D+01, 1.49990484D+01, HS- + C 1.51778350D+01, 1.52937414D+01, 13*0.0D+00/ HS- + DATA TK_CN/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021875007743, CN + 2 1.055899845927, 1.143149938635, 1.245849897074, 1.368849858007, CN + 3 1.521825020413, 1.686774967158, 1.852624942033, 2.023549852216, CN + 4 2.175700064895, 2.335724911799, 2.488600001503, 2.638975121680, CN + 5 2.820574818290, 3.054100111429, 3.412175302473, 3.516850028930, CN + 6 3.629700056093, 3.785825021348, 3.908650073603, 4.018975255073, CN + 7 4.091049980763, 4.164475049958, 4.238275070606, 4.286100076093, CN + 8 4.334125195789, 4.379900100721, 4.425400115772, 4.468074867296, CN + 9 4.508975014847, 4.581850313862, 4.664650015928, 4.748500250212, CN + A 4.821324981472, 4.894725408563, 5.056750005252, 5.166799660560, CN + B 5.288175270876, 5.399349726143, 5.513975127665, 5.704749971308, CN + C 5.855924727616, 5.945174730311, 6.000000000000, 12*0.0D+00/ CN + DATA K_CN/ 070820 + 1 -4.35168054D-05, 6.09513054D-02, 1.53690779D-01, 3.88212218D-01, CN + 2 9.60261826D-01, 2.26807906D+00, 3.55886330D+00, 4.82212134D+00, CN + 3 6.06082554D+00, 7.08712459D+00, 7.88393348D+00, 8.53015682D+00, CN + 4 8.99987466D+00, 9.41852602D+00, 9.76729481D+00, 1.00754552D+01, CN + 5 1.04118250D+01, 1.07879532D+01, 1.12275724D+01, 1.13243052D+01, CN + 6 1.14133561D+01, 1.15183402D+01, 1.15978984D+01, 1.16727664D+01, CN + 7 1.17221783D+01, 1.17737705D+01, 1.18385031D+01, 1.19005001D+01, CN + 8 1.19911136D+01, 1.21120316D+01, 1.22681797D+01, 1.24437960D+01, CN + 9 1.26319212D+01, 1.29917419D+01, 1.34019152D+01, 1.37913082D+01, CN + A 1.41002227D+01, 1.43834197D+01, 1.49198159D+01, 1.52277206D+01, CN + B 1.55277658D+01, 1.57749572D+01, 1.60091189D+01, 1.63659597D+01, CN + C 1.66289576D+01, 1.67786103D+01, 1.68689447D+01, 12*0.0D+00/ CN + DATA TK_CO/ 070820 + 1 1.000000000000, 1.003550070088, 1.009100205577, 1.023250044358, CO + 2 1.059424939712, 1.152300153203, 1.262399835279, 1.391099887759, CO + 3 1.471849829556, 1.553424793174, 1.643324950437, 1.739149921332, CO + 4 1.821450226305, 1.910924864206, 1.995349902342, 2.081675287107, CO + 5 2.234524755494, 2.399574678606, 2.547349694821, 2.695024688502, CO + 6 2.850625275378, 3.068000034933, 3.254775055600, 3.438849779305, CO + 7 3.626249776434, 3.777450158095, 3.904299851009, 4.017149997292, CO + 8 4.101275176415, 4.139400213619, 4.177549789733, 4.214174991246, CO + 9 4.248125337669, 4.323100113172, 4.357625039296, 4.393225081612, CO + A 4.430650197645, 4.464850133114, 4.542349552895, 4.611424972483, CO + B 4.689349701389, 4.762349823286, 4.845450186189, 4.930225283852, CO + C 5.099225207454, 5.295524997221, 5.529124875607, 5.822400193443, CO + D 5.929525199251, 6.000000000000, 9*0.0D+00/ CO + DATA K_CO/ 070820 + 1 -1.38074308D-04, 6.76218783D-02, 1.72601233D-01, 4.35110677D-01, CO + 2 1.07407600D+00, 2.52441013D+00, 3.94646388D+00, 5.28640833D+00, CO + 3 5.98500861D+00, 6.59943003D+00, 7.18700295D+00, 7.72772476D+00, CO + 4 8.13447214D+00, 8.52768787D+00, 8.86054301D+00, 9.16953624D+00, CO + 5 9.65448086D+00, 1.01081854D+01, 1.04666739D+01, 1.07892938D+01, CO + 6 1.10962667D+01, 1.14689322D+01, 1.17344043D+01, 1.19503007D+01, CO + 7 1.21360086D+01, 1.22731910D+01, 1.23852918D+01, 1.24796158D+01, CO + 8 1.25370480D+01, 1.25562014D+01, 1.25704226D+01, 1.25805290D+01, CO + 9 1.25893592D+01, 1.26283911D+01, 1.26674117D+01, 1.27285776D+01, CO + A 1.28185310D+01, 1.29232630D+01, 1.32224737D+01, 1.35268501D+01, CO + B 1.38733311D+01, 1.41813481D+01, 1.45036421D+01, 1.48003569D+01, CO + C 1.53074653D+01, 1.57905349D+01, 1.62711375D+01, 1.67944189D+01, CO + D 1.69729490D+01, 1.70880208D+01, 9*0.0D+00/ CO + DATA TK_CF/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CF + 2 1.054549806722, 1.139674868302, 1.239574824259, 1.358950119179, CF + 3 1.504950123316, 1.662724925522, 1.825974837580, 1.994799890332, CF + 4 2.115574878811, 2.246450186644, 2.356374833867, 2.472349892170, CF + 5 2.621550209726, 2.788775177398, 2.994949903668, 3.230999744816, CF + 6 3.435125386655, 3.556675028204, 3.685950270555, 3.801299968950, CF + 7 3.941875002736, 4.028674956564, 4.118000206347, 4.202150267890, CF + 8 4.285274901674, 4.336649766979, 4.390850211121, 4.442100016587, CF + 9 4.493850076445, 4.549300055093, 4.603149847643, 4.654699783251, CF + A 4.726400146954, 4.803900075374, 4.873250308652, 4.940399660316, CF + B 5.106574874670, 5.282125176081, 5.503874873582, 5.655449820273, CF + C 5.825874990256, 5.930350242459, 5.972874918654, 6.000000000000, CF + D 11*0.0D+00/ CF + DATA K_CF/ 070820 + 1 -3.56314295D-05, 5.69683130D-02, 1.43492115D-01, 3.62373681D-01, CF + 2 8.97167689D-01, 2.12436640D+00, 3.33951490D+00, 4.53523031D+00, CF + 3 5.70133115D+00, 6.68311620D+00, 7.47463147D+00, 8.12133596D+00, CF + 4 8.50741383D+00, 8.87498483D+00, 9.15418217D+00, 9.42691145D+00, CF + 5 9.74987645D+00, 1.00738468D+01, 1.04119048D+01, 1.07163861D+01, CF + 6 1.09203685D+01, 1.10225198D+01, 1.11197317D+01, 1.11972509D+01, CF + 7 1.12762068D+01, 1.13137074D+01, 1.13450201D+01, 1.13799755D+01, CF + 8 1.14483206D+01, 1.15248921D+01, 1.16460510D+01, 1.18056766D+01, CF + 9 1.20148281D+01, 1.22884848D+01, 1.25889778D+01, 1.28907679D+01, CF + A 1.33068144D+01, 1.37295088D+01, 1.40760325D+01, 1.43824984D+01, CF + B 1.50320405D+01, 1.55858172D+01, 1.61524388D+01, 1.64826070D+01, CF + C 1.68173759D+01, 1.70089759D+01, 1.70846717D+01, 1.71323538D+01, CF + D 11*0.0D+00/ CF + DATA TK_SiC/ 070820 + 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022300015272, SiC + 2 1.056999881087, 1.146525019356, 1.245974899658, 1.367299827334, SiC + 3 1.468325061822, 1.571525195335, 1.680424845788, 1.795725086985, SiC + 4 1.971799843426, 2.155399834195, 2.414774994770, 2.719325137006, SiC + 5 3.042274602361, 3.165099931982, 3.288625192882, 3.471824946428, SiC + 6 3.762349823286, 3.851200167212, 3.940974810667, 4.021225269507, SiC + 7 4.099200220537, 4.143200063774, 4.189724631235, 4.240074808850, SiC + 8 4.294399937623, 4.367250259122, 4.455174962801, 4.525174669722, SiC + 9 4.603424800917, 4.687824957757, 4.773624837561, 4.949224941294, SiC + A 5.069749734183, 5.201900231515, 5.334825073299, 5.469550161383, SiC + B 5.680075300316, 5.843474933734, 5.940449676178, 6.000000000000, SiC + C 15*0.0D+00/ SiC + DATA K_SiC/ 070820 + 1 -6.48840532D-05, 5.45598438D-02, 1.38381468D-01, 3.49253900D-01, SiC + 2 8.64323849D-01, 2.04989983D+00, 3.16252162D+00, 4.29074769D+00, SiC + 3 5.08214055D+00, 5.78471888D+00, 6.43521566D+00, 7.04240091D+00, SiC + 4 7.84184041D+00, 8.54571035D+00, 9.35773807D+00, 1.00815056D+01, SiC + 5 1.06179141D+01, 1.07716362D+01, 1.09031207D+01, 1.10606365D+01, SiC + 6 1.12546644D+01, 1.13120280D+01, 1.13757017D+01, 1.14489492D+01, SiC + 7 1.15603586D+01, 1.16545681D+01, 1.17863961D+01, 1.19682972D+01, SiC + 8 1.22067182D+01, 1.25811646D+01, 1.30807252D+01, 1.34821707D+01, SiC + 9 1.39079194D+01, 1.43257311D+01, 1.47036490D+01, 1.53486427D+01, SiC + A 1.57134774D+01, 1.60610784D+01, 1.63700372D+01, 1.66530034D+01, SiC + B 1.70534723D+01, 1.73408375D+01, 1.75047499D+01, 1.76035090D+01, SiC + C 15*0.0D+00/ SiC + DATA TK_CP/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CP + 2 1.054324801503, 1.139074852631, 1.238549999247, 1.358000102668, CP + 3 1.505725135606, 1.666349990798, 1.830274922098, 1.997449944304, CP + 4 2.143075055596, 2.290624844580, 2.440674725327, 2.570574823885, CP + 5 2.818075027792, 3.057599902073, 3.191549901333, 3.324574868249, CP + 6 3.405324811382, 3.487125096160, 3.676874861443, 3.753174721627, CP + 7 3.834025207667, 3.920974929225, 4.007449703389, 4.083350315283, CP + 8 4.157650244123, 4.205199968620, 4.252999681884, 4.299150016072, CP + 9 4.344550177258, 4.388800092113, 4.431725013534, 4.505225070948, CP + A 4.588474825880, 4.672824732407, 4.750549912146, 4.826300068117, CP + B 5.018175061519, 5.214400012461, 5.470125230993, 5.635150210880, CP + C 5.818549951480, 5.927074842403, 5.971649984224, 6.000000000000, CP + D 11*0.0D+00/ CP + DATA K_CP/ 070820 + 1 1.06242097D-04, 5.83385284D-02, 1.46287781D-01, 3.68594446D-01, CP + 2 9.12833664D-01, 2.16074418D+00, 3.39627418D+00, 4.61690331D+00, CP + 3 5.81706239D+00, 6.82839427D+00, 7.62913560D+00, 8.27336421D+00, CP + 4 8.73327211D+00, 9.13038832D+00, 9.48235987D+00, 9.75424084D+00, CP + 5 1.01981575D+01, 1.05375681D+01, 1.06907861D+01, 1.08161350D+01, CP + 6 1.08778238D+01, 1.09293542D+01, 1.10234112D+01, 1.10617584D+01, CP + 7 1.11078141D+01, 1.11637833D+01, 1.12245939D+01, 1.12851854D+01, CP + 8 1.13658725D+01, 1.14423185D+01, 1.15505543D+01, 1.16922487D+01, CP + 9 1.18690858D+01, 1.20731500D+01, 1.22934205D+01, 1.26968714D+01, CP + A 1.31557842D+01, 1.35943645D+01, 1.39655770D+01, 1.42961658D+01, CP + B 1.50115394D+01, 1.56004553D+01, 1.62192336D+01, 1.65591118D+01, CP + C 1.69019357D+01, 1.70927587D+01, 1.71691739D+01, 1.72172624D+01, CP + D 11*0.0D+00/ CP + DATA TK_CS/ 070820 + 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, CS + 2 1.057974907591, 1.148450062567, 1.255550129392, 1.381850159020, CS + 3 1.533649830426, 1.696400218645, 1.867999847544, 2.048349833266, CS + 4 2.169174891611, 2.302374804257, 2.415124934386, 2.526274885808, CS + 5 2.818249998085, 2.949674864313, 3.096899953532, 3.326000022938, CS + 6 3.525524724083, 3.633549915863, 3.741100010149, 3.835674933211, CS + 7 3.954475016253, 4.028000069244, 4.067750062952, 4.105624676732, CS + 8 4.163400227469, 4.220500173583, 4.281049966493, 4.336824737445, CS + 9 4.388650058914, 4.468975060484, 4.541824648718, 4.612425190225, CS + A 4.685250391948, 4.780199776735, 4.877399591380, 5.071800078827, CS + B 5.286350138398, 5.508399883362, 5.660224898589, 5.829225056323, CS + C 5.931325083797, 6.000000000000, 13*0.0D+00/ CS + DATA K_CS/ 070820 + 1 -6.17515552D-05, 6.45614794D-02, 1.64103566D-01, 4.13746220D-01, CS + 2 1.02258825D+00, 2.40721549D+00, 3.77082917D+00, 5.07462801D+00, CS + 3 6.30626562D+00, 7.32240843D+00, 8.14696887D+00, 8.82321542D+00, CS + 4 9.20111500D+00, 9.57081489D+00, 9.85678882D+00, 1.01202142D+01, CS + 5 1.07278538D+01, 1.09560131D+01, 1.11765294D+01, 1.14541563D+01, CS + 6 1.16495552D+01, 1.17463730D+01, 1.18381897D+01, 1.19071676D+01, CS + 7 1.19437899D+01, 1.19167164D+01, 1.18856587D+01, 1.18491723D+01, CS + 8 1.17929322D+01, 1.17587546D+01, 1.17760609D+01, 1.18617998D+01, CS + 9 1.20053044D+01, 1.23225301D+01, 1.26628273D+01, 1.30022866D+01, CS + A 1.33412080D+01, 1.37511507D+01, 1.41286824D+01, 1.47668275D+01, CS + B 1.53312233D+01, 1.58137280D+01, 1.61058715D+01, 1.64079467D+01, CS + C 1.65821432D+01, 1.66966692D+01, 13*0.0D+00/ CS + DATA TK_CCl/ 070820 + 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, CCl + 2 1.052474763338, 1.134375218385, 1.229650005349, 1.345149780763, CCl + 3 1.488749991510, 1.646975013541, 1.806199871695, 1.951799836058, CCl + 4 2.066549923229, 2.212449611807, 2.375074995082, 2.480199568422, CCl + 5 2.593474948609, 2.692400095508, 2.784324960419, 3.035374919371, CCl + 6 3.211349808916, 3.409849856866, 3.635425140775, 3.879274961116, CCl + 7 3.967774773557, 4.055200273900, 4.131074946399, 4.170724963090, CCl + 8 4.205074941928, 4.294750013924, 4.335499961056, 4.376599730421, CCl + 9 4.417549565916, 4.456775310793, 4.492075212998, 4.527575142189, CCl + A 4.569274808136, 4.608674890170, 4.686675151563, 4.762224844610, CCl + B 4.837099680865, 5.022000115257, 5.129450004535, 5.237925112167, CCl + C 5.366074996452, 5.480899722071, 5.635200202111, 5.806500058290, CCl + D 5.923174800481, 5.970100250058, 6.000000000000, 8*0.0D+00/ CCl + DATA K_CCl/ 070820 + 1 9.36274801D-05, 5.66954393D-02, 1.40711456D-01, 3.54314082D-01, CCl + 2 8.78472820D-01, 2.08522847D+00, 3.27671777D+00, 4.47298402D+00, CCl + 3 5.66219406D+00, 6.68069499D+00, 7.47610437D+00, 8.05435789D+00, CCl + 4 8.43323115D+00, 8.83800688D+00, 9.21319236D+00, 9.42795805D+00, CCl + 5 9.64523404D+00, 9.82687416D+00, 9.98946587D+00, 1.03928362D+01, CCl + 6 1.06280496D+01, 1.08430835D+01, 1.10368178D+01, 1.12089348D+01, CCl + 7 1.12648017D+01, 1.13197081D+01, 1.13747954D+01, 1.14124447D+01, CCl + 8 1.14549495D+01, 1.16474303D+01, 1.17931962D+01, 1.19834133D+01, CCl + 9 1.22115066D+01, 1.24564872D+01, 1.26900330D+01, 1.29299270D+01, CCl + A 1.32106390D+01, 1.34695060D+01, 1.39524700D+01, 1.43764623D+01, CCl + B 1.47541938D+01, 1.55308234D+01, 1.59007895D+01, 1.62286400D+01, CCl + C 1.65700350D+01, 1.68434490D+01, 1.71750103D+01, 1.75085337D+01, CCl + D 1.77208786D+01, 1.78036760D+01, 1.78557618D+01, 8*0.0D+00/ CCl + DATA TK_CSe/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, CSe + 2 1.057249889077, 1.146575020483, 1.252325062462, 1.377100051677, CSe + 3 1.526950144369, 1.689750062792, 1.856725047653, 2.027900092912, CSe + 4 2.167249594614, 2.312774963849, 2.443174987676, 2.570374781077, CSe + 5 2.758699946638, 3.031650093964, 3.276825008325, 3.440574711204, CSe + 6 3.551749908163, 3.662125302706, 3.770175434782, 3.895700341749, CSe + 7 3.972024924992, 4.053024874693, 4.130150102959, 4.203100243097, CSe + 8 4.243675129072, 4.285174880532, 4.326875203363, 4.366475086560, CSe + 9 4.449124947190, 4.520075462108, 4.598400038848, 4.675500119539, CSe + A 4.762099865934, 4.850050373058, 5.027625124676, 5.240774927883, CSe + B 5.372075335287, 5.490374845593, 5.641100161202, 5.805150282206, CSe + C 5.922924747811, 6.000000000000, 13*0.0D+00/ CSe + DATA K_CSe/ 070820 + 1 1.15538043D-04, 6.39652087D-02, 1.61662816D-01, 4.07043279D-01, CSe + 2 1.00583352D+00, 2.36980655D+00, 3.71644898D+00, 5.00809846D+00, CSe + 3 6.23097372D+00, 7.25489580D+00, 8.06533203D+00, 8.71749071D+00, CSe + 4 9.15342477D+00, 9.54324074D+00, 9.84945889D+00, 1.01158634D+01, CSe + 5 1.04582255D+01, 1.08648853D+01, 1.11697718D+01, 1.13493863D+01, CSe + 6 1.14632922D+01, 1.15721227D+01, 1.16733593D+01, 1.17751601D+01, CSe + 7 1.18224597D+01, 1.18600447D+01, 1.18946342D+01, 1.19513749D+01, CSe + 8 1.20063752D+01, 1.20880991D+01, 1.22001525D+01, 1.23344125D+01, CSe + 9 1.26839080D+01, 1.30232533D+01, 1.34002945D+01, 1.37517319D+01, CSe + A 1.41127109D+01, 1.44417698D+01, 1.50067314D+01, 1.55553802D+01, CSe + B 1.58455734D+01, 1.60853633D+01, 1.63691740D+01, 1.66584622D+01, CSe + C 1.68572582D+01, 1.69843553D+01, 13*0.0D+00/ CSe + DATA TK_CBr/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, CBr + 2 1.053199775406, 1.136250023053, 1.233150094532, 1.349399902010, CBr + 3 1.491124801635, 1.646225003625, 1.806849891228, 1.969149937819, CBr + 4 2.084150190068, 2.206750299424, 2.313649809125, 2.423574905854, CBr + 5 2.541824657649, 2.713049740833, 2.858674877307, 3.010000223148, CBr + 6 3.184425305633, 3.355024533569, 3.620399985170, 3.846425029901, CBr + 7 3.934525334408, 4.021075294374, 4.094200083336, 4.132099772914, CBr + 8 4.166349740569, 4.263625043762, 4.306325080081, 4.350000370196, CBr + 9 4.391900030046, 4.431849992126, 4.468049861930, 4.504349971873, CBr + A 4.546149903898, 4.586124839509, 4.666299740208, 4.740849951642, CBr + B 4.812824950739, 4.989949784924, 5.113575010421, 5.237425169709, CBr + C 5.355874720257, 5.477999878576, 5.682299917988, 5.844025056444, CBr + D 5.940724734240, 6.000000000000, 9*0.0D+00/ CBr + DATA K_CBr/ 070820 + 1 -4.97172198D-05, 5.44108896D-02, 1.35871820D-01, 3.43056283D-01, CBr + 2 8.50012737D-01, 2.01768615D+00, 3.17354973D+00, 4.32287043D+00, CBr + 3 5.44864602D+00, 6.41532742D+00, 7.19914409D+00, 7.82816145D+00, CBr + 4 8.20095441D+00, 8.54846158D+00, 8.81858047D+00, 9.07069797D+00, CBr + 5 9.31704523D+00, 9.63165964D+00, 9.86146552D+00, 1.00667520D+01, CBr + 6 1.02700081D+01, 1.04463452D+01, 1.06989525D+01, 1.09072090D+01, CBr + 7 1.09879595D+01, 1.10681572D+01, 1.11409632D+01, 1.11845318D+01, CBr + 8 1.12310605D+01, 1.14396300D+01, 1.15880045D+01, 1.17832269D+01, CBr + 9 1.20076644D+01, 1.22465286D+01, 1.24752788D+01, 1.27091423D+01, CBr + A 1.29768001D+01, 1.32259376D+01, 1.36939846D+01, 1.40854280D+01, CBr + B 1.44239249D+01, 1.51171924D+01, 1.55103175D+01, 1.58507154D+01, CBr + C 1.61390693D+01, 1.64080347D+01, 1.68127481D+01, 1.71058209D+01, CBr + D 1.72731215D+01, 1.73733972D+01, 9*0.0D+00/ CBr + DATA TK_RhC/ 070820 + 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022475018373, RhC + 2 1.057449895470, 1.147075031746, 1.253675092260, 1.379550091943, RhC + 3 1.531899906723, 1.695400194269, 1.857625070584, 2.031575067376, RhC + 4 2.197650192370, 2.361099880946, 2.502349615423, 2.647275067518, RhC + 5 2.889000138510, 3.018425118035, 3.171524827218, 3.319349802226, RhC + 6 3.469450133667, 3.660925049940, 3.754099918956, 3.851600099781, RhC + 7 3.928024897471, 4.004900078984, 4.075474896115, 4.142899998558, RhC + 8 4.259175046928, 4.312275031264, 4.364249885502, 4.415499886021, RhC + 9 4.478849744702, 4.537775342750, 4.625974829101, 4.713824910097, RhC + A 4.796974744524, 4.879400001116, 5.064124725125, 5.261824927988, RhC + B 5.467799809905, 5.634975231635, 5.825549923262, 5.929800257240, RhC + C 6.000000000000, 14*0.0D+00/ RhC + DATA K_RhC/ 070820 + 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10235475D-01, RhC + 2 1.01402477D+00, 2.38837626D+00, 3.74993634D+00, 5.05439727D+00, RhC + 3 6.29503409D+00, 7.31834355D+00, 8.10425830D+00, 8.76690204D+00, RhC + 4 9.27790258D+00, 9.70002343D+00, 1.00171810D+01, 1.03054742D+01, RhC + 5 1.07210322D+01, 1.09219043D+01, 1.11503544D+01, 1.13643176D+01, RhC + 6 1.15705521D+01, 1.18028696D+01, 1.18993988D+01, 1.19891889D+01, RhC + 7 1.20540181D+01, 1.21185291D+01, 1.21823885D+01, 1.22541996D+01, RhC + 8 1.24328979D+01, 1.25531609D+01, 1.27003284D+01, 1.28717718D+01, RhC + 9 1.31092252D+01, 1.33421509D+01, 1.36899185D+01, 1.40191308D+01, RhC + A 1.43089336D+01, 1.45748340D+01, 1.51017208D+01, 1.55806475D+01, RhC + B 1.60120352D+01, 1.63269415D+01, 1.66603683D+01, 1.68347804D+01, RhC + C 1.69498795D+01, 14*0.0D+00/ RhC + DATA TK_IrC/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, IrC + 2 1.057249889077, 1.146550019919, 1.252775071837, 1.377850065467, IrC + 3 1.528425185090, 1.689225044237, 1.847224847649, 2.024449702674, IrC + 4 2.209250177410, 2.383049819485, 2.532500270553, 2.711599778368, IrC + 5 2.859974646949, 2.998750212594, 3.176649906680, 3.317225042288, IrC + 6 3.468774988731, 3.600050372565, 3.731199813388, 3.840575047705, IrC + 7 3.909499929178, 3.978099871105, 4.054050099668, 4.126674716756, IrC + 8 4.184650350608, 4.250849866360, 4.305625198029, 4.359949660750, IrC + 9 4.413525212085, 4.480499662707, 4.541324739979, 4.634600135135, IrC + A 4.724500283708, 4.874775044437, 5.067225064250, 5.414250096329, IrC + B 5.649224736457, 5.826675155165, 5.934300264212, 6.000000000000, IrC + C 15*0.0D+00/ IrC + DATA K_IrC/ 070820 + 1 7.24630486D-05, 6.16443776D-02, 1.55862362D-01, 3.92533702D-01, IrC + 2 9.70265170D-01, 2.28711050D+00, 3.59492255D+00, 4.84831559D+00, IrC + 3 6.03975270D+00, 7.02408052D+00, 7.77872284D+00, 8.44648101D+00, IrC + 4 9.00336255D+00, 9.43849958D+00, 9.76241155D+00, 1.00983943D+01, IrC + 5 1.03368318D+01, 1.05329276D+01, 1.07624458D+01, 1.09410058D+01, IrC + 6 1.11416530D+01, 1.13237857D+01, 1.15053910D+01, 1.16459173D+01, IrC + 7 1.17266945D+01, 1.18023593D+01, 1.18851287D+01, 1.19708035D+01, IrC + 8 1.20513007D+01, 1.21675152D+01, 1.22924727D+01, 1.24472109D+01, IrC + 9 1.26280718D+01, 1.28817704D+01, 1.31240357D+01, 1.34923104D+01, IrC + A 1.38275455D+01, 1.43326040D+01, 1.48875176D+01, 1.56948525D+01, IrC + B 1.61474080D+01, 1.64590787D+01, 1.66397797D+01, 1.67477898D+01, IrC + C 15*0.0D+00/ IrC + DATA TK_PtC/ 070820 + 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, PtC + 2 1.057949907037, 1.148350060330, 1.256025135494, 1.383550197158, PtC + 3 1.539574960508, 1.708725009891, 1.880700148560, 2.047974750299, PtC + 4 2.192750083858, 2.344000043189, 2.454524999485, 2.564599654906, PtC + 5 2.706075154137, 2.860074658513, 3.013625041464, 3.183925194620, PtC + 6 3.425075192620, 3.552524789845, 3.708000359788, 3.773424872166, PtC + 7 3.842249765618, 3.938899784537, 4.034874880371, 4.125424917087, PtC + 8 4.207850401259, 4.250000020062, 4.293724790473, 4.336224838703, PtC + 9 4.377424598299, 4.463274794265, 4.535850022744, 4.617800252580, PtC + A 4.698650035649, 4.794049878715, 4.892950012122, 5.086374799490, PtC + B 5.439174710582, 5.654874743883, 5.822650189541, 5.933200037109, PtC + C 6.000000000000, 14*0.0D+00/ PtC + DATA K_PtC/ 070820 + 1 8.73032691D-05, 6.57094250D-02, 1.66787855D-01, 4.20271059D-01, PtC + 2 1.03797684D+00, 2.44222987D+00, 3.83228299D+00, 5.16394811D+00, PtC + 3 6.43753285D+00, 7.49007542D+00, 8.30899391D+00, 8.93465485D+00, PtC + 4 9.38050452D+00, 9.78160130D+00, 1.00480283D+01, 1.03002816D+01, PtC + 5 1.06106376D+01, 1.09258559D+01, 1.12057453D+01, 1.14692396D+01, PtC + 6 1.17671985D+01, 1.18961015D+01, 1.20205939D+01, 1.20579343D+01, PtC + 7 1.20863212D+01, 1.21101592D+01, 1.21258816D+01, 1.21519317D+01, PtC + 8 1.22081649D+01, 1.22580718D+01, 1.23303616D+01, 1.24232612D+01, PtC + 9 1.25347271D+01, 1.28218113D+01, 1.30970533D+01, 1.34143536D+01, PtC + A 1.37173401D+01, 1.40526690D+01, 1.43727219D+01, 1.49242152D+01, PtC + B 1.57350217D+01, 1.61481412D+01, 1.64434610D+01, 1.66296378D+01, PtC + C 1.67397038D+01, 14*0.0D+00/ PtC + DATA TK_CNp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CN+ + 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CN+ + 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CN+ + 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CN+ + 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CN+ + 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CN+ + 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CN+ + 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CN+ + 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CN+ + A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CN+ + B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CN+ + C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CN+ + D 6.000000000000, 10*0.0D+00/ CN+ + DATA K_CNp/ 070820 + 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CN+ + 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CN+ + 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CN+ + 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CN+ + 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CN+ + 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CN+ + 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CN+ + 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CN+ + 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CN+ + A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CN+ + B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CN+ + C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CN+ + D 1.74537982D+01, 10*0.0D+00/ CN+ + DATA TK_COp/ 070820 + 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, CO+ + 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, CO+ + 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, CO+ + 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, CO+ + 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, CO+ + 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, CO+ + 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, CO+ + 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, CO+ + 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, CO+ + A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, CO+ + B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, CO+ + C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, CO+ + D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, CO+ + E 5.974225207412, 6.000000000000, 5*0.0D+00/ CO+ + DATA K_COp/ 070820 + 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, CO+ + 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, CO+ + 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, CO+ + 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, CO+ + 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, CO+ + 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, CO+ + 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, CO+ + 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, CO+ + 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, CO+ + A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, CO+ + B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, CO+ + C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, CO+ + D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, CO+ + E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ CO+ + DATA TK_CNm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, CN- + 2 1.055249825152, 1.141674907311, 1.245499889840, 1.362575168480, CN- + 3 1.442400112602, 1.522225032245, 1.595624797854, 1.674250181482, CN- + 4 1.835175061876, 2.000849857845, 2.137449808250, 2.281350027492, CN- + 5 2.420050084664, 2.571074930906, 2.696324977552, 2.808350068618, CN- + 6 2.968224886302, 3.105374615113, 3.242475295454, 3.365149781294, CN- + 7 3.559400281217, 3.676649900747, 3.816224838986, 3.939474689430, CN- + 8 4.067825051273, 4.164700012804, 4.210100025069, 4.254625052016, CN- + 9 4.337524628646, 4.410624986234, 4.488550017414, 4.540274931626, CN- + A 4.596974924245, 4.676075019073, 4.752324621302, 4.882774738768, CN- + B 5.001649728227, 5.130849975979, 5.378999910654, 5.730524663223, CN- + C 5.892925016559, 5.958200348586, 6.000000000000, 12*0.0D+00/ CN- + DATA K_CNm/ 070820 + 1 9.95657902D-05, 6.48271758D-02, 1.62956451D-01, 4.09914728D-01, CN- + 2 1.01105257D+00, 2.37513742D+00, 3.72299240D+00, 4.94165569D+00, CN- + 3 5.62739715D+00, 6.21810089D+00, 6.69114043D+00, 7.13548677D+00, CN- + 4 7.88611670D+00, 8.49469523D+00, 8.90879173D+00, 9.28424269D+00, CN- + 5 9.60332242D+00, 9.91632281D+00, 1.01552948D+01, 1.03553278D+01, CN- + 6 1.06175849D+01, 1.08183564D+01, 1.09956204D+01, 1.11364806D+01, CN- + 7 1.13418001D+01, 1.14700210D+01, 1.16402030D+01, 1.18104660D+01, CN- + 8 1.20034091D+01, 1.21520242D+01, 1.22218436D+01, 1.22921232D+01, CN- + 9 1.24395703D+01, 1.26069169D+01, 1.28344555D+01, 1.30062679D+01, CN- + A 1.32027022D+01, 1.34755361D+01, 1.37270040D+01, 1.41225084D+01, CN- + B 1.44473230D+01, 1.47687084D+01, 1.53144818D+01, 1.59737916D+01, CN- + C 1.62495243D+01, 1.63570497D+01, 1.64251112D+01, 12*0.0D+00/ CN- + DATA TK_CSm/ 070820 + 1 1.000000000000, 1.003575070730, 1.009200206450, 1.023550054575, CS- + 2 1.060249958124, 1.154175185885, 1.267799949223, 1.398100046173, CS- + 3 1.547575151439, 1.714700161041, 1.902950148441, 2.096899949508, CS- + 4 2.204450014208, 2.320099731951, 2.414849981959, 2.514100140938, CS- + 5 2.636699946332, 2.778200025549, 2.934075222032, 3.121125119382, CS- + 6 3.299099998738, 3.595875119383, 3.738624989304, 3.865674928385, CS- + 7 3.962224652136, 4.049675119532, 4.131024954862, 4.211799738597, CS- + 8 4.299275044639, 4.342374766762, 4.384250065385, 4.471924947310, CS- + 9 4.549475091949, 4.640950177780, 4.723275021477, 4.835349984631, CS- + A 4.973275018645, 5.105074551589, 5.353874720814, 5.702225293760, CS- + B 5.887749869281, 5.956025151940, 6.000000000000, 16*0.0D+00/ CS- + DATA K_CSm/ 070820 + 1 -4.41042762D-05, 6.06927785D-02, 1.55404877D-01, 3.92419937D-01, CS- + 2 9.69770017D-01, 2.27804699D+00, 3.58855473D+00, 4.80258757D+00, CS- + 3 5.90311747D+00, 6.85662963D+00, 7.67912586D+00, 8.33580546D+00, CS- + 4 8.64267555D+00, 8.94099572D+00, 9.16713168D+00, 9.39010905D+00, CS- + 5 9.64793417D+00, 9.92023763D+00, 1.01852400D+01, 1.04529029D+01, CS- + 6 1.06610034D+01, 1.09335213D+01, 1.10449193D+01, 1.11377225D+01, CS- + 7 1.12040046D+01, 1.12604222D+01, 1.13119980D+01, 1.13720858D+01, CS- + 8 1.14718742D+01, 1.15432942D+01, 1.16285498D+01, 1.18482726D+01, CS- + 9 1.20673444D+01, 1.23290483D+01, 1.25562503D+01, 1.28476825D+01, CS- + A 1.31792983D+01, 1.34721645D+01, 1.39722817D+01, 1.45874835D+01, CS- + B 1.48902765D+01, 1.49990829D+01, 1.50685921D+01, 16*0.0D+00/ CS- + DATA TK_BN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, BN + 2 1.051649900950, 1.132425168272, 1.228424969548, 1.338200108333, BN + 3 1.411024871867, 1.485150144421, 1.626425041687, 1.777025137407, BN + 4 1.932599886667, 2.081725297650, 2.237925112429, 2.379099930072, BN + 5 2.519025255142, 2.718975062137, 2.936300189948, 3.116275043332, BN + 6 3.301749896032, 3.552374805171, 3.660950055206, 3.773324888234, BN + 7 3.872550401719, 3.960774909291, 4.040474887193, 4.114049939897, BN + 8 4.170250045607, 4.224275219680, 4.298999981793, 4.371475192866, BN + 9 4.416424733303, 4.458200351336, 4.559025200395, 4.633349865361, BN + A 4.711699761087, 4.785324914504, 4.858299947908, 5.027325108422, BN + B 5.237825129436, 5.368700090948, 5.492425294104, 5.652425123298, BN + C 5.824624870470, 5.929700236153, 5.972649870528, 6.000000000000, BN + D 11*0.0D+00/ BN + DATA K_BN/ 070820 + 1 1.78491598D-05, 5.46845237D-02, 1.35817336D-01, 3.42359572D-01, BN + 2 8.47637125D-01, 2.01124589D+00, 3.17604377D+00, 4.27124733D+00, BN + 3 4.88372142D+00, 5.42954709D+00, 6.29362714D+00, 7.01954543D+00, BN + 4 7.61765879D+00, 8.08812119D+00, 8.50470007D+00, 8.83338058D+00, BN + 5 9.12653044D+00, 9.50098716D+00, 9.85011938D+00, 1.00906733D+01, BN + 6 1.02947382D+01, 1.05112035D+01, 1.05887577D+01, 1.06638655D+01, BN + 7 1.07310146D+01, 1.07967275D+01, 1.08691371D+01, 1.09621722D+01, BN + 8 1.10641347D+01, 1.11968667D+01, 1.14425211D+01, 1.17479625D+01, BN + 9 1.19682296D+01, 1.21907253D+01, 1.27671476D+01, 1.31928212D+01, BN + A 1.36172809D+01, 1.39854147D+01, 1.43197021D+01, 1.49873375D+01, BN + B 1.56517465D+01, 1.59958459D+01, 1.62856224D+01, 1.66225622D+01, BN + C 1.69520398D+01, 1.71415386D+01, 1.72171109D+01, 1.72647460D+01, BN + D 11*0.0D+00/ BN + DATA TK_NO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, NO + 2 1.051974846739, 1.133150186585, 1.230800038054, 1.341125180328, NO + 3 1.412849909346, 1.484400128021, 1.616274816656, 1.767099918016, NO + 4 1.934749943080, 2.080925128967, 2.230024552802, 2.372775367897, NO + 5 2.526174865251, 2.645625357733, 2.756174914256, 3.054350163488, NO + 6 3.217674757374, 3.401724998617, 3.598425043389, 3.776474943595, NO + 7 3.878149715841, 3.970750142750, 4.058275041959, 4.132649737224, NO + 8 4.206125166142, 4.278450000715, 4.325574926462, 4.371575214612, NO + 9 4.414675022227, 4.457850409906, 4.499175146854, 4.538275261642, NO + A 4.574599862285, 4.610949869055, 4.653724954424, 4.694474785779, NO + B 4.775724760272, 4.845700142805, 4.914350070277, 5.075324882088, NO + C 5.173399852039, 5.285975056492, 5.400999831213, 5.517524943067, NO + D 5.661900263792, 5.818000044779, 5.927799835500, 5.971874945635, NO + E 6.000000000000, 6*0.0D+00/ NO + DATA K_NO/ 070820 + 1 -4.11980532D-05, 6.06062339D-02, 1.50336241D-01, 3.78251988D-01, NO + 2 9.35971748D-01, 2.20857043D+00, 3.48277411D+00, 4.65169773D+00, NO + 3 5.28725253D+00, 5.84064862D+00, 6.68785587D+00, 7.44366042D+00, NO + 4 8.09389823D+00, 8.55113994D+00, 8.94871269D+00, 9.28476892D+00, NO + 5 9.61106568D+00, 9.84570646D+00, 1.00494194D+01, 1.05292575D+01, NO + 6 1.07438839D+01, 1.09459838D+01, 1.11236448D+01, 1.12677303D+01, NO + 7 1.13539999D+01, 1.14379314D+01, 1.15168390D+01, 1.15767729D+01, NO + 8 1.16285546D+01, 1.16871574D+01, 1.17467094D+01, 1.18371719D+01, NO + 9 1.19613394D+01, 1.21276153D+01, 1.23220175D+01, 1.25294662D+01, NO + A 1.27345547D+01, 1.29448342D+01, 1.31916645D+01, 1.34210793D+01, NO + B 1.38507237D+01, 1.41860014D+01, 1.44837766D+01, 1.50769352D+01, NO + C 1.53803065D+01, 1.56879476D+01, 1.59678801D+01, 1.62247957D+01, NO + D 1.65158777D+01, 1.68066532D+01, 1.70006348D+01, 1.70766087D+01, NO + E 1.71245987D+01, 6*0.0D+00/ NO + DATA TK_NF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NF + 2 1.050525088603, 1.129525108271, 1.223899867736, 1.330699948855, NF + 3 1.401350121420, 1.472899854407, 1.609950138490, 1.762649823520, NF + 4 1.917425003362, 2.064774628397, 2.211449792700, 2.350750260010, NF + 5 2.476050197850, 2.701100045872, 2.900599740443, 3.075599941146, NF + 6 3.260700106618, 3.403225042332, 3.543099660286, 3.663175262314, NF + 7 3.789899994673, 3.920175070299, 4.032350250548, 4.122525402482, NF + 8 4.200449901804, 4.279499823036, 4.393950236650, 4.442825047335, NF + 9 4.492775258486, 4.539899998041, 4.602699924104, 4.658450106940, NF + A 4.699174953588, 4.740374851511, 4.824649853256, 4.956125180737, NF + B 5.113025102514, 5.287350356816, 5.398249910132, 5.505375050575, NF + C 5.657350230672, 5.829450021249, 5.931550047183, 5.973350020254, NF + D 6.000000000000, 10*0.0D+00/ NF + DATA K_NF/ 070820 + 1 -4.97622946D-05, 5.65324696D-02, 1.39585882D-01, 3.51769452D-01, NF + 2 8.70596777D-01, 2.06061178D+00, 3.25121214D+00, 4.35363765D+00, NF + 3 4.96701478D+00, 5.51060914D+00, 6.37540242D+00, 7.13111992D+00, NF + 4 7.73816366D+00, 8.21220441D+00, 8.61538360D+00, 8.95582908D+00, NF + 5 9.23692717D+00, 9.68914284D+00, 1.00268813D+01, 1.02710979D+01, NF + 6 1.04811002D+01, 1.06137733D+01, 1.07221743D+01, 1.07989614D+01, NF + 7 1.08661099D+01, 1.09268526D+01, 1.09803651D+01, 1.10300851D+01, NF + 8 1.10840507D+01, 1.11631593D+01, 1.13894462D+01, 1.15577613D+01, NF + 9 1.17859049D+01, 1.20500391D+01, 1.24545002D+01, 1.28359294D+01, NF + A 1.31142031D+01, 1.33887110D+01, 1.39154099D+01, 1.46293862D+01, NF + B 1.53247095D+01, 1.59423310D+01, 1.62719649D+01, 1.65551115D+01, NF + C 1.69115537D+01, 1.72690071D+01, 1.74645353D+01, 1.75418387D+01, NF + D 1.75903986D+01, 10*0.0D+00/ NF + DATA TK_AlN/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, AlN + 2 1.052574760908, 1.134875231365, 1.230600032435, 1.339400145586, AlN + 3 1.432099868720, 1.524425085139, 1.623949976108, 1.717350201666, AlN + 4 1.789049944474, 1.861200155295, 2.007174757788, 2.184300255387, AlN + 5 2.332650443500, 2.549875156094, 2.715625057829, 3.176499932897, AlN + 6 3.433100012958, 3.543049649562, 3.655699874976, 3.745224926699, AlN + 7 3.832525457334, 3.921274876322, 4.020300422851, 4.068100008448, AlN + 8 4.111499985031, 4.178049894497, 4.232550074580, 4.290099924526, AlN + 9 4.343574972801, 4.395900305522, 4.435175386445, 4.474350233569, AlN + A 4.524499709462, 4.580400013799, 4.644725385667, 4.708625270430, AlN + B 4.778050051562, 4.849100183111, 4.994849900931, 5.194424797417, AlN + C 5.316424875150, 5.436575167880, 5.646275234188, 5.812999914674, AlN + D 5.929775251969, 5.972499838444, 6.000000000000, 8*0.0D+00/ AlN + DATA K_AlN/ 070820 + 1 -4.79451814D-05, 5.21400412D-02, 1.29959733D-01, 3.26933531D-01, AlN + 2 8.08491615D-01, 1.91078547D+00, 2.98245294D+00, 3.98012213D+00, AlN + 3 4.68392266D+00, 5.28031945D+00, 5.83289330D+00, 6.28676651D+00, AlN + 4 6.60224872D+00, 6.89609172D+00, 7.43015095D+00, 7.98668030D+00, AlN + 5 8.38700013D+00, 8.87780059D+00, 9.18181632D+00, 9.76928053D+00, AlN + 6 9.98458170D+00, 1.00612904D+01, 1.01334678D+01, 1.01896090D+01, AlN + 7 1.02494767D+01, 1.03288612D+01, 1.04721275D+01, 1.05745759D+01, AlN + 8 1.06890829D+01, 1.09002058D+01, 1.10980194D+01, 1.13263180D+01, AlN + 9 1.15573736D+01, 1.18047459D+01, 1.20051541D+01, 1.22159798D+01, AlN + A 1.24962467D+01, 1.28123321D+01, 1.31676983D+01, 1.35024533D+01, AlN + B 1.38405536D+01, 1.41580454D+01, 1.47262315D+01, 1.53577130D+01, AlN + C 1.56815320D+01, 1.59666073D+01, 1.64063055D+01, 1.67199622D+01, AlN + D 1.69268829D+01, 1.70005728D+01, 1.70475127D+01, 8*0.0D+00/ AlN + DATA TK_SiN/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, SiN + 2 1.054024794544, 1.138899848061, 1.232150075980, 1.346724833336, SiN + 3 1.438700027800, 1.536199871667, 1.635200208744, 1.737525190722, SiN + 4 1.823225129232, 1.911849897234, 2.074024976616, 2.295150054448, SiN + 5 2.475625265734, 2.700774975506, 2.854124677885, 3.053074897988, SiN + 6 3.232099979232, 3.473124970952, 3.600175352228, 3.754024902956, SiN + 7 3.848700098592, 3.938699817618, 4.020500389696, 4.105774707446, SiN + 8 4.147250073777, 4.187749967688, 4.289425040331, 4.376474750440, SiN + 9 4.419349929413, 4.461099864178, 4.568474942308, 4.626999670068, SiN + A 4.687599995582, 4.768825199410, 4.850900229743, 5.016999994886, SiN + B 5.242700280388, 5.469525156362, 5.629750054156, 5.813924764957, SiN + C 5.926224982731, 5.971275048538, 6.000000000000, 12*0.0D+00/ SiN + DATA K_SiN/ 070820 + 1 3.98013935D-06, 5.51906732D-02, 1.38711506D-01, 3.49795718D-01, SiN + 2 8.63769192D-01, 2.04030752D+00, 3.12074799D+00, 4.20853887D+00, SiN + 3 4.93486268D+00, 5.59771182D+00, 6.18486771D+00, 6.72143322D+00, SiN + 4 7.12664447D+00, 7.51068703D+00, 8.13760474D+00, 8.86170975D+00, SiN + 5 9.35786338D+00, 9.87253345D+00, 1.01608494D+01, 1.04662466D+01, SiN + 6 1.06858558D+01, 1.09261166D+01, 1.10382056D+01, 1.11686232D+01, SiN + 7 1.12495503D+01, 1.13307233D+01, 1.14173095D+01, 1.15467256D+01, SiN + 8 1.16360458D+01, 1.17443862D+01, 1.21047826D+01, 1.24971803D+01, SiN + 9 1.27159575D+01, 1.29428797D+01, 1.35589555D+01, 1.38920963D+01, SiN + A 1.42223188D+01, 1.46340120D+01, 1.50120946D+01, 1.56708711D+01, SiN + B 1.63850256D+01, 1.69557551D+01, 1.72996820D+01, 1.76552097D+01, SiN + C 1.78573833D+01, 1.79361355D+01, 1.79857461D+01, 12*0.0D+00/ SiN + DATA TK_PN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PN + 2 1.051424938481, 1.131875157713, 1.227724949090, 1.336850077094, PN + 3 1.410299856696, 1.484125122147, 1.625375016196, 1.775050093035, PN + 4 1.930624839791, 2.073150115642, 2.223550070208, 2.354999533732, PN + 5 2.493525133109, 2.669700018288, 2.873375269993, 3.025499731572, PN + 6 3.183575116910, 3.325474902721, 3.461974713184, 3.713449837393, PN + 7 3.798174802593, 3.879800075578, 3.966899820756, 4.038275254273, PN + 8 4.090000165020, 4.138550031778, 4.259675148551, 4.305675189604, PN + 9 4.352499979893, 4.403425002227, 4.448824997271, 4.550825060673, PN + A 4.618875065193, 4.688249886310, 4.772774981415, 4.858324943653, PN + B 5.029774779424, 5.237325148576, 5.455650064361, 5.622100339319, PN + C 5.813899769004, 5.925875040513, 5.971150069976, 6.000000000000, PN + D 11*0.0D+00/ PN + DATA K_PN/ 070820 + 1 8.60934651D-05, 6.05521534D-02, 1.49779917D-01, 3.76534851D-01, PN + 2 9.31123242D-01, 2.20045086D+00, 3.46201827D+00, 4.63140107D+00, PN + 3 5.28937101D+00, 5.86483680D+00, 6.77306614D+00, 7.52572715D+00, PN + 4 8.14552476D+00, 8.61025640D+00, 9.02492501D+00, 9.34129404D+00, PN + 5 9.64032978D+00, 9.97972219D+00, 1.03179686D+01, 1.05319418D+01, PN + 6 1.07211330D+01, 1.08661326D+01, 1.09896936D+01, 1.12200585D+01, PN + 7 1.13145894D+01, 1.14186275D+01, 1.15429361D+01, 1.16531451D+01, PN + 8 1.17379237D+01, 1.18237149D+01, 1.20992145D+01, 1.22427970D+01, PN + 9 1.24172279D+01, 1.26395460D+01, 1.28629531D+01, 1.34157855D+01, PN + A 1.37903117D+01, 1.41555672D+01, 1.45672911D+01, 1.49446172D+01, PN + B 1.55942560D+01, 1.62311749D+01, 1.67757322D+01, 1.71315030D+01, PN + C 1.74991512D+01, 1.76992562D+01, 1.77778828D+01, 1.78273972D+01, PN + D 11*0.0D+00/ PN + DATA TK_NS/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, NS + 2 1.052299792529, 1.134150212544, 1.231800066147, 1.341975192505, NS + 3 1.417275000134, 1.493274846540, 1.640874886661, 1.798000144057, NS + 4 1.952574850967, 2.098725114309, 2.253274760079, 2.388975122179, NS + 5 2.513249963917, 2.668124684335, 2.903774946603, 3.113974950742, NS + 6 3.333575273432, 3.542049608234, 3.711649769444, 3.803725024489, NS + 7 3.888274973285, 3.988700001273, 4.057874958188, 4.129800084842, NS + 8 4.200799977175, 4.257274745274, 4.308450080402, 4.358874835777, NS + 9 4.407475275444, 4.457975388988, 4.521625176016, 4.575424885125, NS + A 4.618675100055, 4.662575360032, 4.751474760579, 4.892399928976, NS + B 5.054950304532, 5.253974892835, 5.376849701228, 5.492925235770, NS + C 5.647699992038, 5.818949883627, 5.927749824957, 5.971874945635, NS + D 6.000000000000, 10*0.0D+00/ NS + DATA K_NS/ 070820 + 1 -1.50012615D-05, 5.94137728D-02, 1.48257325D-01, 3.73358926D-01, NS + 2 9.22653378D-01, 2.17859841D+00, 3.42530143D+00, 4.56835507D+00, NS + 3 5.22032994D+00, 5.79141244D+00, 6.70147754D+00, 7.45358002D+00, NS + 4 8.03928377D+00, 8.49186639D+00, 8.89202722D+00, 9.19484826D+00, NS + 5 9.44282876D+00, 9.72010981D+00, 1.00795286D+01, 1.03391958D+01, NS + 6 1.05585215D+01, 1.07334494D+01, 1.08682446D+01, 1.09452983D+01, NS + 7 1.10209189D+01, 1.11151212D+01, 1.11795046D+01, 1.12453682D+01, NS + 8 1.13184717D+01, 1.13984275D+01, 1.15035729D+01, 1.16492387D+01, NS + 9 1.18332604D+01, 1.20654616D+01, 1.23993802D+01, 1.26980032D+01, NS + A 1.29384732D+01, 1.31772358D+01, 1.36326617D+01, 1.42631836D+01, NS + B 1.48625719D+01, 1.54548460D+01, 1.57643583D+01, 1.60281360D+01, NS + C 1.63475943D+01, 1.66703480D+01, 1.68635057D+01, 1.69398159D+01, NS + D 1.69879276D+01, 10*0.0D+00/ NS + DATA TK_NCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, NCl + 2 1.049625167812, 1.127225046402, 1.219424894299, 1.324299934730, NCl + 3 1.394574963099, 1.466400177966, 1.603149972199, 1.749324977386, NCl + 4 1.902225126520, 2.054250139141, 2.211774733910, 2.357225019405, NCl + 5 2.511250027752, 2.739249896895, 3.026374920174, 3.378499793563, NCl + 6 3.641275123165, 3.753849865624, 3.866350072024, 3.973500061342, NCl + 7 4.063074914330, 4.139575251057, 4.179325161645, 4.215325115595, NCl + 8 4.312749952262, 4.356199797736, 4.400574738241, 4.443124997203, NCl + 9 4.482875025785, 4.520525379049, 4.557799935694, 4.600450322100, NCl + A 4.641200135641, 4.723175000070, 4.798449856432, 4.872850377955, NCl + B 5.050500116031, 5.149899619862, 5.255100102086, 5.377524598688, NCl + C 5.490299829184, 5.645300400242, 5.818250002371, 5.927374792876, NCl + D 5.971724971361, 6.000000000000, 9*0.0D+00/ NCl + DATA K_NCl/ 070820 + 1 5.92570243D-05, 5.52991719D-02, 1.35280428D-01, 3.40298388D-01, NCl + 2 8.42466129D-01, 1.99694470D+00, 3.15017280D+00, 4.22809733D+00, NCl + 3 4.83706408D+00, 5.38181009D+00, 6.24329492D+00, 6.96938971D+00, NCl + 4 7.57459333D+00, 8.06562618D+00, 8.49251881D+00, 8.83336410D+00, NCl + 5 9.15157331D+00, 9.55605605D+00, 9.96515074D+00, 1.03300113D+01, NCl + 6 1.05193843D+01, 1.05821334D+01, 1.06375561D+01, 1.06898013D+01, NCl + 7 1.07402376D+01, 1.07962513D+01, 1.08350522D+01, 1.08804297D+01, NCl + 8 1.10959176D+01, 1.12592971D+01, 1.14770383D+01, 1.17290706D+01, NCl + 9 1.19929698D+01, 1.22584102D+01, 1.25276720D+01, 1.28353633D+01, NCl + A 1.31229398D+01, 1.36687864D+01, 1.41239339D+01, 1.45297922D+01, NCl + B 1.53423754D+01, 1.57176081D+01, 1.60661003D+01, 1.64212579D+01, NCl + C 1.67108349D+01, 1.70647902D+01, 1.74166417D+01, 1.76220596D+01, NCl + D 1.77027240D+01, 1.77534146D+01, 9*0.0D+00/ NCl + DATA TK_TiN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, TiN + 2 1.051649900950, 1.132325166352, 1.229049987814, 1.338325112213, TiN + 3 1.414024931546, 1.488275070964, 1.623699968731, 1.792150021663, TiN + 4 1.942850131429, 2.034449943257, 2.129349952134, 2.216674869096, TiN + 5 2.299650121698, 2.607099997298, 2.768375111614, 2.943449958082, TiN + 6 3.161150081854, 3.362725152035, 3.518475131598, 3.679425171906, TiN + 7 3.755575018673, 3.833900228473, 3.919825063321, 3.998200302296, TiN + 8 4.148674840858, 4.205775091404, 4.257049784059, 4.331275205353, TiN + 9 4.390100340460, 4.433125014210, 4.472499847784, 4.578925101271, TiN + A 4.637424826572, 4.695524804904, 4.766425101917, 4.838424820024, TiN + B 4.980799712026, 5.202400342374, 5.424525092800, 5.651624952832, TiN + C 5.822075127369, 5.932724939042, 5.973625079076, 6.000000000000, TiN + D 11*0.0D+00/ TiN + DATA K_TiN/ 070820 + 1 -9.66896314D-05, 5.87001971D-02, 1.45923398D-01, 3.67311637D-01, TiN + 2 9.09102969D-01, 2.14660677D+00, 3.38369786D+00, 4.52138049D+00, TiN + 3 5.17939919D+00, 5.74024794D+00, 6.59052250D+00, 7.42021477D+00, TiN + 4 8.02255259D+00, 8.34691238D+00, 8.65962828D+00, 8.93075962D+00, TiN + 5 9.17541660D+00, 9.96681439D+00, 1.02995431D+01, 1.05963210D+01, TiN + 6 1.08874309D+01, 1.11107135D+01, 1.12861109D+01, 1.15089892D+01, TiN + 7 1.16415281D+01, 1.18019092D+01, 1.20087400D+01, 1.22250352D+01, TiN + 8 1.26945173D+01, 1.28828968D+01, 1.30560893D+01, 1.33211623D+01, TiN + 9 1.35537805D+01, 1.37405267D+01, 1.39230019D+01, 1.44459241D+01, TiN + A 1.47323884D+01, 1.50059770D+01, 1.53203228D+01, 1.56161975D+01, TiN + B 1.61362600D+01, 1.68036140D+01, 1.73447714D+01, 1.78110822D+01, TiN + C 1.81245590D+01, 1.83169999D+01, 1.83864558D+01, 1.84308321D+01, TiN + D 11*0.0D+00/ TiN + DATA TK_AsN/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, AsN + 2 1.052299792529, 1.134125211895, 1.232025072468, 1.342450199309, AsN + 3 1.417224999031, 1.492324822133, 1.636250032323, 1.791250001159, AsN + 4 1.949074964447, 2.087274650795, 2.238275058016, 2.370024893185, AsN + 5 2.496125114153, 2.810700302871, 2.969350130025, 3.148124930086, AsN + 6 3.298774930008, 3.441374886191, 3.707825388173, 3.790599875797, AsN + 7 3.869824922626, 4.039175106907, 4.108574887217, 4.181025131745, AsN + 8 4.235324727181, 4.296324840827, 4.341674875335, 4.393025038843, AsN + 9 4.433700136945, 4.474750316982, 4.523524858174, 4.580299993106, AsN + A 4.649949629840, 4.720175230921, 4.804425188500, 4.890175315236, AsN + B 5.064674636108, 5.240974972798, 5.441749940314, 5.616400074930, AsN + C 5.817000021869, 5.926274974477, 5.971325039963, 6.000000000000, AsN + D 11*0.0D+00/ AsN + DATA K_AsN/ 070820 + 1 8.15273861D-05, 6.08214480D-02, 1.51623434D-01, 3.81677967D-01, AsN + 2 9.43000402D-01, 2.22572845D+00, 3.50175354D+00, 4.67000455D+00, AsN + 3 5.32992171D+00, 5.90552306D+00, 6.81318144D+00, 7.57413000D+00, AsN + 4 8.18627357D+00, 8.62704124D+00, 9.03645258D+00, 9.34860013D+00, AsN + 5 9.61681567D+00, 1.01732467D+01, 1.03952879D+01, 1.06036050D+01, AsN + 6 1.07507014D+01, 1.08734871D+01, 1.11095950D+01, 1.12004585D+01, AsN + 7 1.12991763D+01, 1.15405389D+01, 1.16463030D+01, 1.17638335D+01, AsN + 8 1.18637890D+01, 1.19998534D+01, 1.21253160D+01, 1.22988035D+01, AsN + 9 1.24609595D+01, 1.26442346D+01, 1.28806969D+01, 1.31690019D+01, AsN + A 1.35233223D+01, 1.38668006D+01, 1.42510474D+01, 1.46085291D+01, AsN + B 1.52399133D+01, 1.57700728D+01, 1.62750112D+01, 1.66527714D+01, AsN + C 1.70392151D+01, 1.72350102D+01, 1.73134690D+01, 1.73628176D+01, AsN + D 11*0.0D+00/ AsN + DATA TK_SeN/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeN + 2 1.052174813379, 1.133825204108, 1.230900040863, 1.340475171017, SeN + 3 1.414624942882, 1.489499866055, 1.632075161019, 1.785724854013, SeN + 4 1.955624930520, 2.135225200967, 2.299525095266, 2.427874862674, SeN + 5 2.572700202755, 2.715100144969, 3.037050275712, 3.187574983527, SeN + 6 3.371100122558, 3.500099973152, 3.613674991653, 3.854574621500, SeN + 7 3.940449698627, 4.029149877270, 4.110999875789, 4.187425022760, SeN + 8 4.242175255808, 4.295874918124, 4.347799918690, 4.399499694293, SeN + 9 4.455825104172, 4.511025057393, 4.564949597780, 4.644575354039, SeN + A 4.730074543464, 4.804550215435, 4.877199625886, 5.050775067002, SeN + B 5.246450189822, 5.372700396392, 5.491925184711, 5.648749816064, SeN + C 5.821124934229, 5.928449972566, 5.972149898471, 6.000000000000, SeN + D 11*0.0D+00/ SeN + DATA K_SeN/ 070820 + 1 4.77973695D-05, 5.69486157D-02, 1.41577183D-01, 3.56709653D-01, SeN + 2 8.81645654D-01, 2.08273526D+00, 3.27288151D+00, 4.36718612D+00, SeN + 3 4.98700366D+00, 5.53192525D+00, 6.38919881D+00, 7.11303944D+00, SeN + 4 7.74419086D+00, 8.27970796D+00, 8.68868822D+00, 8.96706297D+00, SeN + 5 9.24022742D+00, 9.46484156D+00, 9.84120103D+00, 9.98279552D+00, SeN + 6 1.01416822D+01, 1.02461613D+01, 1.03339250D+01, 1.05005265D+01, SeN + 7 1.05492853D+01, 1.05964383D+01, 1.06472989D+01, 1.07199007D+01, SeN + 8 1.08023785D+01, 1.09207398D+01, 1.10786865D+01, 1.12811817D+01, SeN + 9 1.15479610D+01, 1.18426114D+01, 1.21456966D+01, 1.25920676D+01, SeN + A 1.30438770D+01, 1.34046578D+01, 1.37261346D+01, 1.43848581D+01, SeN + B 1.49811059D+01, 1.53057072D+01, 1.55805255D+01, 1.59071514D+01, SeN + C 1.62337423D+01, 1.64249805D+01, 1.65008054D+01, 1.65485955D+01, SeN + D 11*0.0D+00/ SeN + DATA TK_ZrN/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, ZrN + 2 1.050700059412, 1.130000121715, 1.224874897040, 1.332924995805, ZrN + 3 1.404350182791, 1.476574929038, 1.614049940653, 1.760775109399, ZrN + 4 1.907199833433, 2.051374960825, 2.207150386688, 2.334450124519, ZrN + 5 2.458150353490, 2.556700024237, 2.650099637268, 2.857049985956, ZrN + 6 2.950024815945, 3.043299733373, 3.275874808536, 3.510100206914, ZrN + 7 3.796424843849, 3.872600393286, 3.946875076964, 4.128024698737, ZrN + 8 4.188224886769, 4.245249961692, 4.326375096862, 4.380824983845, ZrN + 9 4.426149992498, 4.467074815528, 4.531600083841, 4.582900379312, ZrN + A 4.635700107473, 4.689424688780, 4.754424997478, 4.820074701752, ZrN + B 4.959750089408, 5.063999745356, 5.173724917109, 5.304250147452, ZrN + C 5.423724921905, 5.600075380675, 5.789125099551, 5.915299903674, ZrN + D 5.966974827580, 6.000000000000, 9*0.0D+00/ ZrN + DATA K_ZrN/ 070820 + 1 1.08132253D-05, 5.80935644D-02, 1.42669422D-01, 3.59623577D-01, ZrN + 2 8.89514242D-01, 2.10482591D+00, 3.32113568D+00, 4.45209341D+00, ZrN + 3 5.07938203D+00, 5.63352912D+00, 6.50831451D+00, 7.24313456D+00, ZrN + 4 7.82932294D+00, 8.30421286D+00, 8.73879875D+00, 9.05537690D+00, ZrN + 5 9.34419170D+00, 9.56623554D+00, 9.77119791D+00, 1.02000168D+01, ZrN + 6 1.03767914D+01, 1.05428170D+01, 1.09209899D+01, 1.12952176D+01, ZrN + 7 1.18278681D+01, 1.20008797D+01, 1.21853223D+01, 1.26849193D+01, ZrN + 8 1.28595319D+01, 1.30287995D+01, 1.32862559D+01, 1.34806852D+01, ZrN + 9 1.36605418D+01, 1.38365116D+01, 1.41318371D+01, 1.43719554D+01, ZrN + A 1.46149937D+01, 1.48523568D+01, 1.51220892D+01, 1.53738371D+01, ZrN + B 1.58451737D+01, 1.61491280D+01, 1.64346944D+01, 1.67391277D+01, ZrN + C 1.69924492D+01, 1.73346595D+01, 1.76726943D+01, 1.78870509D+01, ZrN + D 1.79729019D+01, 1.80272694D+01, 9*0.0D+00/ ZrN + DATA TK_NOp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NO+ + 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NO+ + 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NO+ + 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NO+ + 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NO+ + 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NO+ + 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NO+ + 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NO+ + 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NO+ + A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NO+ + B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NO+ + C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NO+ + D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NO+ + E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NO+ + DATA K_NOp/ 070820 + 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NO+ + 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NO+ + 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NO+ + 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NO+ + 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NO+ + 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NO+ + 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NO+ + 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NO+ + 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NO+ + A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NO+ + B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NO+ + C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NO+ + D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NO+ + E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NO+ + DATA TK_NSp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NS+ + 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NS+ + 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NS+ + 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NS+ + 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NS+ + 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NS+ + 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NS+ + 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NS+ + 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NS+ + A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NS+ + B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NS+ + C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NS+ + D 11*0.0D+00/ NS+ + DATA K_NSp/ 070820 + 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NS+ + 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NS+ + 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NS+ + 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NS+ + 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NS+ + 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NS+ + 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NS+ + 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NS+ + 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NS+ + A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NS+ + B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NS+ + C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NS+ + D 11*0.0D+00/ NS+ + DATA TK_LiO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, LiO + 2 1.050200142813, 1.128650083505, 1.222074821311, 1.328499894538, LiO + 3 1.402700148499, 1.476099918431, 1.611325164016, 1.776925135160, LiO + 4 1.922050124802, 2.024999611288, 2.132374713366, 2.231799942019, LiO + 5 2.330249981458, 2.527825082580, 2.694974687282, 2.919124890908, LiO + 6 3.118250164456, 3.376899688815, 3.472699877482, 3.569849711700, LiO + 7 3.665224905159, 3.757749761184, 3.823450058157, 3.899049774022, LiO + 8 3.947325170064, 3.995700034488, 4.044324924933, 4.119150013649, LiO + 9 4.158425112789, 4.198550054291, 4.243025237447, 4.285249896388, LiO + A 4.358649872410, 4.390550262857, 4.424049980988, 4.464300014786, LiO + B 4.499675064028, 4.586674752860, 4.647250067366, 4.708400306185, LiO + C 4.776950022875, 4.846749960593, 4.980749700933, 5.196124942553, LiO + D 5.313924754189, 5.433025003050, 5.598325036242, 5.794224909280, LiO + E 5.917224581953, 5.967749793933, 6.000000000000, 4*0.0D+00/ LiO + DATA K_LiO/ 070820 + 1 -1.64009527D-05, 5.18207385D-02, 1.27096074D-01, 3.20353663D-01, LiO + 2 7.93109617D-01, 1.87899336D+00, 2.96578426D+00, 3.98273609D+00, LiO + 3 4.57896821D+00, 5.09388642D+00, 5.88572736D+00, 6.64967916D+00, LiO + 4 7.19205517D+00, 7.52725503D+00, 7.84431182D+00, 8.11378601D+00, LiO + 5 8.36067898D+00, 8.79988955D+00, 9.11241919D+00, 9.44702487D+00, LiO + 6 9.66835291D+00, 9.86778567D+00, 9.92260522D+00, 9.97142610D+00, LiO + 7 1.00172360D+01, 1.00681010D+01, 1.01172096D+01, 1.02030767D+01, LiO + 8 1.02836444D+01, 1.03891947D+01, 1.05199067D+01, 1.07577947D+01, LiO + 9 1.08934440D+01, 1.10358607D+01, 1.11967012D+01, 1.13529995D+01, LiO + A 1.16426428D+01, 1.17806246D+01, 1.19359232D+01, 1.21369415D+01, LiO + B 1.23247708D+01, 1.28091150D+01, 1.31440254D+01, 1.34667513D+01, LiO + C 1.38039940D+01, 1.41191348D+01, 1.46498612D+01, 1.53417620D+01, LiO + D 1.56618287D+01, 1.59581325D+01, 1.63376253D+01, 1.67518909D+01, LiO + E 1.69955634D+01, 1.70923767D+01, 1.71532413D+01, 4*0.0D+00/ LiO + DATA TK_BeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, BeO + 2 1.051874863420, 1.133025183340, 1.230275023304, 1.339925161884, BeO + 3 1.417099996275, 1.495224897742, 1.648200042184, 1.804224816630, BeO + 4 1.965275144780, 2.141425103906, 2.347824908670, 2.564524667487, BeO + 5 2.761749928405, 2.909624894884, 3.084925067575, 3.201650166723, BeO + 6 3.314374693777, 3.408750055401, 3.496550214919, 3.591549899969, BeO + 7 3.681799993095, 3.757599730318, 3.829899943174, 3.997300377036, BeO + 8 4.053750033822, 4.106999958279, 4.188674810109, 4.250075006501, BeO + 9 4.302499781013, 4.357124984096, 4.402400143141, 4.442500101645, BeO + A 4.481599897510, 4.532800229227, 4.589500039283, 4.660199905025, BeO + B 4.730599661762, 4.804700247757, 4.880450053794, 5.020800329653, BeO + C 5.217299768958, 5.337899713179, 5.459125192083, 5.667524537377, BeO + D 5.848825125929, 5.941849971767, 6.000000000000, 8*0.0D+00/ BeO + DATA K_BeO/ 070820 + 1 8.91372697D-05, 5.72183804D-02, 1.41305586D-01, 3.56034027D-01, BeO + 2 8.80383464D-01, 2.08012162D+00, 3.27866444D+00, 4.37898539D+00, BeO + 3 5.02526082D+00, 5.59168417D+00, 6.49908102D+00, 7.22278155D+00, BeO + 4 7.82712054D+00, 8.37963826D+00, 8.92986078D+00, 9.42545592D+00, BeO + 5 9.81532497D+00, 1.00689169D+01, 1.03251035D+01, 1.04687631D+01, BeO + 6 1.05829034D+01, 1.06513091D+01, 1.06843455D+01, 1.06846211D+01, BeO + 7 1.06602759D+01, 1.06347168D+01, 1.06179139D+01, 1.06548893D+01, BeO + 8 1.07023039D+01, 1.07694369D+01, 1.09254039D+01, 1.10902239D+01, BeO + 9 1.12638262D+01, 1.14778892D+01, 1.16827620D+01, 1.18851764D+01, BeO + A 1.20991392D+01, 1.23962774D+01, 1.27335649D+01, 1.31450142D+01, BeO + B 1.35295115D+01, 1.39002882D+01, 1.42429985D+01, 1.47912426D+01, BeO + C 1.54106318D+01, 1.57289184D+01, 1.60154247D+01, 1.64548946D+01, BeO + D 1.68032167D+01, 1.69739482D+01, 1.70784843D+01, 8*0.0D+00/ BeO + DATA TK_BO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021374998886, BO + 2 1.054624808462, 1.140124879068, 1.241699789868, 1.357200085566, BO + 3 1.438575026378, 1.520049967908, 1.669325053474, 1.757525174850, BO + 4 1.843725007847, 1.999274984138, 2.130200059210, 2.264300190946, BO + 5 2.398624839901, 2.544925044840, 2.652900082518, 2.755000120271, BO + 6 2.998025335898, 3.163150264980, 3.334950053438, 3.604474625844, BO + 7 3.712399648560, 3.834100195184, 3.911925267421, 4.000049991427, BO + 8 4.072875170240, 4.173449860061, 4.246550240092, 4.302874859362, BO + 9 4.369324991633, 4.419299919316, 4.456525256419, 4.493600118780, BO + A 4.540099963568, 4.591299936836, 4.662500372469, 4.736499974317, BO + B 4.808675131721, 4.880949962504, 5.048724924680, 5.259575151440, BO + C 5.503524799287, 5.657100176673, 5.822250162947, 5.929200130718, BO + D 6.000000000000, 10*0.0D+00/ BO + DATA K_BO/ 070820 + 1 -2.24461174D-04, 6.19403233D-02, 1.55550557D-01, 3.92164858D-01, BO + 2 9.69847937D-01, 2.29027427D+00, 3.59528266D+00, 4.79922924D+00, BO + 3 5.50337836D+00, 6.11115410D+00, 7.02444560D+00, 7.46920157D+00, BO + 4 7.85193339D+00, 8.44429027D+00, 8.87068567D+00, 9.25713220D+00, BO + 5 9.60404778D+00, 9.94501713D+00, 1.01759496D+01, 1.03796193D+01, BO + 6 1.08061817D+01, 1.10467690D+01, 1.12562642D+01, 1.15149951D+01, BO + 7 1.15995355D+01, 1.16823640D+01, 1.17272830D+01, 1.17718328D+01, BO + 8 1.18114553D+01, 1.19038968D+01, 1.20262963D+01, 1.21598837D+01, BO + 9 1.23642331D+01, 1.25538092D+01, 1.27148124D+01, 1.28893673D+01, BO + A 1.31220435D+01, 1.33858436D+01, 1.37480955D+01, 1.41040672D+01, BO + B 1.44247789D+01, 1.47190827D+01, 1.53096404D+01, 1.59088522D+01, BO + C 1.64699456D+01, 1.67767245D+01, 1.70813756D+01, 1.72691082D+01, BO + D 1.73903720D+01, 10*0.0D+00/ BO + DATA TK_FO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, FO + 2 1.050475096943, 1.129425105441, 1.223574857968, 1.330124937405, FO + 3 1.401475123912, 1.473874872728, 1.614949798654, 1.768824949142, FO + 4 1.922700139231, 2.041774669382, 2.172499651174, 2.291449709812, FO + 5 2.409199983229, 2.639325196343, 2.821850078332, 3.047749709439, FO + 6 3.212524632346, 3.402600148362, 3.522475050452, 3.688749802230, FO + 7 3.800600086742, 3.924350051539, 4.140525251599, 4.219450140443, FO + 8 4.260750090934, 4.299900187470, 4.403874922881, 4.450524914501, FO + 9 4.496675245258, 4.544800052229, 4.606374840770, 4.654874752527, FO + A 4.694249824348, 4.735024646859, 4.816699960933, 4.884800175155, FO + B 4.951775181735, 5.112575177863, 5.285574969124, 5.395800329637, FO + C 5.500749889157, 5.651950022084, 5.824549882587, 5.929825262512, FO + D 5.972674875875, 6.000000000000, 9*0.0D+00/ FO + DATA K_FO/ 070820 + 1 -1.16004974D-05, 5.62988576D-02, 1.38954013D-01, 3.49690174D-01, FO + 2 8.65681236D-01, 2.04961955D+00, 3.23258182D+00, 4.32869989D+00, FO + 3 4.94592603D+00, 5.49336735D+00, 6.37674744D+00, 7.13366807D+00, FO + 4 7.74340385D+00, 8.14665880D+00, 8.54161352D+00, 8.86913686D+00, FO + 5 9.16985303D+00, 9.69535063D+00, 1.00474865D+01, 1.03989129D+01, FO + 6 1.06017637D+01, 1.07895971D+01, 1.08861228D+01, 1.09916924D+01, FO + 7 1.10431843D+01, 1.10877059D+01, 1.11776926D+01, 1.12301895D+01, FO + 8 1.12676815D+01, 1.13143129D+01, 1.15376909D+01, 1.17115694D+01, FO + 9 1.19385930D+01, 1.22285879D+01, 1.26541110D+01, 1.30081155D+01, FO + A 1.32952746D+01, 1.35856438D+01, 1.41320727D+01, 1.45454731D+01, FO + B 1.49144297D+01, 1.56654135D+01, 1.63057824D+01, 1.66471548D+01, FO + C 1.69359420D+01, 1.73045326D+01, 1.76754410D+01, 1.78828576D+01, FO + D 1.79641004D+01, 1.80150696D+01, 9*0.0D+00/ FO + DATA TK_NaO/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, NaO + 2 1.048750148300, 1.124900007433, 1.215575152811, 1.318775138488, NaO + 3 1.456999966483, 1.593300071739, 1.743074851849, 1.891874908146, NaO + 4 1.984275116814, 2.077500338066, 2.252424605461, 2.444924687241, NaO + 5 2.636175037748, 2.846799951540, 3.043374749170, 3.279299857752, NaO + 6 3.497475405677, 3.593274903885, 3.639750274853, 3.685850287772, NaO + 7 3.729074705138, 3.768725185458, 3.850750243073, 3.894200294587, NaO + 8 3.938099916861, 4.002799634809, 4.036625198466, 4.072275189677, NaO + 9 4.120249924767, 4.168149690789, 4.209675096239, 4.252924664801, NaO + A 4.299325056065, 4.358874835777, 4.397175084997, 4.438774787890, NaO + B 4.497225364634, 4.564724636179, 4.615949975758, 4.675200171957, NaO + C 4.735924846663, 4.798699909864, 4.919599988972, 5.026199874896, NaO + D 5.133624934342, 5.242725276028, 5.344675200463, 5.549024968425, NaO + E 5.727599963919, 5.895425376804, 5.959150189276, 6.000000000000, NaO + F 3*0.0D+00/ NaO + DATA K_NaO/ 070820 + 1 -4.19919111D-05, 5.04464275D-02, 1.23528879D-01, 3.10469358D-01, NaO + 2 7.69649316D-01, 1.82693126D+00, 2.89016255D+00, 3.88961000D+00, NaO + 3 4.95541999D+00, 5.77757665D+00, 6.49406653D+00, 7.07174973D+00, NaO + 4 7.38307494D+00, 7.66935113D+00, 8.14504569D+00, 8.58533417D+00, NaO + 5 8.93970756D+00, 9.24075410D+00, 9.44959499D+00, 9.63494167D+00, NaO + 6 9.77109785D+00, 9.82765137D+00, 9.85644372D+00, 9.88771159D+00, NaO + 7 9.92206965D+00, 9.96166168D+00, 1.00932055D+01, 1.02056650D+01, NaO + 8 1.03543387D+01, 1.06235037D+01, 1.07771134D+01, 1.09414563D+01, NaO + 9 1.11597769D+01, 1.13697544D+01, 1.15441851D+01, 1.17196799D+01, NaO + A 1.19049259D+01, 1.21488084D+01, 1.23162490D+01, 1.25117288D+01, NaO + B 1.28100711D+01, 1.31754006D+01, 1.34537850D+01, 1.37655071D+01, NaO + C 1.40670228D+01, 1.43569752D+01, 1.48556211D+01, 1.52407830D+01, NaO + D 1.55908938D+01, 1.59184381D+01, 1.62051040D+01, 1.67322783D+01, NaO + E 1.71453429D+01, 1.74980276D+01, 1.76242681D+01, 1.77032503D+01, NaO + F 3*0.0D+00/ NaO + DATA TK_MgO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020149977184, MgO + 2 1.051474930141, 1.132075161552, 1.227949955666, 1.336450071243, MgO + 3 1.413549922571, 1.492424823841, 1.568325126950, 1.648925064660, MgO + 4 1.810874964351, 1.972649864765, 2.098425049289, 2.223900148417, MgO + 5 2.353324818463, 2.492700275623, 2.595625168278, 2.691124824056, MgO + 6 2.866975180774, 2.946775074254, 3.029049903881, 3.200199842877, MgO + 7 3.272125107963, 3.350725267728, 3.437599990036, 3.628124709878, MgO + 8 3.724500274103, 3.822725180814, 3.903200030863, 3.974050180954, MgO + 9 4.025224680511, 4.075474896115, 4.160399930717, 4.198075135988, MgO + A 4.238999953883, 4.304875277223, 4.375399922599, 4.411075081051, MgO + B 4.447425202424, 4.500799874784, 4.570424776801, 4.627474596369, MgO + C 4.690699741137, 4.758399890194, 4.827200260950, 4.965100121722, MgO + D 5.067300080455, 5.176924847976, 5.304225141976, 5.425850043757, MgO + E 5.602200017791, 5.793549768398, 5.916774657161, 5.967599762382, MgO + F 6.000000000000, 2*0.0D+00/ MgO + DATA K_MgO/ 070820 + 1 4.29487145D-05, 5.58352481D-02, 1.38171098D-01, 3.47861385D-01, MgO + 2 8.60225596D-01, 2.03506615D+00, 3.20265104D+00, 4.28160009D+00, MgO + 3 4.92239003D+00, 5.48975588D+00, 5.96544040D+00, 6.40798371D+00, MgO + 4 7.14679165D+00, 7.74292933D+00, 8.14034411D+00, 8.49459504D+00, MgO + 5 8.82336526D+00, 9.13893876D+00, 9.34616611D+00, 9.51712186D+00, MgO + 6 9.76137034D+00, 9.83094669D+00, 9.87131659D+00, 9.87382054D+00, MgO + 7 9.85714285D+00, 9.83617101D+00, 9.81474128D+00, 9.78865633D+00, MgO + 8 9.79346534D+00, 9.82134580D+00, 9.87518731D+00, 9.96603213D+00, MgO + 9 1.00715360D+01, 1.02139876D+01, 1.05264549D+01, 1.06813357D+01, MgO + A 1.08538085D+01, 1.11366795D+01, 1.14550846D+01, 1.16282182D+01, MgO + B 1.18151348D+01, 1.21068521D+01, 1.25035104D+01, 1.28257698D+01, MgO + C 1.31670131D+01, 1.35068586D+01, 1.38231567D+01, 1.43749745D+01, MgO + D 1.47239570D+01, 1.50535037D+01, 1.53911482D+01, 1.56797945D+01, MgO + E 1.60563991D+01, 1.64263343D+01, 1.66496016D+01, 1.67390391D+01, MgO + F 1.67953510D+01, 2*0.0D+00/ MgO + DATA TK_AlO/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020799988699, AlO + 2 1.053149774246, 1.135500149987, 1.243199827897, 1.363600005671, AlO + 3 1.446825225286, 1.535099862431, 1.612150178895, 1.690250075472, AlO + 4 1.801449943978, 1.912449918657, 2.015475260979, 2.124100146731, AlO + 5 2.381874811390, 2.648274900188, 2.884200052576, 3.059675367294, AlO + 6 3.250999835618, 3.338424823583, 3.430325240616, 3.531250000169, AlO + 7 3.689999600776, 3.768475130462, 3.848475051703, 3.925550099959, AlO + 8 3.992325278949, 4.040374905009, 4.088824909849, 4.166824662213, AlO + 9 4.202425327110, 4.242850266624, 4.302474785306, 4.364999758135, AlO + A 4.398949786278, 4.434575323714, 4.491475083037, 4.548224828693, AlO + B 4.601200188924, 4.672574677867, 4.750674891664, 4.819699739564, AlO + C 4.887824876664, 5.039999971822, 5.250774860175, 5.373875198036, AlO + D 5.493525130251, 5.649099757406, 5.820174741089, 5.928099898761, AlO + E 5.972024919909, 6.000000000000, 5*0.0D+00/ AlO + DATA K_AlO/ 070820 + 1 7.28646460D-05, 5.77288051D-02, 1.43906620D-01, 3.62318915D-01, AlO + 2 8.95217182D-01, 2.10061430D+00, 3.40028431D+00, 4.56064718D+00, AlO + 3 5.22188221D+00, 5.82501685D+00, 6.28572236D+00, 6.70363306D+00, AlO + 4 7.23368917D+00, 7.70551520D+00, 8.10337028D+00, 8.48728223D+00, AlO + 5 9.27132301D+00, 9.91363325D+00, 1.03490406D+01, 1.05993974D+01, AlO + 6 1.08018390D+01, 1.08655110D+01, 1.09111043D+01, 1.09383186D+01, AlO + 7 1.09480396D+01, 1.09457577D+01, 1.09449608D+01, 1.09552279D+01, AlO + 8 1.09863598D+01, 1.10299944D+01, 1.10962505D+01, 1.12481293D+01, AlO + 9 1.13322283D+01, 1.14361565D+01, 1.16048697D+01, 1.18076184D+01, AlO + A 1.19330851D+01, 1.20784092D+01, 1.23382190D+01, 1.26215497D+01, AlO + B 1.28945356D+01, 1.32570325D+01, 1.36316306D+01, 1.39379472D+01, AlO + C 1.42168539D+01, 1.47629019D+01, 1.53779866D+01, 1.56813463D+01, AlO + D 1.59476736D+01, 1.62627804D+01, 1.65804651D+01, 1.67699196D+01, AlO + E 1.68451626D+01, 1.68925976D+01, 5*0.0D+00/ AlO + DATA TK_SiO/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022450017930, SiO + 2 1.057349892274, 1.146400016540, 1.260575125387, 1.391299893611, SiO + 3 1.480625032643, 1.571725198202, 1.662074906573, 1.754475099963, SiO + 4 1.887074870908, 2.014675269251, 2.128874850647, 2.247550400918, SiO + 5 2.504825067948, 2.749875009073, 2.924099998669, 3.055025294649, SiO + 6 3.168949845604, 3.429950282917, 3.570174724502, 3.703575159258, SiO + 7 3.811125226526, 3.913550212489, 3.967299748315, 4.021550215630, SiO + 8 4.068549938370, 4.148749828695, 4.203925105372, 4.259075026603, SiO + 9 4.317525115327, 4.379825084645, 4.446850079470, 4.543374725896, SiO + A 4.591849849451, 4.655024735832, 4.721175069482, 4.808675131721, SiO + B 4.897550022603, 5.074874834897, 5.288300248894, 5.513024909220, SiO + C 5.663750172580, 5.813124894442, 5.926100003368, 5.971375031388, SiO + D 6.000000000000, 10*0.0D+00/ SiO + DATA K_SiO/ 070820 + 1 1.25012257D-04, 6.18267547D-02, 1.56178447D-01, 3.93689484D-01, SiO + 2 9.69865653D-01, 2.26429485D+00, 3.61683503D+00, 4.84313648D+00, SiO + 3 5.53453106D+00, 6.14875422D+00, 6.68765690D+00, 7.18208187D+00, SiO + 4 7.81471762D+00, 8.35835573D+00, 8.80124314D+00, 9.22208354D+00, SiO + 5 1.00054904D+01, 1.05992311D+01, 1.09363458D+01, 1.11473380D+01, SiO + 6 1.13053672D+01, 1.16012691D+01, 1.17364364D+01, 1.18560665D+01, SiO + 7 1.19434860D+01, 1.20033580D+01, 1.20158606D+01, 1.20119992D+01, SiO + 8 1.19993535D+01, 1.19863697D+01, 1.20072882D+01, 1.20631143D+01, SiO + 9 1.21618015D+01, 1.23141321D+01, 1.25368825D+01, 1.29466571D+01, SiO + A 1.31718594D+01, 1.34651553D+01, 1.37599586D+01, 1.41205792D+01, SiO + B 1.44504496D+01, 1.50121824D+01, 1.55612319D+01, 1.60428251D+01, SiO + C 1.63306562D+01, 1.65975718D+01, 1.67907354D+01, 1.68665067D+01, SiO + D 1.69139968D+01, 10*0.0D+00/ SiO + DATA TK_PO/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020699986928, PO + 2 1.052874767867, 1.135650124600, 1.234275109623, 1.345574794949, PO + 3 1.421850113011, 1.499274975139, 1.651150115950, 1.810274949707, PO + 4 1.968650021775, 2.099650314788, 2.238575011376, 2.375549913920, PO + 5 2.504199940017, 2.831275203168, 3.030599872069, 3.265800205267, PO + 6 3.368050202079, 3.468950026307, 3.645775311081, 3.779349853259, PO + 7 3.905524848370, 3.986725034953, 4.065224616869, 4.139000128047, PO + 8 4.210150016644, 4.262499802365, 4.316299857137, 4.369899889818, PO + 9 4.421774771800, 4.477000046821, 4.534025009665, 4.588274784240, PO + A 4.668674796438, 4.754224955416, 4.825449885997, 4.893500134963, PO + B 5.060000432772, 5.253324749686, 5.489149910489, 5.645175421530, PO + C 5.819274828495, 5.927824840772, 5.971899941347, 6.000000000000, PO + D 11*0.0D+00/ PO + DATA K_PO/ 070820 + 1 -6.00600824D-05, 5.78182313D-02, 1.44558198D-01, 3.64662974D-01, PO + 2 9.01007305D-01, 2.12663770D+00, 3.34030476D+00, 4.45232103D+00, PO + 3 5.08789405D+00, 5.64738576D+00, 6.54686822D+00, 7.28313394D+00, PO + 4 7.87607317D+00, 8.29530200D+00, 8.68921897D+00, 9.03759998D+00, PO + 5 9.33441172D+00, 9.96641350D+00, 1.02645812D+01, 1.05408198D+01, PO + 6 1.06405936D+01, 1.07312518D+01, 1.08877253D+01, 1.10203690D+01, PO + 7 1.11593310D+01, 1.12477209D+01, 1.13255969D+01, 1.13944758D+01, PO + 8 1.14733088D+01, 1.15549571D+01, 1.16726707D+01, 1.18323823D+01, PO + 9 1.20306952D+01, 1.22852511D+01, 1.25813155D+01, 1.28769183D+01, PO + A 1.33105870D+01, 1.37420847D+01, 1.40704855D+01, 1.43579098D+01, PO + B 1.49652359D+01, 1.55369317D+01, 1.61033086D+01, 1.64260243D+01, PO + C 1.67542989D+01, 1.69469280D+01, 1.70231146D+01, 1.70711589D+01, PO + D 11*0.0D+00/ PO + DATA TK_SO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, SO + 2 1.053474781785, 1.137174866501, 1.237075168446, 1.349424902573, SO + 3 1.426749888726, 1.504675116888, 1.658424796237, 1.824224961564, SO + 4 1.988749973555, 2.108924839806, 2.235324741096, 2.344050053772, SO + 5 2.452675297841, 2.692550108121, 2.878949882152, 3.137099868472, SO + 6 3.373025324180, 3.525524724083, 3.705700072088, 3.821374978620, SO + 7 3.926050019013, 4.015800210289, 4.100200362366, 4.143150052905, SO + 8 4.184175247785, 4.269375321543, 4.309800362202, 4.351875077469, SO + 9 4.394700397033, 4.435650310485, 4.478049875988, 4.521400217545, SO + A 4.586049851325, 4.660750016806, 4.736024868864, 4.820024690563, SO + B 4.905799896632, 5.068100019805, 5.268875215324, 5.393025040278, SO + C 5.507824766410, 5.656375020073, 5.816950011097, 5.927249813512, SO + D 5.971674979936, 6.000000000000, 9*0.0D+00/ SO + DATA K_SO/ 070820 + 1 6.72389247D-05, 6.05122417D-02, 1.50619005D-01, 3.79137532D-01, SO + 2 9.36575674D-01, 2.20766478D+00, 3.46499123D+00, 4.60956054D+00, SO + 3 5.26477427D+00, 5.83626304D+00, 6.75786668D+00, 7.52893387D+00, SO + 4 8.14397058D+00, 8.53100225D+00, 8.89962003D+00, 9.19368548D+00, SO + 5 9.47049358D+00, 1.00225576D+01, 1.03847412D+01, 1.07806876D+01, SO + 6 1.10441957D+01, 1.11697735D+01, 1.12828764D+01, 1.13426006D+01, SO + 7 1.13887908D+01, 1.14179899D+01, 1.14341481D+01, 1.14408898D+01, SO + 8 1.14507801D+01, 1.15079131D+01, 1.15672175D+01, 1.16604586D+01, SO + 9 1.17926046D+01, 1.19541152D+01, 1.21529461D+01, 1.23807554D+01, SO + A 1.27441093D+01, 1.31659516D+01, 1.35683997D+01, 1.39783692D+01, SO + B 1.43527284D+01, 1.49527778D+01, 1.55450055D+01, 1.58526545D+01, SO + C 1.61089262D+01, 1.64110063D+01, 1.67109114D+01, 1.69055696D+01, SO + D 1.69819648D+01, 1.70301563D+01, 9*0.0D+00/ SO + DATA TK_ClO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, ClO + 2 1.052249800869, 1.134150212544, 1.231000043672, 1.340450170659, ClO + 3 1.418975049482, 1.499024969266, 1.576174837381, 1.660199839100, ClO + 4 1.736625174803, 1.818500158289, 1.970249801806, 2.141775050620, ClO + 5 2.393875215706, 2.548849946951, 2.706300200234, 2.917474551802, ClO + 6 3.159174973428, 3.432324916957, 3.545000067801, 3.655649864662, ClO + 7 3.793324728656, 3.912050294901, 4.005550011070, 4.097599867687, ClO + 8 4.138024919464, 4.176599928947, 4.216199958931, 4.252924664801, ClO + 9 4.293824812273, 4.336649766979, 4.378774859581, 4.419775015239, ClO + A 4.459900066851, 4.498225304224, 4.566899981850, 4.642374937590, ClO + B 4.717849793909, 4.799500080844, 4.883249841130, 5.035775023393, ClO + C 5.146975135969, 5.267474933613, 5.385075221754, 5.505724992884, ClO + D 5.701900221280, 5.857500074623, 5.945599821164, 6.000000000000, ClO + E 7*0.0D+00/ ClO + DATA K_ClO/ 070820 + 1 -4.80467445D-05, 5.92845032D-02, 1.47984243D-01, 3.72276282D-01, ClO + 2 9.20296072D-01, 2.17505827D+00, 3.41055641D+00, 4.54690270D+00, ClO + 3 5.22576164D+00, 5.82250522D+00, 6.32185473D+00, 6.79583548D+00, ClO + 4 7.17484608D+00, 7.53591951D+00, 8.10935239D+00, 8.64393705D+00, ClO + 5 9.26459730D+00, 9.57154579D+00, 9.84017890D+00, 1.01455317D+01, ClO + 6 1.04283984D+01, 1.06740366D+01, 1.07553952D+01, 1.08243905D+01, ClO + 7 1.08928098D+01, 1.09319908D+01, 1.09490441D+01, 1.09594335D+01, ClO + 8 1.09659357D+01, 1.09769124D+01, 1.09976963D+01, 1.10315604D+01, ClO + 9 1.10946688D+01, 1.12001442D+01, 1.13511204D+01, 1.15440921D+01, ClO + A 1.17712283D+01, 1.20143616D+01, 1.24824844D+01, 1.29975916D+01, ClO + B 1.34781213D+01, 1.39434673D+01, 1.43607934D+01, 1.49861666D+01, ClO + C 1.53567841D+01, 1.57000360D+01, 1.59924288D+01, 1.62609503D+01, ClO + D 1.66513277D+01, 1.69339874D+01, 1.70868249D+01, 1.71791827D+01, ClO + E 7*0.0D+00/ ClO + DATA TK_KO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, KO + 2 1.050175146983, 1.128775087043, 1.221374814150, 1.326899857840, KO + 3 1.400700108464, 1.476574929038, 1.551574931472, 1.631000135190, KO + 4 1.784599827991, 1.926374959408, 2.059325285098, 2.220575154147, KO + 5 2.352974877959, 2.541699678177, 2.690199627120, 2.861950058378, KO + 6 3.031124983017, 3.252724632247, 3.348525080870, 3.446575020666, KO + 7 3.542724579855, 3.634750160639, 3.679825259104, 3.718875014934, KO + 8 3.800800053087, 3.849850338247, 3.897100096082, 3.956450245974, KO + 9 4.003674819882, 4.058150015781, 4.113475037690, 4.181849993845, KO + A 4.246300186553, 4.295749939596, 4.352874916305, 4.393025038843, KO + B 4.436875114586, 4.504600023877, 4.572350185614, 4.627174642915, KO + C 4.684025219426, 4.748275287404, 4.813249878408, 4.947725196678, KO + D 5.129975122719, 5.369100023614, 5.580124965813, 5.770650331812, KO + E 5.909649915946, 5.964750098411, 6.000000000000, 4*0.0D+00/ KO + DATA K_KO/ 070820 + 1 4.75750096D-05, 5.59895962D-02, 1.37220533D-01, 3.45739016D-01, KO + 2 8.55235605D-01, 2.02739959D+00, 3.18668940D+00, 4.27116026D+00, KO + 3 4.90813091D+00, 5.47747265D+00, 5.96866905D+00, 6.42415981D+00, KO + 4 7.15767468D+00, 7.70779009D+00, 8.14150204D+00, 8.57338793D+00, KO + 5 8.85337750D+00, 9.15304994D+00, 9.32947615D+00, 9.49251218D+00, KO + 6 9.62610256D+00, 9.77677176D+00, 9.83658363D+00, 9.89650240D+00, KO + 7 9.95725986D+00, 1.00246146D+01, 1.00659129D+01, 1.01101464D+01, KO + 8 1.02469003D+01, 1.03692299D+01, 1.05183186D+01, 1.07393981D+01, KO + 9 1.09299589D+01, 1.11529863D+01, 1.13740943D+01, 1.16337986D+01, KO + A 1.18662664D+01, 1.20422914D+01, 1.22540395D+01, 1.24154725D+01, KO + B 1.26084973D+01, 1.29404037D+01, 1.32970294D+01, 1.35872846D+01, KO + C 1.38792587D+01, 1.41918958D+01, 1.44871214D+01, 1.50349682D+01, KO + D 1.56668655D+01, 1.63542119D+01, 1.68623822D+01, 1.72640606D+01, KO + E 1.75322494D+01, 1.76340446D+01, 1.76980166D+01, 4*0.0D+00/ KO + DATA TK_CaO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CaO + 2 1.050600076092, 1.129700113224, 1.224149875250, 1.330999954829, CaO + 3 1.404125178115, 1.478124965865, 1.624349987912, 1.781624938192, CaO + 4 1.938725027482, 2.053224920885, 2.170774931041, 2.276049851216, CaO + 5 2.380275080349, 2.526049839555, 2.683375068147, 2.972424867632, CaO + 6 3.073225100491, 3.175750063980, 3.275549740188, 3.358949828469, CaO + 7 3.423524889431, 3.488574994351, 3.575074816915, 3.662525377273, CaO + 8 3.782600250602, 3.835849904129, 3.888099934403, 3.931949973441, CaO + 9 3.970600168369, 4.034649918555, 4.081550256831, 4.127849660671, CaO + A 4.177074849944, 4.221924935021, 4.266300130741, 4.358074966029, CaO + B 4.393600161804, 4.432524886140, 4.467349769161, 4.500424938256, CaO + C 4.573225094847, 4.630500041967, 4.689849617333, 4.757599723201, CaO + D 4.826475105612, 4.963424818386, 5.169124880020, 5.297374685700, CaO + E 5.419950062831, 5.599325249520, 5.793974857101, 5.917149594488, CaO + F 5.967749793933, 6.000000000000, 1*0.0D+00/ CaO + DATA K_CaO/ 070820 + 1 1.04525359D-05, 5.53726964D-02, 1.35990068D-01, 3.41960371D-01, CaO + 2 8.46453554D-01, 2.00341226D+00, 3.16094011D+00, 4.23321901D+00, CaO + 3 4.84959331D+00, 5.39353757D+00, 6.28003203D+00, 7.02664924D+00, CaO + 4 7.62799226D+00, 8.00410691D+00, 8.35029445D+00, 8.63210826D+00, CaO + 5 8.88745928D+00, 9.20643183D+00, 9.50136971D+00, 9.92177980D+00, CaO + 6 1.00373334D+01, 1.01402860D+01, 1.02230352D+01, 1.02716112D+01, CaO + 7 1.02907346D+01, 1.02913051D+01, 1.02682647D+01, 1.02383548D+01, CaO + 8 1.02495239D+01, 1.02967029D+01, 1.03796782D+01, 1.04805940D+01, CaO + 9 1.05921903D+01, 1.08132568D+01, 1.09921129D+01, 1.11736188D+01, CaO + A 1.13661601D+01, 1.15391016D+01, 1.17087412D+01, 1.20721828D+01, CaO + B 1.22260909D+01, 1.24076545D+01, 1.25818617D+01, 1.27560547D+01, CaO + C 1.31559306D+01, 1.34706195D+01, 1.37844791D+01, 1.41203290D+01, CaO + D 1.44346918D+01, 1.49827377D+01, 1.56499090D+01, 1.59963060D+01, CaO + E 1.62914657D+01, 1.66770772D+01, 1.70521565D+01, 1.72734473D+01, CaO + F 1.73616339D+01, 1.74171337D+01, 1*0.0D+00/ CaO + DATA TK_ScO/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022200013501, ScO + 2 1.056724872297, 1.145700000772, 1.251575049025, 1.370249888353, ScO + 3 1.463200114928, 1.557074873254, 1.645349992055, 1.734525127089, ScO + 4 1.818875166840, 1.902425130537, 1.979449992733, 2.057224941263, ScO + 5 2.191674948422, 2.323325103499, 2.604474632073, 2.801549928088, ScO + 6 3.018625160486, 3.207025347673, 3.365324818990, 3.501899668569, ScO + 7 3.646650161406, 3.722349864201, 3.799675119125, 3.897225074148, ScO + 8 4.022575045412, 4.117700256616, 4.204674980168, 4.279274861110, ScO + 9 4.358599880551, 4.421774771800, 4.461599779661, 4.500025005960, ScO + A 4.548874965586, 4.604424631003, 4.680675192041, 4.756199918689, ScO + B 4.849000161069, 4.944799740981, 5.113025102514, 5.304775262457, ScO + C 5.491450080787, 5.646550187352, 5.827850270667, 5.931050128548, ScO + D 5.973149977475, 6.000000000000, 9*0.0D+00/ ScO + DATA K_ScO/ 070820 + 1 8.76196546D-05, 6.28119424D-02, 1.59231276D-01, 4.01595101D-01, ScO + 2 9.89889474D-01, 2.32452766D+00, 3.62627481D+00, 4.79420735D+00, ScO + 3 5.54078703D+00, 6.17696506D+00, 6.68920814D+00, 7.14060957D+00, ScO + 4 7.52087465D+00, 7.86399528D+00, 8.15787613D+00, 8.43727474D+00, ScO + 5 8.88585143D+00, 9.28626002D+00, 1.00124760D+01, 1.04138144D+01, ScO + 6 1.07598725D+01, 1.09930407D+01, 1.11527566D+01, 1.12756887D+01, ScO + 7 1.14148155D+01, 1.15023276D+01, 1.16058356D+01, 1.17542714D+01, ScO + 8 1.19646518D+01, 1.21329822D+01, 1.22920694D+01, 1.24392027D+01, ScO + 9 1.26280439D+01, 1.28234831D+01, 1.29718525D+01, 1.31316017D+01, ScO + A 1.33515284D+01, 1.36126644D+01, 1.39695948D+01, 1.43061023D+01, ScO + B 1.46872757D+01, 1.50424652D+01, 1.55826958D+01, 1.60955288D+01, ScO + C 1.65191518D+01, 1.68318454D+01, 1.71667856D+01, 1.73470259D+01, ScO + D 1.74188914D+01, 1.74642873D+01, 9*0.0D+00/ ScO + DATA TK_TiO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, TiO + 2 1.053499782365, 1.136824925737, 1.235525131770, 1.351874958946, TiO + 3 1.484500130156, 1.639299850977, 1.798575153889, 1.953724883041, TiO + 4 2.053625006058, 2.156725121680, 2.259200059782, 2.356499861152, TiO + 5 2.609099802089, 2.777450132079, 2.955700074342, 3.117625269184, TiO + 6 3.250574906405, 3.422799734110, 3.550775068830, 3.644025241838, TiO + 7 3.735774816918, 3.928149924424, 4.061150225794, 4.116575100761, TiO + 8 4.173099784416, 4.223750107013, 4.272475055381, 4.352050050148, TiO + 9 4.385525133258, 4.420824926410, 4.461649771209, 4.500050001728, TiO + A 4.551100013392, 4.608224967594, 4.684225263466, 4.761000053586, TiO + B 4.844550169137, 4.928875071732, 5.120525004293, 5.297799726051, TiO + C 5.479749571726, 5.640750222372, 5.827825274564, 5.931025132616, TiO + D 5.973149977475, 6.000000000000, 9*0.0D+00/ TiO + DATA K_TiO/ 070820 + 1 3.18791576D-05, 6.12421516D-02, 1.52489182D-01, 3.83896507D-01, TiO + 2 9.48779757D-01, 2.23039118D+00, 3.49011515D+00, 4.68797429D+00, TiO + 3 5.76080398D+00, 6.71965406D+00, 7.47378100D+00, 8.06307062D+00, TiO + 4 8.39516508D+00, 8.71230730D+00, 9.00806991D+00, 9.27326751D+00, TiO + 5 9.88641494D+00, 1.02257514D+01, 1.05227376D+01, 1.07437351D+01, TiO + 6 1.08994853D+01, 1.10875620D+01, 1.12355853D+01, 1.13561090D+01, TiO + 7 1.14882776D+01, 1.18067404D+01, 1.20484192D+01, 1.21506171D+01, TiO + 8 1.22547977D+01, 1.23492125D+01, 1.24441618D+01, 1.26238561D+01, TiO + 9 1.27156966D+01, 1.28265630D+01, 1.29736095D+01, 1.31284580D+01, TiO + A 1.33519624D+01, 1.36132585D+01, 1.39587619D+01, 1.42904648D+01, TiO + B 1.46247194D+01, 1.49332451D+01, 1.55393361D+01, 1.60063916D+01, TiO + C 1.64182821D+01, 1.67424461D+01, 1.70868127D+01, 1.72663351D+01, TiO + D 1.73379862D+01, 1.73832280D+01, 9*0.0D+00/ TiO + DATA TK_VO/ 070820 + 1 1.000000000000, 1.003500068803, 1.008950204268, 1.022850030735, VO + 2 1.058374916452, 1.150025097841, 1.258925189980, 1.380525115998, VO + 3 1.475424903357, 1.572575197676, 1.660899864290, 1.747749954526, VO + 4 1.840150151337, 1.930449835661, 2.015700223989, 2.102275001917, VO + 5 2.234974679934, 2.359899663018, 2.613325055264, 2.771025303424, VO + 6 2.970000270844, 3.143350101545, 3.297499660375, 3.490399846608, VO + 7 3.634750160639, 3.821474999976, 3.958750260095, 4.060600310650, VO + 8 4.159199981455, 4.209125188163, 4.260650107423, 4.353099878152, VO + 9 4.389025141911, 4.428575002101, 4.491750142602, 4.549375070889, VO + A 4.604499618260, 4.674975201448, 4.754124934384, 4.838174763648, VO + B 4.922949750782, 5.112150114863, 5.304725251504, 5.495725026663, VO + C 5.648749816064, 5.826925206699, 5.930950144821, 6.000000000000, VO + D 11*0.0D+00/ VO + DATA K_VO/ 070820 + 1 6.54564387D-05, 6.26040767D-02, 1.59064179D-01, 4.00127125D-01, VO + 2 9.85224808D-01, 2.30970877D+00, 3.59355061D+00, 4.73627760D+00, VO + 3 5.46269756D+00, 6.08999561D+00, 6.58052051D+00, 7.00618070D+00, VO + 4 7.41300563D+00, 7.77722674D+00, 8.09917266D+00, 8.40988284D+00, VO + 5 8.86159979D+00, 9.26285957D+00, 9.99332185D+00, 1.03780595D+01, VO + 6 1.07892282D+01, 1.10944885D+01, 1.13318020D+01, 1.15888693D+01, VO + 7 1.17611894D+01, 1.19875523D+01, 1.21786319D+01, 1.23363078D+01, VO + 8 1.24970396D+01, 1.25813011D+01, 1.26729978D+01, 1.28692522D+01, VO + 9 1.29656159D+01, 1.30894369D+01, 1.33258106D+01, 1.35723641D+01, VO + A 1.38207649D+01, 1.41375977D+01, 1.44768262D+01, 1.48099449D+01, VO + B 1.51166496D+01, 1.57073810D+01, 1.62045997D+01, 1.66253048D+01, VO + C 1.69266578D+01, 1.72505340D+01, 1.74300925D+01, 1.75463625D+01, VO + D 11*0.0D+00/ VO + DATA TK_CrO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CrO + 2 1.050575080262, 1.129675112516, 1.224199876752, 1.331074956322, CrO + 3 1.402475143844, 1.474849891048, 1.615274796349, 1.766199897142, CrO + 4 1.918925045081, 2.047699689456, 2.182499886938, 2.310275382841, CrO + 5 2.429350154681, 2.705925123405, 2.853249823364, 3.005150085385, CrO + 6 3.117525285940, 3.224450274809, 3.402925093227, 3.531550065061, CrO + 7 3.623200307239, 3.706700276977, 3.805550202132, 3.878774852105, CrO + 8 3.938049925131, 3.995149916736, 4.074749837124, 4.165524876662, CrO + 9 4.218424922685, 4.271225254261, 4.338899910028, 4.404449821495, CrO + A 4.446975106199, 4.485774830574, 4.543749811773, 4.592849818334, CrO + B 4.652575156321, 4.710999880844, 4.781475041192, 4.852524955801, CrO + C 5.004349967038, 5.196775080746, 5.320774865842, 5.438299866181, CrO + D 5.611975074365, 5.803474978461, 5.920999915439, 5.969275114709, CrO + E 6.000000000000, 6*0.0D+00/ CrO + DATA K_CrO/ 070820 + 1 -3.22929855D-05, 5.50632345D-02, 1.35292601D-01, 3.40273664D-01, CrO + 2 8.41962585D-01, 1.99353477D+00, 3.14664172D+00, 4.21428900D+00, CrO + 3 4.81441683D+00, 5.34658700D+00, 6.20339847D+00, 6.93046905D+00, CrO + 4 7.52609400D+00, 7.95366047D+00, 8.34914229D+00, 8.68556333D+00, CrO + 5 8.96993617D+00, 9.52665408D+00, 9.76455371D+00, 9.97084532D+00, CrO + 6 1.01014522D+01, 1.02120976D+01, 1.03839557D+01, 1.05174906D+01, CrO + 7 1.06257431D+01, 1.07373047D+01, 1.08928583D+01, 1.10320056D+01, CrO + 8 1.11628731D+01, 1.13043186D+01, 1.15223858D+01, 1.17906165D+01, CrO + 9 1.19533473D+01, 1.21218899D+01, 1.23557719D+01, 1.26173489D+01, CrO + A 1.28114528D+01, 1.30045903D+01, 1.33131072D+01, 1.35820381D+01, CrO + B 1.39051543D+01, 1.42079362D+01, 1.45493642D+01, 1.48653721D+01, CrO + C 1.54523424D+01, 1.60571446D+01, 1.63862242D+01, 1.66659625D+01, CrO + D 1.70369343D+01, 1.74047820D+01, 1.76156838D+01, 1.76998333D+01, CrO + E 1.77527435D+01, 6*0.0D+00/ CrO + DATA TK_MnO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MnO + 2 1.050425105283, 1.129200099072, 1.223174845946, 1.329799929532, MnO + 3 1.403700169282, 1.476599929596, 1.610400147334, 1.774725087413, MnO + 4 1.919450060017, 2.023599843908, 2.132874775569, 2.233649902416, MnO + 5 2.334125182113, 2.538900148588, 2.700399894314, 2.889600265232, MnO + 6 3.077825301431, 3.328900113494, 3.410850014519, 3.496875281942, MnO + 7 3.584975048578, 3.669800019093, 3.790099961011, 3.845100253467, MnO + 8 3.902575133052, 3.964325013249, 4.020325418707, 4.105049558994, MnO + 9 4.184875399314, 4.240399878022, 4.287725333302, 4.351550128209, MnO + A 4.401224882452, 4.443424947071, 4.483599902366, 4.540524885996, MnO + B 4.603824732951, 4.653549985148, 4.705925121265, 4.773724820637, MnO + C 4.842449744496, 4.993725087596, 5.191199840615, 5.314499657260, MnO + D 5.434475323374, 5.647425038330, 5.809550336930, 5.928725030555, MnO + E 5.972074911334, 6.000000000000, 5*0.0D+00/ MnO + DATA K_MnO/ 070820 + 1 -2.28676108D-05, 5.52093665D-02, 1.36282716D-01, 3.42565461D-01, MnO + 2 8.48353128D-01, 2.00769343D+00, 3.16730414D+00, 4.24519000D+00, MnO + 3 4.87221314D+00, 5.41163268D+00, 6.23697959D+00, 7.03306944D+00, MnO + 4 7.59787980D+00, 7.94973163D+00, 8.28244934D+00, 8.56259062D+00, MnO + 5 8.81995953D+00, 9.28221330D+00, 9.58878763D+00, 9.88552803D+00, MnO + 6 1.01225669D+01, 1.03696088D+01, 1.04373677D+01, 1.05038026D+01, MnO + 7 1.05699251D+01, 1.06381081D+01, 1.07654795D+01, 1.08462802D+01, MnO + 8 1.09513917D+01, 1.10897807D+01, 1.12371100D+01, 1.14920161D+01, MnO + 9 1.17556751D+01, 1.19480241D+01, 1.21188856D+01, 1.23672361D+01, MnO + A 1.25833818D+01, 1.27867246D+01, 1.29963481D+01, 1.33120540D+01, MnO + B 1.36715696D+01, 1.39486656D+01, 1.42287699D+01, 1.45686307D+01, MnO + C 1.48853138D+01, 1.54904166D+01, 1.61273803D+01, 1.64607013D+01, MnO + D 1.67504494D+01, 1.72043497D+01, 1.75140242D+01, 1.77281187D+01, MnO + E 1.78037834D+01, 1.78519857D+01, 5*0.0D+00/ MnO + DATA TK_FeO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, FeO + 2 1.051324955161, 1.131525150993, 1.227899954204, 1.336700074900, FeO + 3 1.409249829071, 1.481875069175, 1.622599936272, 1.776150117749, FeO + 4 1.930049826220, 2.064999592864, 2.215250113188, 2.337499629623, FeO + 5 2.458800238503, 2.584250168693, 2.794549968538, 2.941524908528, FeO + 6 3.107625064084, 3.205224972775, 3.302324799749, 3.528749945511, FeO + 7 3.701875201837, 3.829774963730, 3.959925059537, 4.063649811150, FeO + 8 4.133975019992, 4.197575221985, 4.241175042971, 4.282975198240, FeO + 9 4.345550180432, 4.400399699415, 4.442400080380, 4.481974977557, FeO + A 4.537075293443, 4.602699924104, 4.659824891764, 4.719325113101, FeO + B 4.790574871616, 4.862725164086, 5.017824982684, 5.123500255997, FeO + C 5.237325148576, 5.366725131697, 5.498625233888, 5.641275130617, FeO + D 5.809050228514, 5.924400058561, 5.970575168592, 6.000000000000, FeO + E 7*0.0D+00/ FeO + DATA K_FeO/ 070820 + 1 1.03126664D-04, 5.62908003D-02, 1.38773404D-01, 3.49108486D-01, FeO + 2 8.63979801D-01, 2.04203810D+00, 3.22457854D+00, 4.31362633D+00, FeO + 3 4.92280981D+00, 5.45562861D+00, 6.31213660D+00, 7.04887493D+00, FeO + 4 7.64613948D+00, 8.09245677D+00, 8.53373510D+00, 8.86426631D+00, FeO + 5 9.17456874D+00, 9.47870160D+00, 9.94082893D+00, 1.02187623D+01, FeO + 6 1.04834373D+01, 1.06151771D+01, 1.07309982D+01, 1.09645009D+01, FeO + 7 1.11441358D+01, 1.13057355D+01, 1.15199986D+01, 1.17380366D+01, FeO + 8 1.19099568D+01, 1.20796686D+01, 1.22033021D+01, 1.23285700D+01, FeO + 9 1.25346803D+01, 1.27430199D+01, 1.29243530D+01, 1.31118417D+01, FeO + A 1.33923417D+01, 1.37379722D+01, 1.40339633D+01, 1.43281755D+01, FeO + B 1.46561447D+01, 1.49599291D+01, 1.55246717D+01, 1.58517027D+01, FeO + C 1.61630840D+01, 1.64770797D+01, 1.67642570D+01, 1.70476889D+01, FeO + D 1.73557175D+01, 1.75562758D+01, 1.76346109D+01, 1.76840325D+01, FeO + E 7*0.0D+00/ FeO + DATA TK_NiO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, NiO + 2 1.055049818759, 1.141199898656, 1.244849875204, 1.360900152895, NiO + 3 1.443025129018, 1.525850118500, 1.605300027865, 1.689625058374, NiO + 4 1.846774840064, 2.003299755280, 2.117575277863, 2.230149580211, NiO + 5 2.383950004652, 2.545899920294, 2.742175242886, 2.883924995149, NiO + 6 3.066924997475, 3.270275414922, 3.423974985836, 3.584875065627, NiO + 7 3.688874782085, 3.774724663282, 3.864899801256, 3.938974772132, NiO + 8 4.005425031312, 4.109024814613, 4.187000093496, 4.256074952126, NiO + 9 4.348750113659, 4.398474865720, 4.440699718885, 4.482450078949, NiO + A 4.540724849492, 4.607925019210, 4.668149681535, 4.730874723728, NiO + B 4.808925184884, 4.887249847757, 5.069974695235, 5.260400173624, NiO + C 5.383274862985, 5.498425264866, 5.660624985802, 5.813849777096, NiO + D 5.926124999240, 5.971375031388, 6.000000000000, 8*0.0D+00/ NiO + DATA K_NiO/ 070820 + 1 2.75411358D-05, 6.65540111D-02, 1.67675889D-01, 4.22926318D-01, NiO + 2 1.04312525D+00, 2.45122602D+00, 3.84424323D+00, 5.09491443D+00, NiO + 3 5.82370960D+00, 6.45330626D+00, 6.97518768D+00, 7.45722743D+00, NiO + 4 8.20608740D+00, 8.81962785D+00, 9.21288948D+00, 9.56622630D+00, NiO + 5 9.99981359D+00, 1.03968089D+01, 1.08041269D+01, 1.10580824D+01, NiO + 6 1.13479053D+01, 1.16275385D+01, 1.18110602D+01, 1.19766081D+01, NiO + 7 1.20677631D+01, 1.21341506D+01, 1.21993175D+01, 1.22557354D+01, NiO + 8 1.23155028D+01, 1.24416891D+01, 1.25726767D+01, 1.27185188D+01, NiO + 9 1.29704762D+01, 1.31426597D+01, 1.33131591D+01, 1.35023003D+01, NiO + A 1.37909167D+01, 1.41381553D+01, 1.44447874D+01, 1.47490141D+01, NiO + B 1.50997301D+01, 1.54195830D+01, 1.60551944D+01, 1.65911871D+01, NiO + C 1.68885772D+01, 1.71421509D+01, 1.74686865D+01, 1.77533017D+01, NiO + D 1.79512501D+01, 1.80290372D+01, 1.80777336D+01, 8*0.0D+00/ NiO + DATA TK_CuO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, CuO + 2 1.050225138643, 1.128850089166, 1.221824818753, 1.327699873002, CuO + 3 1.401800130390, 1.477699954869, 1.628025076895, 1.775450102022, CuO + 4 1.921950122405, 2.059950417985, 2.198475051059, 2.553600010081, CuO + 5 2.919374943695, 3.194374804573, 3.372225350943, 3.564074723965, CuO + 6 3.630824983321, 3.702825280622, 3.791074794844, 3.877974677688, CuO + 7 3.963674867263, 4.043899832126, 4.096375028204, 4.144900433330, CuO + 8 4.224850343076, 4.277350129256, 4.365649902864, 4.414725013972, CuO + 9 4.462899713586, 4.538125285975, 4.586899717412, 4.644750390938, CuO + A 4.705249980720, 4.779599800135, 4.854974546942, 5.018650168508, CuO + B 5.116950181148, 5.225825244788, 5.356674891008, 5.481999959403, CuO + C 5.639125159297, 5.806725020971, 5.923299826816, 5.970125245770, CuO + D 6.000000000000, 10*0.0D+00/ CuO + DATA K_CuO/ 070820 + 1 -4.63628251D-05, 5.32215039D-02, 1.30572392D-01, 3.29147244D-01, CuO + 2 8.15222791D-01, 1.93260924D+00, 3.04259397D+00, 4.08095690D+00, CuO + 3 4.69187824D+00, 5.23654990D+00, 6.12303097D+00, 6.80769008D+00, CuO + 4 7.36198744D+00, 7.80056698D+00, 8.17602248D+00, 8.90129769D+00, CuO + 5 9.38126967D+00, 9.62637583D+00, 9.75038426D+00, 9.87293877D+00, CuO + 6 9.91928208D+00, 9.97403764D+00, 1.00485387D+01, 1.01304881D+01, CuO + 7 1.02254906D+01, 1.03422819D+01, 1.04437358D+01, 1.05605167D+01, CuO + 8 1.08035735D+01, 1.09950751D+01, 1.13741918D+01, 1.16207908D+01, CuO + 9 1.18890149D+01, 1.23456927D+01, 1.26512432D+01, 1.30081011D+01, CuO + A 1.33646352D+01, 1.37716750D+01, 1.41469861D+01, 1.48423389D+01, CuO + B 1.51933469D+01, 1.55358069D+01, 1.58962865D+01, 1.62013795D+01, CuO + C 1.65431211D+01, 1.68721466D+01, 1.70856889D+01, 1.71687457D+01, CuO + D 1.72210375D+01, 10*0.0D+00/ CuO + DATA TK_GaO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, GaO + 2 1.051149984351, 1.131100142834, 1.227024934588, 1.335550058079, GaO + 3 1.409599839033, 1.483850116274, 1.628650087740, 1.779850215302, GaO + 4 1.932049873423, 2.062425000898, 2.192400103767, 2.375199973723, GaO + 5 2.527500137634, 2.622225355852, 2.709650110665, 2.918874838120, GaO + 6 3.075174848641, 3.231274803420, 3.467049792113, 3.678650002960, GaO + 7 3.763374984532, 3.853574778879, 3.924775141418, 3.984699698419, GaO + 8 4.037150308090, 4.079724980223, 4.120074887284, 4.181750010560, GaO + 9 4.246350197261, 4.297349664762, 4.365924964096, 4.422374674151, GaO + A 4.459300167257, 4.495274941392, 4.538900160257, 4.589325002848, GaO + B 4.653425007093, 4.718499934570, 4.780549849331, 4.838349803111, GaO + C 5.012074880478, 5.168874828493, 5.337574646676, 5.686650148799, GaO + D 5.884075028790, 5.954300045749, 6.000000000000, 8*0.0D+00/ GaO + DATA K_GaO/ 070820 + 1 -1.94709335D-05, 5.58261895D-02, 1.38459200D-01, 3.48749177D-01, GaO + 2 8.62570506D-01, 2.03963736D+00, 3.22004018D+00, 4.31008219D+00, GaO + 3 4.93321830D+00, 5.47754126D+00, 6.35404103D+00, 7.07484623D+00, GaO + 4 7.66361130D+00, 8.09353077D+00, 8.47318968D+00, 8.94606761D+00, GaO + 5 9.30134193D+00, 9.50979772D+00, 9.69439944D+00, 1.00982577D+01, GaO + 6 1.03555276D+01, 1.05715632D+01, 1.08285626D+01, 1.10010299D+01, GaO + 7 1.10580552D+01, 1.11167668D+01, 1.11710951D+01, 1.12341408D+01, GaO + 8 1.13122853D+01, 1.13960023D+01, 1.14927406D+01, 1.16684919D+01, GaO + 9 1.18779341D+01, 1.20567091D+01, 1.23198965D+01, 1.25649801D+01, GaO + A 1.27412139D+01, 1.29233348D+01, 1.31532446D+01, 1.34229329D+01, GaO + B 1.37587566D+01, 1.40816525D+01, 1.43688713D+01, 1.46182946D+01, GaO + C 1.52773408D+01, 1.57814311D+01, 1.62518007D+01, 1.70492032D+01, GaO + D 1.74274058D+01, 1.75536370D+01, 1.76339583D+01, 8*0.0D+00/ GaO + DATA TK_GeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, GeO + 2 1.051949850910, 1.133150186585, 1.230975042970, 1.341050179254, GeO + 3 1.414899948077, 1.489724828419, 1.635900091130, 1.792650031889, GeO + 4 1.940700063886, 2.227449951548, 2.331725301778, 2.441124818589, GeO + 5 2.535249905930, 2.628574811467, 2.791574704244, 2.947525220080, GeO + 6 3.128349761543, 3.323899986250, 3.472449841861, 3.617850230537, GeO + 7 3.733174972990, 3.831250194112, 3.900649756323, 3.972849919983, GeO + 8 4.033525109479, 4.088824909849, 4.131699840616, 4.172099724225, GeO + 9 4.285649980955, 4.366925186758, 4.430425236180, 4.495449979376, GeO + A 4.545150072708, 4.596225052349, 4.657775212572, 4.719700194252, GeO + B 4.797724701481, 4.876074819983, 5.047149713587, 5.246250146978, GeO + C 5.373275299324, 5.492575297323, 5.655999939073, 5.810850285277, GeO + D 5.924975179701, 5.970925108565, 6.000000000000, 8*0.0D+00/ GeO + DATA K_GeO/ 070820 + 1 7.25266627D-05, 5.72367251D-02, 1.41816026D-01, 3.56664706D-01, GeO + 2 8.82111799D-01, 2.08308043D+00, 3.28846767D+00, 4.39176531D+00, GeO + 3 5.01113275D+00, 5.55771830D+00, 6.43821149D+00, 7.17868709D+00, GeO + 4 7.74665929D+00, 8.63562460D+00, 8.92449421D+00, 9.22221540D+00, GeO + 5 9.47648301D+00, 9.72572951D+00, 1.01449163D+01, 1.05110929D+01, GeO + 6 1.08756679D+01, 1.11949803D+01, 1.13954028D+01, 1.15659282D+01, GeO + 7 1.16842368D+01, 1.17662956D+01, 1.18073506D+01, 1.18325269D+01, GeO + 8 1.18467870D+01, 1.18686347D+01, 1.19020595D+01, 1.19524191D+01, GeO + 9 1.21956447D+01, 1.24518088D+01, 1.27037480D+01, 1.30081640D+01, GeO + A 1.32622621D+01, 1.35303572D+01, 1.38492355D+01, 1.41555731D+01, GeO + B 1.45138716D+01, 1.48411296D+01, 1.54538963D+01, 1.60304070D+01, GeO + C 1.63432929D+01, 1.66089745D+01, 1.69401789D+01, 1.72288736D+01, GeO + D 1.74304383D+01, 1.75094989D+01, 1.75589890D+01, 8*0.0D+00/ GeO + DATA TK_AsO/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, AsO + 2 1.055724840334, 1.142999934875, 1.247324927563, 1.364074930224, AsO + 3 1.444675171442, 1.525875119088, 1.602649958288, 1.684524919748, AsO + 4 1.847724857216, 2.018925234113, 2.193924889577, 2.351975049095, AsO + 5 2.472649898998, 2.596624999588, 2.753174730986, 2.886399996794, AsO + 6 3.084275168639, 3.248700225447, 3.410800003653, 3.541699667840, AsO + 7 3.647649992352, 3.717124793120, 3.787900327050, 3.932999988249, AsO + 8 4.009475124577, 4.094400125338, 4.173274822238, 4.254099932435, AsO + 9 4.305750176967, 4.355324621449, 4.400474716054, 4.445849865637, AsO + A 4.490924963905, 4.536175094562, 4.607100002888, 4.690399677271, AsO + B 4.774774642934, 4.855399629374, 4.936550156068, 5.101550110298, AsO + C 5.302599786011, 5.500774884765, 5.650999819655, 5.825950005716, AsO + D 5.930950144821, 5.973099966781, 6.000000000000, 8*0.0D+00/ AsO + DATA K_AsO/ 070820 + 1 2.05017059D-05, 6.21866442D-02, 1.57350296D-01, 3.96758969D-01, AsO + 2 9.79035750D-01, 2.30066971D+00, 3.59958066D+00, 4.76652222D+00, AsO + 3 5.43217125D+00, 6.00968599D+00, 6.48445031D+00, 6.92778265D+00, AsO + 4 7.66272923D+00, 8.28457676D+00, 8.81712125D+00, 9.23366570D+00, AsO + 5 9.51590718D+00, 9.77224926D+00, 1.00427263D+01, 1.02262153D+01, AsO + 6 1.04334572D+01, 1.05645584D+01, 1.06732984D+01, 1.07581656D+01, AsO + 7 1.08340300D+01, 1.08900901D+01, 1.09523439D+01, 1.10836101D+01, AsO + 8 1.11427236D+01, 1.11937482D+01, 1.12358295D+01, 1.12985891D+01, AsO + 9 1.13659545D+01, 1.14624508D+01, 1.15842439D+01, 1.17415847D+01, AsO + A 1.19292837D+01, 1.21410967D+01, 1.24967155D+01, 1.29154259D+01, AsO + B 1.33150826D+01, 1.36652398D+01, 1.39856897D+01, 1.45490551D+01, AsO + C 1.51101606D+01, 1.55699678D+01, 1.58771494D+01, 1.62047519D+01, AsO + D 1.63902678D+01, 1.64629329D+01, 1.65088373D+01, 8*0.0D+00/ AsO + DATA TK_SeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeO + 2 1.052199809209, 1.133875205406, 1.231000043672, 1.341325183193, SeO + 3 1.415624963749, 1.490624793095, 1.632950184032, 1.788049914782, SeO + 4 1.952249844297, 2.093249899431, 2.245499985415, 2.388349988442, SeO + 5 2.525274680236, 2.745725043650, 2.889175175470, 3.025499731572, SeO + 6 3.152650137798, 3.314974587663, 3.431500050466, 3.668524763217, SeO + 7 3.893250092716, 3.977524967583, 4.063474842553, 4.146100268659, SeO + 8 4.225600275550, 4.276224887627, 4.327700303544, 4.377299618318, SeO + 9 4.425725062353, 4.476000207968, 4.531450050648, 4.583425288670, SeO + A 4.659574930887, 4.740849951642, 4.815599714817, 4.888975124616, SeO + B 5.063999745356, 5.261574971082, 5.493700099475, 5.646125259735, SeO + C 5.817975049020, 5.927399788748, 5.971749967073, 6.000000000000, SeO + D 11*0.0D+00/ SeO + DATA K_SeO/ 070820 + 1 3.33692606D-06, 5.87300880D-02, 1.46072144D-01, 3.68090352D-01, SeO + 2 9.10162304D-01, 2.14931313D+00, 3.37647185D+00, 4.51000393D+00, SeO + 3 5.14777922D+00, 5.70765255D+00, 6.58407632D+00, 7.32877324D+00, SeO + 4 7.94720933D+00, 8.37971368D+00, 8.77553639D+00, 9.09865783D+00, SeO + 5 9.37365360D+00, 9.75261962D+00, 9.96215141D+00, 1.01409384D+01, SeO + 6 1.02939582D+01, 1.04710455D+01, 1.05843128D+01, 1.07775379D+01, SeO + 7 1.09094338D+01, 1.09424982D+01, 1.09693764D+01, 1.10010108D+01, SeO + 8 1.10626145D+01, 1.11344337D+01, 1.12451543D+01, 1.13946971D+01, SeO + 9 1.15835582D+01, 1.18201577D+01, 1.21153618D+01, 1.24079356D+01, SeO + A 1.28358797D+01, 1.32671664D+01, 1.36307777D+01, 1.39557558D+01, SeO + B 1.46170115D+01, 1.52134992D+01, 1.57787855D+01, 1.60981231D+01, SeO + C 1.64260457D+01, 1.66222158D+01, 1.66995668D+01, 1.67482761D+01, SeO + D 11*0.0D+00/ SeO + DATA TK_BrO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, BrO + 2 1.051149984351, 1.131200144754, 1.225699912478, 1.332949996459, BrO + 3 1.406774900203, 1.481150047986, 1.626225036832, 1.779450203860, BrO + 4 1.944400150867, 2.107775013028, 2.269450339558, 2.499924994313, BrO + 5 2.595750147192, 2.709525130167, 2.861474957079, 3.057849958124, BrO + 6 3.191624917663, 3.342724787512, 3.492875255185, 3.627924665914, BrO + 7 3.746250146932, 3.864549859042, 3.964300007634, 4.056600033923, BrO + 8 4.135500152420, 4.212249662766, 4.259250062171, 4.307374903160, BrO + 9 4.356174792699, 4.403325019859, 4.452200276237, 4.511150036372, BrO + A 4.564549666045, 4.602474962526, 4.641800034508, 4.723475064290, BrO + B 4.798774925893, 4.872250385175, 5.047174709416, 5.147650022676, BrO + C 5.253774848789, 5.377599614551, 5.490649905759, 5.643825199972, BrO + D 5.814099736632, 5.925925032259, 5.971150069976, 6.000000000000, BrO + E 7*0.0D+00/ BrO + DATA K_BrO/ 070820 + 1 -4.94384444D-05, 5.59126248D-02, 1.38717795D-01, 3.49445452D-01, BrO + 2 8.64333231D-01, 2.04517939D+00, 3.21178101D+00, 4.29523928D+00, BrO + 3 4.92086755D+00, 5.46988314D+00, 6.35347146D+00, 7.08671629D+00, BrO + 4 7.72130347D+00, 8.24575536D+00, 8.69333090D+00, 9.22533277D+00, BrO + 5 9.40700073D+00, 9.59061708D+00, 9.78543982D+00, 9.97306033D+00, BrO + 6 1.00766268D+01, 1.01832647D+01, 1.02840616D+01, 1.03700146D+01, BrO + 7 1.04396671D+01, 1.05032321D+01, 1.05534053D+01, 1.06007327D+01, BrO + 8 1.06507789D+01, 1.07306648D+01, 1.08130947D+01, 1.09393241D+01, BrO + 9 1.11201225D+01, 1.13469241D+01, 1.16294301D+01, 1.20152971D+01, BrO + A 1.23850535D+01, 1.26485813D+01, 1.29167018D+01, 1.34434528D+01, BrO + B 1.38846814D+01, 1.42730516D+01, 1.50491023D+01, 1.54172376D+01, BrO + C 1.57584317D+01, 1.61076244D+01, 1.63907331D+01, 1.67337996D+01, BrO + D 1.70758742D+01, 1.72844944D+01, 1.73660820D+01, 1.74174049D+01, BrO + E 7*0.0D+00/ BrO + DATA TK_RbO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, RbO + 2 1.050725055242, 1.130175125075, 1.224074872996, 1.330524945370, RbO + 3 1.404975195781, 1.480850039218, 1.630525123778, 1.784699829958, RbO + 4 1.865624799522, 1.943350137699, 2.053775037998, 2.162050297909, RbO + 5 2.308250051538, 2.460349970403, 2.596375041760, 2.747975341807, RbO + 6 2.934300268105, 3.074399908559, 3.193199994832, 3.309825371884, RbO + 7 3.417574564067, 3.515375267674, 3.610449750325, 3.655774890447, RbO + 8 3.693924888641, 3.784499923987, 3.827575325513, 3.869150037047, RbO + 9 3.985824833454, 4.041524700118, 4.099150209510, 4.167699593918, RbO + A 4.234099810536, 4.295125046953, 4.350825241396, 4.392875006767, RbO + B 4.435175386445, 4.494999881704, 4.566199837207, 4.620274930156, RbO + C 4.682699927661, 4.747200351051, 4.812375026423, 4.939974577509, RbO + D 5.151975023489, 5.283900024529, 5.409749883318, 5.593774996289, RbO + E 5.791099776283, 5.915899803397, 5.967249782410, 6.000000000000, RbO + F 3*0.0D+00/ RbO + DATA K_RbO/ 070820 + 1 2.08854408D-06, 5.60337400D-02, 1.37625136D-01, 3.46935692D-01, RbO + 2 8.58636961D-01, 2.03378565D+00, 3.19742950D+00, 4.27827131D+00, RbO + 3 4.91243082D+00, 5.47420919D+00, 6.38380941D+00, 7.11700012D+00, RbO + 4 7.44241694D+00, 7.72570697D+00, 8.08800031D+00, 8.40371174D+00, RbO + 5 8.76942890D+00, 9.07010908D+00, 9.27031016D+00, 9.43207146D+00, RbO + 6 9.57560639D+00, 9.66252696D+00, 9.72927017D+00, 9.79159880D+00, RbO + 7 9.84850638D+00, 9.90283830D+00, 9.96546422D+00, 1.00036343D+01, RbO + 8 1.00436351D+01, 1.01893836D+01, 1.02945640D+01, 1.04205094D+01, RbO + 9 1.08628582D+01, 1.10895517D+01, 1.13183158D+01, 1.15763130D+01, RbO + A 1.18123590D+01, 1.20250163D+01, 1.22274801D+01, 1.23937833D+01, RbO + B 1.25774499D+01, 1.28653820D+01, 1.32354599D+01, 1.35199942D+01, RbO + C 1.38384905D+01, 1.41486358D+01, 1.44394298D+01, 1.49444760D+01, RbO + D 1.56283158D+01, 1.59814444D+01, 1.62812804D+01, 1.66723799D+01, RbO + E 1.70485840D+01, 1.72707779D+01, 1.73595474D+01, 1.74154748D+01, RbO + F 3*0.0D+00/ RbO + DATA TK_SrO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SrO + 2 1.051674896780, 1.132525170361, 1.228899983430, 1.337850097467, SrO + 3 1.415674964851, 1.494624883848, 1.647325018169, 1.805499850659, SrO + 4 1.961625086552, 2.056150114025, 2.146800144956, 2.298099793933, SrO + 5 2.499500065833, 2.677499768976, 2.934300268105, 3.047399674462, SrO + 6 3.161350125443, 3.270375398329, 3.395200425915, 3.483124981491, SrO + 7 3.543624772889, 3.599375246846, 3.737325136908, 3.814349696002, SrO + 8 3.893075055530, 3.974750333188, 4.046324847216, 4.116150013755, SrO + 9 4.181150110851, 4.244599974846, 4.300300158806, 4.349175200881, SrO + A 4.388975130845, 4.430225270433, 4.466499912476, 4.500799874784, SrO + B 4.576750167253, 4.636999895779, 4.699424914511, 4.770650336076, SrO + C 4.843024846707, 4.986224905698, 5.188599825295, 5.316824959971, SrO + D 5.438149892855, 5.611399956792, 5.800100176096, 5.919625004249, SrO + E 5.968750004278, 6.000000000000, 5*0.0D+00/ SrO + DATA K_SrO/ 070820 + 1 5.10648529D-05, 5.57715859D-02, 1.38434519D-01, 3.48688520D-01, SrO + 2 8.62292896D-01, 2.03851223D+00, 3.20910835D+00, 4.28877980D+00, SrO + 3 4.93272341D+00, 5.49777699D+00, 6.39214651D+00, 7.11661476D+00, SrO + 4 7.69693896D+00, 8.00298658D+00, 8.27189040D+00, 8.67559911D+00, SrO + 5 9.13324660D+00, 9.46448924D+00, 9.83397119D+00, 9.96310412D+00, SrO + 6 1.00759924D+01, 1.01667997D+01, 1.02380047D+01, 1.02550291D+01, SrO + 7 1.02497314D+01, 1.02373959D+01, 1.02299009D+01, 1.02792143D+01, SrO + 8 1.03925200D+01, 1.05798473D+01, 1.07873476D+01, 1.10084891D+01, SrO + 9 1.12181843D+01, 1.14228323D+01, 1.16066824D+01, 1.17788524D+01, SrO + A 1.19323877D+01, 1.21079671D+01, 1.22767272D+01, 1.24469037D+01, SrO + B 1.28446545D+01, 1.31621141D+01, 1.34786213D+01, 1.38162787D+01, SrO + C 1.41311132D+01, 1.46749669D+01, 1.52993999D+01, 1.56311422D+01, SrO + D 1.59121968D+01, 1.62730685D+01, 1.66284715D+01, 1.68396320D+01, SrO + E 1.69240590D+01, 1.69771547D+01, 5*0.0D+00/ SrO + DATA TK_YO/ 070820 + 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021224996228, YO + 2 1.054224799183, 1.139049851978, 1.240799769663, 1.354950022862, YO + 3 1.431899863658, 1.508775195714, 1.659324816617, 1.820550205317, YO + 4 1.978124960474, 2.102599946633, 2.225200358078, 2.333725252997, YO + 5 2.436500149370, 2.547849742910, 2.727774911710, 2.874925021710, YO + 6 3.032925199813, 3.214074955239, 3.355424624611, 3.483624894986, YO + 7 3.624850007616, 3.686025257641, 3.749650047148, 3.816324859551, YO + 8 3.878074699490, 4.002499571355, 4.072125158219, 4.136774932311, YO + 9 4.197300192363, 4.257249749584, 4.348300021305, 4.385050212354, YO + A 4.425850041807, 4.490899958490, 4.555050297252, 4.615649912058, YO + B 4.693549944341, 4.777300097904, 4.863050107414, 4.947625213704, YO + C 5.156425037977, 5.346749981471, 5.521975115159, 5.720175259184, YO + D 5.868675110711, 5.949674870307, 6.000000000000, 8*0.0D+00/ YO + DATA K_YO/ 070820 + 1 -5.05871344D-05, 6.06045761D-02, 1.51696837D-01, 3.82760867D-01, YO + 2 9.44988759D-01, 2.22454526D+00, 3.49299798D+00, 4.64112214D+00, YO + 3 5.28423909D+00, 5.84129880D+00, 6.73675040D+00, 7.48561716D+00, YO + 4 8.07753937D+00, 8.47970863D+00, 8.83748200D+00, 9.13232766D+00, YO + 5 9.39770367D+00, 9.67115885D+00, 1.00751342D+01, 1.03619147D+01, YO + 6 1.06226519D+01, 1.08665879D+01, 1.10242629D+01, 1.11542890D+01, YO + 7 1.13103389D+01, 1.13918160D+01, 1.14885446D+01, 1.16019038D+01, YO + 8 1.17144173D+01, 1.19459825D+01, 1.20700339D+01, 1.21788528D+01, YO + 9 1.22760619D+01, 1.23723634D+01, 1.25421884D+01, 1.26293403D+01, YO + A 1.27444216D+01, 1.29692980D+01, 1.32288875D+01, 1.34896206D+01, YO + B 1.38238368D+01, 1.41656377D+01, 1.44901663D+01, 1.47846322D+01, YO + C 1.54152641D+01, 1.58940864D+01, 1.62757084D+01, 1.66598954D+01, YO + D 1.69253146D+01, 1.70643546D+01, 1.71491235D+01, 8*0.0D+00/ YO + DATA TK_ZrO/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, ZrO + 2 1.056299858713, 1.144324968085, 1.250275025735, 1.368799857013, ZrO + 3 1.451124831212, 1.532099872441, 1.605575031711, 1.679974836832, ZrO + 4 1.772100037808, 1.862575163998, 1.946600210092, 2.032100180928, ZrO + 5 2.205650059449, 2.292049611799, 2.384175050943, 2.456825321165, ZrO + 6 2.526149860112, 2.662325339877, 2.762249841266, 2.858699872877, ZrO + 7 3.141950007976, 3.297474664563, 3.450199836194, 3.631474874030, ZrO + 8 3.770000465942, 3.916924652944, 4.041424717935, 4.125724869008, ZrO + 9 4.207575447221, 4.282200216280, 4.355749707074, 4.393400119035, ZrO + A 4.432574896812, 4.491925180508, 4.553299943333, 4.610099683973, ZrO + B 4.687999928338, 4.769725387012, 4.852075031631, 4.932349910983, ZrO + C 5.153300011100, 5.327550336073, 5.513399995448, 5.662700359085, ZrO + D 5.843149861223, 5.937000077389, 6.000000000000, 8*0.0D+00/ ZrO + DATA K_ZrO/ 070820 + 1 5.20902245D-05, 6.59484242D-02, 1.66284940D-01, 4.18580276D-01, ZrO + 2 1.03231990D+00, 2.42067755D+00, 3.79003349D+00, 5.01419195D+00, ZrO + 3 5.71355628D+00, 6.30453847D+00, 6.77171493D+00, 7.18904961D+00, ZrO + 4 7.64209191D+00, 8.03196234D+00, 8.35541411D+00, 8.65419098D+00, ZrO + 5 9.19068542D+00, 9.43234657D+00, 9.67648176D+00, 9.86002874D+00, ZrO + 6 1.00269268D+01, 1.03227408D+01, 1.05036078D+01, 1.06456597D+01, ZrO + 7 1.09328833D+01, 1.10659466D+01, 1.12105260D+01, 1.14082007D+01, ZrO + 8 1.15789753D+01, 1.17754010D+01, 1.19456352D+01, 1.20571285D+01, ZrO + 9 1.21615019D+01, 1.22609823D+01, 1.23832311D+01, 1.24643723D+01, ZrO + A 1.25664723D+01, 1.27557221D+01, 1.29844976D+01, 1.32104944D+01, ZrO + B 1.35210401D+01, 1.38319663D+01, 1.41236148D+01, 1.43866501D+01, ZrO + C 1.50166995D+01, 1.54366698D+01, 1.58301578D+01, 1.61165309D+01, ZrO + D 1.64380424D+01, 1.65975967D+01, 1.67024765D+01, 8*0.0D+00/ ZrO + DATA TK_NbO/ 070820 + 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023050037546, NbO + 2 1.058924928636, 1.151475133127, 1.262049890916, 1.384800217435, NbO + 3 1.483200102391, 1.584875046960, 1.675575097244, 1.765474880327, NbO + 4 1.854799999087, 1.941000074411, 2.024749652827, 2.110824845939, NbO + 5 2.295275033842, 2.470050244112, 2.785674992032, 2.939649645729, NbO + 6 3.119674925678, 3.241500090262, 3.353199846549, 3.527100072700, NbO + 7 3.635825074084, 3.736700007879, 3.843524947714, 3.943549948349, NbO + 8 4.061625152509, 4.140425268814, 4.226950051189, 4.291299723974, NbO + 9 4.350825241396, 4.392875006767, 4.435775290495, 4.492775258486, NbO + A 4.547499676004, 4.601325166728, 4.676374966655, 4.754875092118, NbO + B 4.827550317634, 4.903624961918, 5.000549909409, 5.120074906776, NbO + C 5.298299828383, 5.478624768987, 5.649574677799, 5.818574947239, NbO + D 5.928274935664, 5.972149898471, 6.000000000000, 8*0.0D+00/ NbO + DATA K_NbO/ 070820 + 1 -8.56402403D-05, 6.02340793D-02, 1.53455714D-01, 3.86360685D-01, NbO + 2 9.51987387D-01, 2.23154660D+00, 3.47698354D+00, 4.57791471D+00, NbO + 3 5.29512996D+00, 5.91735475D+00, 6.39387335D+00, 6.81166426D+00, NbO + 4 7.18785772D+00, 7.52488673D+00, 7.83489847D+00, 8.14023616D+00, NbO + 5 8.76096838D+00, 9.31441865D+00, 1.02134576D+01, 1.05873459D+01, NbO + 6 1.09631857D+01, 1.11821215D+01, 1.13619635D+01, 1.16186882D+01, NbO + 7 1.17785612D+01, 1.19344002D+01, 1.21095874D+01, 1.22812008D+01, NbO + 8 1.24862362D+01, 1.26195762D+01, 1.27622950D+01, 1.28731958D+01, NbO + 9 1.29924153D+01, 1.30945967D+01, 1.32189290D+01, 1.34155692D+01, NbO + A 1.36294622D+01, 1.38510473D+01, 1.41593242D+01, 1.44662153D+01, NbO + B 1.47309684D+01, 1.49879997D+01, 1.52885067D+01, 1.56236806D+01, NbO + C 1.60654884D+01, 1.64582105D+01, 1.67932310D+01, 1.70988953D+01, NbO + D 1.72875144D+01, 1.73612826D+01, 1.74076804D+01, 8*0.0D+00/ NbO + DATA TK_InO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, InO + 2 1.051774880100, 1.132775176851, 1.229249993659, 1.338900130064, InO + 3 1.415374958236, 1.492999838940, 1.641799912593, 1.786924884056, InO + 4 1.945625178587, 2.104499626704, 2.254124943116, 2.480299589565, InO + 5 2.633599943036, 2.777825088227, 2.950524924154, 3.111775033493, InO + 6 3.276800003067, 3.436450174788, 3.550175167703, 3.659524929423, InO + 7 3.748275282728, 3.838949928404, 3.909549920683, 3.965400092408, InO + 8 4.016375119568, 4.061475175652, 4.104799582017, 4.166124777685, InO + 9 4.231249804282, 4.306600033745, 4.351400151627, 4.397475033109, InO + A 4.439849596710, 4.481249822800, 4.538075294085, 4.604299652243, InO + B 4.658950028694, 4.715725034432, 4.785399930545, 4.856074775518, InO + C 5.011774929871, 5.114624834606, 5.224625294791, 5.357400045752, InO + D 5.480974738253, 5.647724987848, 5.804175129305, 5.922499658273, InO + E 5.969975261950, 6.000000000000, 5*0.0D+00/ InO + DATA K_InO/ 070820 + 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55093403D-01, InO + 2 8.78701616D-01, 2.07667610D+00, 3.26720719D+00, 4.36978945D+00, InO + 3 5.01189144D+00, 5.57674641D+00, 6.46575236D+00, 7.15054868D+00, InO + 4 7.75960217D+00, 8.27138653D+00, 8.68977917D+00, 9.22648755D+00, InO + 5 9.52842504D+00, 9.77199417D+00, 1.00292196D+01, 1.02555206D+01, InO + 6 1.04792935D+01, 1.06799771D+01, 1.08088036D+01, 1.09205120D+01, InO + 7 1.10031373D+01, 1.10838842D+01, 1.11521193D+01, 1.12184711D+01, InO + 8 1.12962027D+01, 1.13826862D+01, 1.14820895D+01, 1.16460122D+01, InO + 9 1.18408709D+01, 1.20869595D+01, 1.22477939D+01, 1.24305284D+01, InO + A 1.26173177D+01, 1.28166820D+01, 1.31098938D+01, 1.34618267D+01, InO + B 1.37467592D+01, 1.40295365D+01, 1.43533489D+01, 1.46545416D+01, InO + C 1.52297561D+01, 1.55541091D+01, 1.58626876D+01, 1.61938491D+01, InO + D 1.64710171D+01, 1.68103573D+01, 1.71028274D+01, 1.73121428D+01, InO + E 1.73938873D+01, 1.74450157D+01, 5*0.0D+00/ InO + DATA TK_SnO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, SnO + 2 1.052274796699, 1.134075210598, 1.232425083706, 1.343225076987, SnO + 3 1.417375002339, 1.491924815300, 1.636949914709, 1.791525007424, SnO + 4 1.948775016776, 2.085749918706, 2.223700103726, 2.484024822754, SnO + 5 2.575574944152, 2.664924974877, 2.798724926889, 2.897450047552, SnO + 6 2.988974936205, 3.074974814634, 3.276649971522, 3.371250153009, SnO + 7 3.468499929682, 3.580550045370, 3.689649657183, 3.870174929165, SnO + 8 3.925850051391, 3.983874835020, 4.038175270647, 4.088124757832, SnO + 9 4.165724843670, 4.271750170731, 4.360949854041, 4.393150065574, SnO + A 4.429200136692, 4.486249932644, 4.546174899678, 4.601475140093, SnO + B 4.676324975391, 4.755350060156, 4.826275062760, 4.896675176040, SnO + C 5.058175023571, 5.260675126220, 5.494324989559, 5.648074929190, SnO + D 5.819724752160, 5.928024882946, 5.971999924197, 6.000000000000, SnO + E 7*0.0D+00/ SnO + DATA K_SnO/ 070820 + 1 -1.00408683D-04, 5.64198857D-02, 1.40918484D-01, 3.54603959D-01, SnO + 2 8.77213394D-01, 2.07216862D+00, 3.26809151D+00, 4.36319180D+00, SnO + 3 4.97611183D+00, 5.51307575D+00, 6.37614768D+00, 7.10024854D+00, SnO + 4 7.69673083D+00, 8.13864621D+00, 8.53137269D+00, 9.16099099D+00, SnO + 5 9.35154909D+00, 9.52462225D+00, 9.76831325D+00, 9.94467976D+00, SnO + 6 1.01109677D+01, 1.02709668D+01, 1.06483608D+01, 1.08170694D+01, SnO + 7 1.09802476D+01, 1.11536139D+01, 1.13063663D+01, 1.15155961D+01, SnO + 8 1.15661994D+01, 1.16130996D+01, 1.16559356D+01, 1.17005467D+01, SnO + 9 1.17944861D+01, 1.19937061D+01, 1.22380445D+01, 1.23480722D+01, SnO + A 1.24868241D+01, 1.27379988D+01, 1.30317453D+01, 1.33138619D+01, SnO + B 1.36903275D+01, 1.40643831D+01, 1.43738019D+01, 1.46559516D+01, SnO + C 1.52188958D+01, 1.57941135D+01, 1.63358899D+01, 1.66461869D+01, SnO + D 1.69644919D+01, 1.71544727D+01, 1.72297676D+01, 1.72772286D+01, SnO + E 7*0.0D+00/ SnO + DATA TK_SbO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, SbO + 2 1.053949792804, 1.138449836308, 1.238899939495, 1.351949960683, SbO + 3 1.431524854166, 1.512249868005, 1.589750160313, 1.672650147571, SbO + 4 1.751925048940, 1.838225096291, 1.920275082256, 2.002124644612, SbO + 5 2.110824845939, 2.219975244087, 2.323550065287, 2.426025034460, SbO + 6 2.665824826955, 2.845900103365, 3.025524736961, 3.208825221727, SbO + 7 3.336749750103, 3.460649929362, 3.564249694108, 3.639550232183, SbO + 8 3.711949721091, 3.863924962230, 3.942000029412, 4.021700190763, SbO + 9 4.096450016033, 4.192375075522, 4.325074819961, 4.373375265577, SbO + A 4.425500099335, 4.482150014912, 4.541449717164, 4.597349860193, SbO + B 4.676974861820, 4.762099865934, 4.833450314974, 4.902700117076, SbO + C 5.064149721079, 5.258474915563, 5.380275075279, 5.496700236204, SbO + D 5.651099840963, 5.822350183278, 5.929000088544, 5.972374859882, SbO + E 6.000000000000, 6*0.0D+00/ SbO + DATA K_SbO/ 070820 + 1 -1.09978781D-04, 6.00260149D-02, 1.51030547D-01, 3.80551091D-01, SbO + 2 9.39453251D-01, 2.21398914D+00, 3.46814559D+00, 4.60957033D+00, SbO + 3 5.27620985D+00, 5.85908507D+00, 6.34517781D+00, 6.79940333D+00, SbO + 4 7.18163431D+00, 7.55092961D+00, 7.86566602D+00, 8.15127742D+00, SbO + 5 8.49554989D+00, 8.80863952D+00, 9.08016578D+00, 9.32643590D+00, SbO + 6 9.81828330D+00, 1.01092736D+01, 1.03314973D+01, 1.04926915D+01, SbO + 7 1.05760084D+01, 1.06466849D+01, 1.07080183D+01, 1.07577252D+01, SbO + 8 1.08101995D+01, 1.09252599D+01, 1.09777856D+01, 1.10242022D+01, SbO + 9 1.10689378D+01, 1.11556093D+01, 1.14024552D+01, 1.15457166D+01, SbO + A 1.17387571D+01, 1.19914085D+01, 1.22900581D+01, 1.25856646D+01, SbO + B 1.30025606D+01, 1.34207727D+01, 1.37425783D+01, 1.40294401D+01, SbO + C 1.46105632D+01, 1.51803485D+01, 1.54844313D+01, 1.57470722D+01, SbO + D 1.60638357D+01, 1.63851617D+01, 1.65739506D+01, 1.66488150D+01, SbO + E 1.66959949D+01, 6*0.0D+00/ SbO + DATA TK_TeO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021049993128, TeO + 2 1.053774788744, 1.138024825208, 1.237900110214, 1.350399924790, TeO + 3 1.429249799996, 1.509350210542, 1.585225054598, 1.666724998666, TeO + 4 1.828874883259, 1.995049896347, 2.132574709906, 2.266525095792, TeO + 5 2.483849849373, 2.575324890795, 2.674950172732, 2.843324904073, TeO + 6 3.039100121875, 3.285149890759, 3.448949972040, 3.611750019950, TeO + 7 3.749550064281, 3.857725040924, 3.946449989037, 4.032425266990, TeO + 8 4.114974782576, 4.193599926252, 4.253849875491, 4.315499682268, TeO + 9 4.368400155424, 4.422649685471, 4.479099703675, 4.538850168368, TeO + A 4.595425188993, 4.677624796891, 4.764150154823, 4.834875067125, TeO + B 4.902125067774, 5.068374972202, 5.247500414753, 5.482325029524, TeO + C 5.643850205320, 5.825424897495, 5.929725241425, 5.972674875875, TeO + D 6.000000000000, 10*0.0D+00/ TeO + DATA K_TeO/ 070820 + 1 2.66093730D-05, 6.31542766D-02, 1.58207401D-01, 3.98205390D-01, TeO + 2 9.83082491D-01, 2.31665379D+00, 3.62491954D+00, 4.81612406D+00, TeO + 3 5.50855417D+00, 6.11458351D+00, 6.61328202D+00, 7.08135142D+00, TeO + 4 7.85210212D+00, 8.48543644D+00, 8.92881238D+00, 9.30787045D+00, TeO + 5 9.82287281D+00, 1.00015985D+01, 1.01707545D+01, 1.04026790D+01, TeO + 6 1.06075915D+01, 1.08105871D+01, 1.09362612D+01, 1.10650359D+01, TeO + 7 1.11775574D+01, 1.12634899D+01, 1.13278153D+01, 1.13842915D+01, TeO + 8 1.14413484D+01, 1.15171895D+01, 1.16060198D+01, 1.17387372D+01, TeO + 9 1.18952281D+01, 1.21017027D+01, 1.23632792D+01, 1.26772114D+01, TeO + A 1.29900751D+01, 1.34401928D+01, 1.38839397D+01, 1.42167978D+01, TeO + B 1.45081508D+01, 1.51340493D+01, 1.56866889D+01, 1.62757144D+01, TeO + C 1.66202787D+01, 1.69692475D+01, 1.71567973D+01, 1.72319376D+01, TeO + D 1.72791924D+01, 10*0.0D+00/ TeO + DATA TK_IO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, IO + 2 1.051149984351, 1.131225145233, 1.225874915398, 1.333325006259, IO + 3 1.408749814840, 1.485000140835, 1.635725120534, 1.791950017106, IO + 4 1.948025147598, 2.058300067163, 2.170325004050, 2.283100169194, IO + 5 2.387024885242, 2.731099783481, 2.966449912193, 3.117225234726, IO + 6 3.263224966159, 3.402325127683, 3.536550175392, 3.673174784178, IO + 7 3.826375093982, 3.916424733235, 4.010200205095, 4.052699803360, IO + 8 4.094925235596, 4.176000028740, 4.222624865585, 4.270225413364, IO + 9 4.320924894099, 4.387649837586, 4.430075296123, 4.470250237233, IO + A 4.558300043735, 4.631874794431, 4.707000345097, 4.789450061049, IO + B 4.873425278332, 5.034749900797, 5.140550244430, 5.248950169233, IO + C 5.378399783753, 5.499075164190, 5.660875040310, 5.812649971324, IO + D 5.925700069404, 5.971200061401, 6.000000000000, 8*0.0D+00/ IO + DATA K_IO/ 070820 + 1 5.43079989D-05, 5.55856645D-02, 1.37754004D-01, 3.46863610D-01, IO + 2 8.57814617D-01, 2.03007486D+00, 3.18966182D+00, 4.26678678D+00, IO + 3 4.90016170D+00, 5.45630319D+00, 6.35838341D+00, 7.08966628D+00, IO + 4 7.68103833D+00, 8.04114648D+00, 8.37056851D+00, 8.67127309D+00, IO + 5 8.92325151D+00, 9.59082244D+00, 9.90268597D+00, 1.00415900D+01, IO + 6 1.01376438D+01, 1.02059803D+01, 1.02622095D+01, 1.03172245D+01, IO + 7 1.03768900D+01, 1.04091141D+01, 1.04422908D+01, 1.04602364D+01, IO + 8 1.04837084D+01, 1.05648314D+01, 1.06496812D+01, 1.07766616D+01, IO + 9 1.09604297D+01, 1.12742722D+01, 1.15111603D+01, 1.17569681D+01, IO + A 1.23373653D+01, 1.28256496D+01, 1.32970733D+01, 1.37693158D+01, IO + B 1.41995795D+01, 1.48976055D+01, 1.52795921D+01, 1.56221841D+01, IO + C 1.59804210D+01, 1.62759946D+01, 1.66296348D+01, 1.69294898D+01, IO + D 1.71384832D+01, 1.72198951D+01, 1.72707348D+01, 8*0.0D+00/ IO + DATA TK_BaO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, BaO + 2 1.052349784189, 1.134275215789, 1.231375054207, 1.341725188923, BaO + 3 1.417174997929, 1.492849834795, 1.638999846197, 1.787949911813, BaO + 4 1.950374809966, 2.112925113844, 2.271400217200, 2.566374876665, BaO + 5 2.707725410984, 2.854699582285, 3.027600145967, 3.160349907496, BaO + 6 3.230349606298, 3.294700015080, 3.439249711871, 3.503249733031, BaO + 7 3.564474655722, 3.653774945646, 3.717199779755, 3.800500103570, BaO + 8 3.881599844904, 3.945124714911, 4.010700121106, 4.083350315283, BaO + 9 4.175025190904, 4.229599594958, 4.282775233272, 4.344950261137, BaO + A 4.409599922778, 4.450599930698, 4.490874953075, 4.543324714446, BaO + B 4.602899890121, 4.668124676063, 4.730599661762, 4.804525210048, BaO + C 4.880150108568, 5.037625368096, 5.242325275974, 5.372350396672, BaO + D 5.493975051112, 5.646125259735, 5.813424845885, 5.925850044640, BaO + E 5.971150069976, 6.000000000000, 5*0.0D+00/ BaO + DATA K_BaO/ 070820 + 1 -1.09506415D-04, 5.60790447D-02, 1.40082075D-01, 3.52938358D-01, BaO + 2 8.73263860D-01, 2.06282408D+00, 3.23785845D+00, 4.32525940D+00, BaO + 3 4.94666381D+00, 5.48862142D+00, 6.35208267D+00, 7.04741544D+00, BaO + 4 7.66208934D+00, 8.17775953D+00, 8.61246865D+00, 9.27257052D+00, BaO + 5 9.52331397D+00, 9.74316739D+00, 9.95644805D+00, 1.00937859D+01, BaO + 6 1.01600838D+01, 1.02204065D+01, 1.03785644D+01, 1.04721134D+01, BaO + 7 1.05790671D+01, 1.07572448D+01, 1.08882003D+01, 1.10536175D+01, BaO + 8 1.12095003D+01, 1.13354703D+01, 1.14728205D+01, 1.16317901D+01, BaO + 9 1.18363132D+01, 1.19600667D+01, 1.20863352D+01, 1.22517088D+01, BaO + A 1.24605762D+01, 1.26180615D+01, 1.27907361D+01, 1.30350667D+01, BaO + B 1.33248206D+01, 1.36398532D+01, 1.39287983D+01, 1.42482920D+01, BaO + C 1.45484159D+01, 1.50934543D+01, 1.56733532D+01, 1.59868303D+01, BaO + D 1.62522745D+01, 1.65563153D+01, 1.68648636D+01, 1.70613703D+01, BaO + E 1.71386475D+01, 1.71873710D+01, 5*0.0D+00/ BaO + DATA TK_LaO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, LaO + 2 1.054899814841, 1.140749890456, 1.243799845100, 1.359925136124, LaO + 3 1.439075032064, 1.519499955070, 1.673225159758, 1.825324833607, LaO + 4 1.986825163577, 2.157325251862, 2.325324886143, 2.709475137967, LaO + 5 2.842874809743, 2.997675395424, 3.106224803265, 3.220925107134, LaO + 6 3.371975300191, 3.474575289851, 3.560300355728, 3.640175300050, LaO + 7 3.812924934824, 3.911775234444, 4.016175151123, 4.104449640224, LaO + 8 4.198974981193, 4.278849933028, 4.361349938855, 4.396600184450, LaO + 9 4.433775152953, 4.491850164263, 4.554050103313, 4.611349956152, LaO + A 4.690174629372, 4.772150086249, 4.851725090643, 4.926949862108, LaO + B 5.162500370248, 5.342974828247, 5.525749792744, 5.842474720399, LaO + C 5.936875098098, 6.000000000000, 13*0.0D+00/ LaO + DATA K_LaO/ 070820 + 1 1.16672090D-04, 6.11923204D-02, 1.53582226D-01, 3.87099203D-01, LaO + 2 9.55672838D-01, 2.24677670D+00, 3.52465468D+00, 4.68300467D+00, LaO + 3 5.33665952D+00, 5.90979862D+00, 6.80501094D+00, 7.50127973D+00, LaO + 4 8.10276627D+00, 8.63566242D+00, 9.08828063D+00, 9.93226949D+00, LaO + 5 1.01843608D+01, 1.04638308D+01, 1.06574230D+01, 1.08626887D+01, LaO + 6 1.11296819D+01, 1.13026482D+01, 1.14390341D+01, 1.15596567D+01, LaO + 7 1.18122408D+01, 1.19617937D+01, 1.21249182D+01, 1.22611167D+01, LaO + 8 1.23997536D+01, 1.25168719D+01, 1.26631464D+01, 1.27432177D+01, LaO + 9 1.28430353D+01, 1.30305775D+01, 1.32635723D+01, 1.34918844D+01, LaO + A 1.38054780D+01, 1.41158271D+01, 1.43962727D+01, 1.46424297D+01, LaO + B 1.53107695D+01, 1.57401216D+01, 1.61221485D+01, 1.67023885D+01, LaO + C 1.68625262D+01, 1.69674130D+01, 13*0.0D+00/ LaO + DATA TK_TbO/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, TbO + 2 1.053224775986, 1.136399997666, 1.231425055612, 1.349049894125, TbO + 3 1.485325148605, 1.632500171230, 1.790174976667, 1.949999803099, TbO + 4 2.049125004732, 2.144150271258, 2.235324741096, 2.321575046406, TbO + 5 2.422849753439, 2.626349778918, 2.762624825754, 2.898149926733, TbO + 6 3.049550086370, 3.226500137323, 3.373975174732, 3.609774694761, TbO + 7 3.694199841495, 3.782725229114, 3.893275098029, 4.015625237899, TbO + 8 4.111549995955, 4.179850271647, 4.244674962341, 4.296699776413, TbO + 9 4.349850339412, 4.406425041717, 4.448675022311, 4.490374844774, TbO + A 4.544024874750, 4.604349643747, 4.675500119539, 4.746375173790, TbO + B 4.818599939745, 4.889350205470, 5.063024903159, 5.269875423181, TbO + C 5.508774959634, 5.814799623333, 5.926549929076, 6.000000000000, TbO + D 11*0.0D+00/ TbO + DATA K_TbO/ 070820 + 1 -5.44220075D-06, 6.65055628D-02, 1.65908350D-01, 4.18271558D-01, TbO + 2 1.03331822D+00, 2.43271723D+00, 3.76193223D+00, 5.08952090D+00, TbO + 3 6.29074597D+00, 7.28992292D+00, 8.11906354D+00, 8.79005710D+00, TbO + 4 9.15033680D+00, 9.46964478D+00, 9.75963231D+00, 1.00231145D+01, TbO + 5 1.03202458D+01, 1.08674838D+01, 1.11869888D+01, 1.14663125D+01, TbO + 6 1.17419755D+01, 1.20367691D+01, 1.22797352D+01, 1.27026857D+01, TbO + 7 1.28731791D+01, 1.30661269D+01, 1.33259238D+01, 1.36261448D+01, TbO + 8 1.38587040D+01, 1.40192288D+01, 1.41699079D+01, 1.42952499D+01, TbO + 9 1.44363175D+01, 1.46124309D+01, 1.47661500D+01, 1.49356844D+01, TbO + A 1.51724301D+01, 1.54489841D+01, 1.57699358D+01, 1.60714406D+01, TbO + B 1.63551377D+01, 1.66099153D+01, 1.71510386D+01, 1.76785988D+01, TbO + C 1.81873956D+01, 1.87498853D+01, 1.89404107D+01, 1.90627216D+01, TbO + D 11*0.0D+00/ TbO + DATA TK_LuO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, LuO + 2 1.053924792224, 1.138274831737, 1.239099905351, 1.353199987545, LuO + 3 1.431674857962, 1.510500147459, 1.662899928364, 1.815425074418, LuO + 4 1.972799867309, 2.115024761292, 2.255100113773, 2.365124808793, LuO + 5 2.513475010776, 2.633524927002, 2.773299916599, 2.914175089488, LuO + 6 3.020575361669, 3.126099823240, 3.334025201434, 3.525049618944, LuO + 7 3.654574805196, 3.746675238248, 3.832325424061, 3.887274840630, LuO + 8 3.945424776977, 4.005724982731, 4.078275212702, 4.126999664670, LuO + 9 4.180400236215, 4.230349603536, 4.276875027235, 4.352749937501, LuO + A 4.385750095792, 4.420424991508, 4.460999881082, 4.499550084735, LuO + B 4.548674923465, 4.604549609764, 4.678099898736, 4.752149649977, LuO + C 4.827850272072, 4.903949907403, 5.097199896773, 5.270750321682, LuO + D 5.478474795288, 5.640050344713, 5.824749850276, 5.930125279073, LuO + E 5.972799902612, 6.000000000000, 5*0.0D+00/ LuO + DATA K_LuO/ 070820 + 1 2.17245974D-05, 6.03374781D-02, 1.51613786D-01, 3.81376520D-01, LuO + 2 9.41964989D-01, 2.21821442D+00, 3.48062408D+00, 4.63422904D+00, LuO + 3 5.29250082D+00, 5.86391152D+00, 6.76783063D+00, 7.47779676D+00, LuO + 4 8.07320553D+00, 8.53023920D+00, 8.92606773D+00, 9.20605016D+00, LuO + 5 9.54432985D+00, 9.78627474D+00, 1.00355609D+01, 1.02601795D+01, LuO + 6 1.04188658D+01, 1.05704357D+01, 1.08536389D+01, 1.10917315D+01, LuO + 7 1.12430593D+01, 1.13524321D+01, 1.14642549D+01, 1.15454373D+01, LuO + 8 1.16415905D+01, 1.17521641D+01, 1.18957092D+01, 1.19951828D+01, LuO + 9 1.21049093D+01, 1.22084855D+01, 1.23084291D+01, 1.24926046D+01, LuO + A 1.25873894D+01, 1.26999111D+01, 1.28492809D+01, 1.30070580D+01, LuO + B 1.32239882D+01, 1.34806785D+01, 1.38160037D+01, 1.41369444D+01, LuO + C 1.44419002D+01, 1.47243037D+01, 1.53450559D+01, 1.58088012D+01, LuO + D 1.62812254D+01, 1.66053528D+01, 1.69448403D+01, 1.71280658D+01, LuO + E 1.72006139D+01, 1.72464224D+01, 5*0.0D+00/ LuO + DATA TK_HfO/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, HfO + 2 1.055724840334, 1.142899932369, 1.247499931181, 1.365199787128, HfO + 3 1.446275211577, 1.527750164814, 1.604275003499, 1.685449937708, HfO + 4 1.843150097006, 2.004750069537, 2.158275156188, 2.316549902105, HfO + 5 2.455550042911, 2.648349887825, 2.782950192001, 2.924300040965, HfO + 6 3.048374840318, 3.168324709238, 3.306625027976, 3.470625147196, HfO + 7 3.639850296188, 3.763249957841, 3.972674881924, 4.061150225794, HfO + 8 4.155074745076, 4.206300203511, 4.257824772545, 4.374375093935, HfO + 9 4.408800059247, 4.445449780104, 4.498825204833, 4.558600108560, HfO + A 4.611024885385, 4.690724746459, 4.771125256964, 4.847349856472, HfO + B 4.926724902153, 5.031099977491, 5.163200254669, 5.517199988947, HfO + C 5.767224965056, 5.911675206509, 5.965350094489, 6.000000000000, HfO + D 11*0.0D+00/ HfO + DATA K_HfO/ 070820 + 1 -9.07281938D-05, 6.49240214D-02, 1.64444723D-01, 4.14795111D-01, HfO + 2 1.02355854D+00, 2.40308586D+00, 3.76239469D+00, 4.98710974D+00, HfO + 3 5.68217531D+00, 6.28249619D+00, 6.77202801D+00, 7.22635123D+00, HfO + 4 7.96145225D+00, 8.57108637D+00, 9.05990426D+00, 9.49780823D+00, HfO + 5 9.83780600D+00, 1.02468986D+01, 1.04918211D+01, 1.07197146D+01, HfO + 6 1.09045436D+01, 1.10792848D+01, 1.12848261D+01, 1.15379478D+01, HfO + 7 1.18066538D+01, 1.20062859D+01, 1.23372644D+01, 1.24640252D+01, HfO + 8 1.25858981D+01, 1.26481682D+01, 1.27114243D+01, 1.28949457D+01, HfO + 9 1.29724403D+01, 1.30708169D+01, 1.32419108D+01, 1.34621123D+01, HfO + A 1.36672392D+01, 1.39799279D+01, 1.42818520D+01, 1.45502496D+01, HfO + B 1.48108953D+01, 1.51267317D+01, 1.54883508D+01, 1.62965798D+01, HfO + C 1.67707591D+01, 1.70226173D+01, 1.71133141D+01, 1.71711783D+01, HfO + D 11*0.0D+00/ HfO + DATA TK_TaO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, TaO + 2 1.054824813101, 1.140624888178, 1.243374832914, 1.359225123958, TaO + 3 1.438725028084, 1.519749960749, 1.595449794365, 1.675950031939, TaO + 4 1.830674935323, 1.988400029782, 2.127899642331, 2.268700184274, TaO + 5 2.401024826985, 2.565399671836, 2.700474910552, 2.963049744924, TaO + 6 3.080199984925, 3.219200085275, 3.425250162738, 3.566699933133, TaO + 7 3.673599878446, 3.838299794606, 3.985649794273, 4.092974826068, TaO + 8 4.192800053611, 4.262999909653, 4.356074772552, 4.389125164044, TaO + 9 4.426399951407, 4.490599893510, 4.551199996199, 4.609524743924, TaO + A 4.687275050349, 4.766600072827, 4.865899963081, 5.016000165698, TaO + B 5.155899930651, 5.412975313517, 5.724675328947, 5.892424941760, TaO + C 5.957950390509, 6.000000000000, 13*0.0D+00/ TaO + DATA K_TaO/ 070820 + 1 1.92152675D-04, 5.95246854D-02, 1.49280090D-01, 3.75723170D-01, TaO + 2 9.27426978D-01, 2.18199561D+00, 3.42212439D+00, 4.54856986D+00, TaO + 3 5.18914218D+00, 5.75253923D+00, 6.21108769D+00, 6.63928831D+00, TaO + 4 7.32919257D+00, 7.90394584D+00, 8.33910618D+00, 8.72789632D+00, TaO + 5 9.05622193D+00, 9.41992662D+00, 9.68422488D+00, 1.01270805D+01, TaO + 6 1.03070790D+01, 1.05158326D+01, 1.08259952D+01, 1.10434189D+01, TaO + 7 1.12102952D+01, 1.14724884D+01, 1.17117197D+01, 1.18822903D+01, TaO + 8 1.20334909D+01, 1.21400857D+01, 1.23081153D+01, 1.23842737D+01, TaO + 9 1.24847765D+01, 1.26947656D+01, 1.29252620D+01, 1.31601859D+01, TaO + A 1.34716462D+01, 1.37732123D+01, 1.41208878D+01, 1.45880160D+01, TaO + B 1.49718638D+01, 1.55792629D+01, 1.61946152D+01, 1.64904740D+01, TaO + C 1.66016111D+01, 1.66718868D+01, 13*0.0D+00/ TaO + DATA TK_WO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, WO + 2 1.050450101113, 1.129250100487, 1.219299914780, 1.331099956820, WO + 3 1.458299993012, 1.598849865520, 1.747074941200, 1.895399986873, WO + 4 1.983050087078, 2.066975013813, 2.226025209017, 2.536625202956, WO + 5 2.625349942116, 2.717549757312, 2.894025251811, 2.994125040949, WO + 6 3.095550177244, 3.241049995558, 3.318574926560, 3.397999941746, WO + 7 3.488350031877, 3.572025125787, 3.680200263458, 3.797474664426, WO + 8 3.871575218792, 3.945349761461, 4.054600220387, 4.148274905727, WO + 9 4.208750250838, 4.264375204694, 4.347599877644, 4.400849799253, WO + A 4.444799717300, 4.484399766180, 4.546249887017, 4.596749962676, WO + B 4.654424831530, 4.712074696931, 4.780349807847, 4.848900139028, WO + C 4.996725245386, 5.196024921292, 5.321249967502, 5.437500008443, WO + D 5.610574788100, 5.800325137870, 5.919599998740, 5.968750004278, WO + E 6.000000000000, 6*0.0D+00/ WO + DATA K_WO/ 070820 + 1 7.87313775D-05, 5.58763475D-02, 1.37778966D-01, 3.46597830D-01, WO + 2 8.57501224D-01, 2.02876979D+00, 3.15506509D+00, 4.29916494D+00, WO + 3 5.33440403D+00, 6.23201274D+00, 6.97723159D+00, 7.57974411D+00, WO + 4 7.88800815D+00, 8.15799745D+00, 8.61677304D+00, 9.36381477D+00, WO + 5 9.54860147D+00, 9.73187950D+00, 1.00820291D+01, 1.02983034D+01, WO + 6 1.05369897D+01, 1.08984601D+01, 1.10889431D+01, 1.12766768D+01, WO + 7 1.14792039D+01, 1.16582646D+01, 1.18866246D+01, 1.21471043D+01, WO + 8 1.23256297D+01, 1.25152272D+01, 1.28118157D+01, 1.30707314D+01, WO + 9 1.32367074D+01, 1.33904657D+01, 1.36377255D+01, 1.38213915D+01, WO + A 1.39943711D+01, 1.41664557D+01, 1.44569108D+01, 1.47019493D+01, WO + B 1.49781128D+01, 1.52423601D+01, 1.55349736D+01, 1.58053234D+01, WO + C 1.63151036D+01, 1.68782288D+01, 1.71799420D+01, 1.74343284D+01, WO + D 1.77795814D+01, 1.81260774D+01, 1.83320928D+01, 1.84149916D+01, WO + E 1.84671814D+01, 6*0.0D+00/ WO + DATA TK_PtO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, PtO + 2 1.055024817960, 1.141074896378, 1.245099881572, 1.361425161918, PtO + 3 1.440450055711, 1.519774961317, 1.594349894877, 1.675025193024, PtO + 4 1.752850073160, 1.837700080887, 1.916549989624, 1.997099937310, PtO + 5 2.126099803413, 2.276149872806, 2.407600248850, 2.530499825422, PtO + 6 2.682474890049, 2.833025363069, 2.969750216683, 3.144650392044, PtO + 7 3.322475225662, 3.476275170613, 3.615124809337, 3.853649767075, PtO + 8 3.946725045931, 4.047074719791, 4.135950074734, 4.223375026537, PtO + 9 4.283300141312, 4.353099878152, 4.397125093645, 4.445549801487, PtO + A 4.494125029877, 4.544324943451, 4.620049880193, 4.710724927892, PtO + B 4.798849941923, 4.877074647453, 4.956225202026, 5.121800280593, PtO + C 5.302399780594, 5.486900068122, 5.647275063876, 5.832475445121, PtO + D 5.932499892590, 5.973725100465, 6.000000000000, 8*0.0D+00/ PtO + DATA K_PtO/ 070820 + 1 2.85343308D-05, 6.56664119D-02, 1.65438600D-01, 4.16814507D-01, PtO + 2 1.02881592D+00, 2.41704939D+00, 3.79701557D+00, 5.03413013D+00, PtO + 3 5.72828192D+00, 6.32893711D+00, 6.82041518D+00, 7.28584611D+00, PtO + 4 7.68097714D+00, 8.06279925D+00, 8.38052998D+00, 8.67528483D+00, PtO + 5 9.09772636D+00, 9.53041074D+00, 9.87162830D+00, 1.01684714D+01, PtO + 6 1.05132520D+01, 1.08281278D+01, 1.10838483D+01, 1.13627869D+01, PtO + 7 1.15943588D+01, 1.17619124D+01, 1.18955137D+01, 1.20907013D+01, PtO + 8 1.21515768D+01, 1.22125254D+01, 1.22740805D+01, 1.23564760D+01, PtO + 9 1.24358901D+01, 1.25680830D+01, 1.26824103D+01, 1.28405748D+01, PtO + A 1.30312595D+01, 1.32533000D+01, 1.36108969D+01, 1.40372209D+01, PtO + B 1.44264406D+01, 1.47451003D+01, 1.50416380D+01, 1.55857063D+01, PtO + C 1.60824095D+01, 1.65128941D+01, 1.68427143D+01, 1.71889710D+01, PtO + D 1.73651403D+01, 1.74360577D+01, 1.74808078D+01, 8*0.0D+00/ PtO + DATA TK_PbO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020899990471, PbO + 2 1.053399780046, 1.137049887656, 1.236275149517, 1.348124873285, PbO + 3 1.426799880389, 1.506500147494, 1.581499946440, 1.661874899376, PbO + 4 1.819675185081, 1.985900148795, 2.152025060983, 2.318624927757, PbO + 5 2.531975153706, 2.762674836976, 3.051524935170, 3.147924964926, PbO + 6 3.244524953428, 3.391550085079, 3.452500326064, 3.517274960140, PbO + 7 3.606524864730, 3.701950217602, 3.789000144243, 3.850000369506, PbO + 8 3.912350360854, 4.043699788452, 4.095300202661, 4.146575188164, PbO + 9 4.267975035674, 4.354799589885, 4.387124866831, 4.423924954602, PbO + A 4.484799698086, 4.545400030506, 4.602225006917, 4.674024994197, PbO + B 4.751524752387, 4.821124936717, 4.891000172016, 5.049225034677, PbO + C 5.257224751818, 5.494874892834, 5.647724987848, 5.817100043415, PbO + D 5.927049846531, 5.971599992799, 6.000000000000, 8*0.0D+00/ PbO + DATA K_PbO/ 070820 + 1 -5.58271313D-05, 5.75613202D-02, 1.43455814D-01, 3.60887278D-01, PbO + 2 8.91664539D-01, 2.10394619D+00, 3.29784756D+00, 4.39005591D+00, PbO + 3 5.02954977D+00, 5.58946929D+00, 6.04903255D+00, 6.48146090D+00, PbO + 4 7.19059103D+00, 7.79589725D+00, 8.30527150D+00, 8.74695913D+00, PbO + 5 9.22547638D+00, 9.63677895D+00, 1.00163683D+01, 1.01169295D+01, PbO + 6 1.02087885D+01, 1.03431055D+01, 1.04021633D+01, 1.04696739D+01, PbO + 7 1.05695422D+01, 1.06738509D+01, 1.07500250D+01, 1.07870540D+01, PbO + 8 1.08129063D+01, 1.08660913D+01, 1.09058028D+01, 1.09647824D+01, PbO + 9 1.11926591D+01, 1.14377408D+01, 1.15506023D+01, 1.16953116D+01, PbO + A 1.19706597D+01, 1.22766571D+01, 1.25747121D+01, 1.29452286D+01, PbO + B 1.33214606D+01, 1.36327275D+01, 1.39194973D+01, 1.44833681D+01, PbO + C 1.50833377D+01, 1.56377505D+01, 1.59470885D+01, 1.62619963D+01, PbO + D 1.64552741D+01, 1.65316642D+01, 1.65798614D+01, 8*0.0D+00/ PbO + DATA TK_BiO/ 070820 + 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021199995786, BiO + 2 1.054199798603, 1.139099853284, 1.240174755632, 1.354025004194, BiO + 3 1.437500014154, 1.523050053168, 1.604450008368, 1.689775063675, BiO + 4 1.847449851441, 2.015425269199, 2.191874991276, 2.362525176422, BiO + 5 2.519325317172, 2.671724784829, 2.833575268123, 3.035374919371, BiO + 6 3.183275050302, 3.326125051561, 3.435825274725, 3.543499746079, BiO + 7 3.681400060686, 3.822800168125, 3.915649857686, 4.012124881738, BiO + 8 4.103674769110, 4.200099826433, 4.274899641596, 4.343549967559, BiO + 9 4.388650058914, 4.434600329050, 4.482275041594, 4.548249833958, BiO + A 4.606624896672, 4.689074747619, 4.775074620932, 4.846250047361, BiO + B 4.915799833599, 5.074224942945, 5.263349990872, 5.497825357797, BiO + C 5.651524931524, 5.822825161268, 5.929200130718, 5.972449847019, BiO + D 6.000000000000, 10*0.0D+00/ BiO + DATA K_BiO/ 070820 + 1 3.44630587D-05, 5.80474413D-02, 1.45174816D-01, 3.65777136D-01, BiO + 2 9.03715150D-01, 2.12967833D+00, 3.33782360D+00, 4.43837810D+00, BiO + 3 5.10609423D+00, 5.69230222D+00, 6.17430171D+00, 6.61479868D+00, BiO + 4 7.29559655D+00, 7.88748059D+00, 8.41140922D+00, 8.84704215D+00, BiO + 5 9.19162016D+00, 9.47652512D+00, 9.72856507D+00, 9.98045290D+00, BiO + 6 1.01294413D+01, 1.02490775D+01, 1.03248203D+01, 1.03848794D+01, BiO + 7 1.04426692D+01, 1.04864523D+01, 1.05120838D+01, 1.05434654D+01, BiO + 8 1.05899134D+01, 1.06762106D+01, 1.07857890D+01, 1.09349114D+01, BiO + 9 1.10664423D+01, 1.12317127D+01, 1.14348196D+01, 1.17543857D+01, BiO + A 1.20542416D+01, 1.24741399D+01, 1.28853245D+01, 1.31983005D+01, BiO + B 1.34797199D+01, 1.40391050D+01, 1.45873824D+01, 1.51428669D+01, BiO + C 1.54579588D+01, 1.57794353D+01, 1.59678400D+01, 1.60425400D+01, BiO + D 1.60896263D+01, 10*0.0D+00/ BiO + DATA TK_ThO/ 070820 + 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022775028181, ThO + 2 1.058199912575, 1.149325082136, 1.259250198086, 1.381450146032, ThO + 3 1.466650183092, 1.552999789222, 1.634925240214, 1.723474871883, ThO + 4 1.807424908507, 1.898550052308, 1.985400140805, 2.075149852684, ThO + 5 2.230574673404, 2.381174929059, 2.666774670904, 2.776249880821, ThO + 6 2.882649728895, 3.108974832862, 3.227974883535, 3.351850079329, ThO + 7 3.467699757906, 3.546374845700, 3.624075148348, 3.701925212347, ThO + 8 3.778849938620, 3.901724982359, 4.026074856937, 4.104399648539, ThO + 9 4.180075290540, 4.246125149077, 4.310525317945, 4.350825241396, ThO + A 4.391075172319, 4.429675238980, 4.467399760730, 4.546349870136, ThO + B 4.615324843050, 4.694399798635, 4.769375314055, 4.846350030007, ThO + C 4.921124881384, 5.120274950117, 5.491775151893, 5.771450200415, ThO + D 5.912625357044, 5.965750028788, 6.000000000000, 8*0.0D+00/ ThO + DATA K_ThO/ 070820 + 1 -2.14854282D-04, 6.67984625D-02, 1.70425241D-01, 4.30101364D-01, ThO + 2 1.05958513D+00, 2.47982698D+00, 3.87416079D+00, 5.10434967D+00, ThO + 3 5.80612416D+00, 6.41339665D+00, 6.91031136D+00, 7.37693830D+00, ThO + 4 7.76475745D+00, 8.13792278D+00, 8.45675849D+00, 8.75609464D+00, ThO + 5 9.21758756D+00, 9.60951414D+00, 1.02243649D+01, 1.04177753D+01, ThO + 6 1.05866950D+01, 1.09133603D+01, 1.10882573D+01, 1.12811734D+01, ThO + 7 1.14649383D+01, 1.15824322D+01, 1.16843184D+01, 1.17667078D+01, ThO + 8 1.18273975D+01, 1.18901080D+01, 1.19300783D+01, 1.19507341D+01, ThO + 9 1.19706172D+01, 1.19923649D+01, 1.20273326D+01, 1.20634232D+01, ThO + A 1.21161126D+01, 1.21855832D+01, 1.22721042D+01, 1.25018790D+01, ThO + B 1.27324040D+01, 1.30024090D+01, 1.32499961D+01, 1.34905166D+01, ThO + C 1.37102787D+01, 1.42362068D+01, 1.50434696D+01, 1.55530439D+01, ThO + D 1.57913766D+01, 1.58788370D+01, 1.59346934D+01, 8*0.0D+00/ ThO + DATA TK_BOp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BO+ + 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BO+ + 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BO+ + 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BO+ + 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BO+ + 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BO+ + 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BO+ + 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BO+ + 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BO+ + A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BO+ + B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BO+ + C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BO+ + DATA K_BOp/ 070820 + 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BO+ + 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BO+ + 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BO+ + 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BO+ + 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BO+ + 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BO+ + 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BO+ + 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BO+ + 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BO+ + A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BO+ + B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BO+ + C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BO+ + DATA TK_SiOp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiO+ + 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiO+ + 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiO+ + 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiO+ + 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiO+ + 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiO+ + 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiO+ + 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiO+ + 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiO+ + A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiO+ + B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiO+ + C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiO+ + DATA K_SiOp/ 070820 + 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiO+ + 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiO+ + 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiO+ + 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiO+ + 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiO+ + 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiO+ + 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiO+ + 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiO+ + 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiO+ + A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiO+ + B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiO+ + C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiO+ + DATA TK_POp/ 070820 + 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, PO+ + 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, PO+ + 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, PO+ + 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, PO+ + 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, PO+ + 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, PO+ + 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, PO+ + 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, PO+ + 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, PO+ + A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, PO+ + B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, PO+ + C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, PO+ + D 5.972999945391, 6.000000000000, 9*0.0D+00/ PO+ + DATA K_POp/ 070820 + 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, PO+ + 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, PO+ + 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, PO+ + 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, PO+ + 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, PO+ + 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, PO+ + 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, PO+ + 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, PO+ + 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, PO+ + A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, PO+ + B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, PO+ + C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, PO+ + D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ PO+ + DATA TK_SOp/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SO+ + 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SO+ + 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SO+ + 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SO+ + 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SO+ + 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SO+ + 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SO+ + 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SO+ + 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SO+ + A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SO+ + B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SO+ + C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SO+ + D 11*0.0D+00/ SO+ + DATA K_SOp/ 070820 + 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SO+ + 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SO+ + 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SO+ + 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SO+ + 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SO+ + 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SO+ + 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SO+ + 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SO+ + 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SO+ + A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SO+ + B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SO+ + C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SO+ + D 11*0.0D+00/ SO+ + DATA TK_AsOp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsO+ + 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsO+ + 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsO+ + 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsO+ + 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsO+ + 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsO+ + 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsO+ + 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsO+ + 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsO+ + A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsO+ + B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsO+ + C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsO+ + D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsO+ + DATA K_AsOp/ 070820 + 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsO+ + 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsO+ + 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsO+ + 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsO+ + 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsO+ + 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsO+ + 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsO+ + 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsO+ + 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsO+ + A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsO+ + B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsO+ + C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsO+ + D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsO+ + DATA TK_TaOp/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaO+ + 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaO+ + 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaO+ + 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaO+ + 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaO+ + 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaO+ + 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaO+ + 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaO+ + 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaO+ + A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaO+ + B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaO+ + C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaO+ + DATA K_TaOp/ 070820 + 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaO+ + 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaO+ + 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaO+ + 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaO+ + 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaO+ + 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaO+ + 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaO+ + 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaO+ + 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaO+ + A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaO+ + B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaO+ + C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaO+ + DATA TK_FeOm/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022175013058, FeO- + 2 1.056674870699, 1.145299991761, 1.252400063806, 1.371874936966, FeO- + 3 1.451849845604, 1.531549966717, 1.686424959378, 1.862825125086, FeO- + 4 2.040874821506, 2.150274681810, 2.260750102168, 2.355274593759, FeO- + 5 2.450975006996, 2.571299979065, 2.742900244892, 2.848400031825, FeO- + 6 2.979149685700, 3.096774974246, 3.215475066578, 3.453350192142, FeO- + 7 3.560300355728, 3.662925306529, 3.842024803510, 3.969175086457, FeO- + 8 4.026925033363, 4.087249664612, 4.162250323063, 4.269150275600, FeO- + 9 4.351350159433, 4.440849750782, 4.524424720902, 4.610624798288, FeO- + A 4.772724989877, 4.901574946262, 5.038900155359, 5.181225106762, FeO- + B 5.325724966425, 5.580475038235, 5.860399736412, 6.000000000000, FeO- + C 15*0.0D+00/ FeO- + DATA K_FeOm/ 070820 + 1 -5.20198985D-05, 6.65525982D-02, 1.68931798D-01, 4.25780981D-01, FeO- + 2 1.04980002D+00, 2.46040091D+00, 3.85453377D+00, 5.09447036D+00, FeO- + 3 5.77783041D+00, 6.36462998D+00, 7.29360865D+00, 8.10563979D+00, FeO- + 4 8.75215017D+00, 9.09302923D+00, 9.40770558D+00, 9.65925395D+00, FeO- + 5 9.90030150D+00, 1.01851041D+01, 1.05531430D+01, 1.07545010D+01, FeO- + 6 1.09763823D+01, 1.11508571D+01, 1.13058747D+01, 1.15764909D+01, FeO- + 7 1.16946002D+01, 1.18149817D+01, 1.20681827D+01, 1.23083677D+01, FeO- + 8 1.24397040D+01, 1.25921669D+01, 1.28000723D+01, 1.31151728D+01, FeO- + 9 1.33564704D+01, 1.36062831D+01, 1.38229965D+01, 1.40293781D+01, FeO- + A 1.43772662D+01, 1.46257487D+01, 1.48721898D+01, 1.51141634D+01, FeO- + B 1.53505850D+01, 1.57536374D+01, 1.61853694D+01, 1.63982742D+01, FeO- + C 15*0.0D+00/ FeO- + DATA TK_LiF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, LiF + 2 1.051649900950, 1.132425168272, 1.229124990006, 1.338250109885, LiF + 3 1.412199896455, 1.486950187453, 1.630500123177, 1.788799937051, LiF + 4 1.948700029858, 2.069899700935, 2.189849612907, 2.304300156882, LiF + 5 2.407975186595, 2.759175051414, 2.946525022542, 3.167574545599, LiF + 6 3.404399842996, 3.575474905671, 3.667849627753, 3.763174941827, LiF + 7 3.839249990157, 3.893300103341, 3.944349805288, 3.993525139574, LiF + 8 4.041474709027, 4.135200204211, 4.182874966373, 4.232400060792, LiF + 9 4.289375048948, 4.344750219198, 4.426299967843, 4.457875405722, LiF + A 4.495725039063, 4.531350028520, 4.567475100664, 4.610249716635, LiF + B 4.659050013045, 4.712249666991, 4.763950111535, 4.816900005681, LiF + C 4.868625128025, 4.995775041979, 5.085749905743, 5.202775317460, LiF + D 5.260600139149, 5.319124841071, 5.461924730581, 5.534499920546, LiF + E 5.611324941456, 5.732750016141, 5.848875135988, 5.944374796927, LiF + F 5.978124862469, 6.000000000000, 1*0.0D+00/ LiF + DATA K_LiF/ 070820 + 1 4.62128764D-06, 5.69246609D-02, 1.41365666D-01, 3.56134289D-01, LiF + 2 8.80312583D-01, 2.08039049D+00, 3.27900795D+00, 4.38131061D+00, LiF + 3 5.00667893D+00, 5.55699996D+00, 6.42897369D+00, 7.17844954D+00, LiF + 4 7.77712442D+00, 8.15623396D+00, 8.48652524D+00, 8.77142327D+00, LiF + 5 9.00989699D+00, 9.69450448D+00, 9.97725392D+00, 1.02411105D+01, LiF + 6 1.04529697D+01, 1.05678254D+01, 1.06200384D+01, 1.06732309D+01, LiF + 7 1.07266548D+01, 1.07812634D+01, 1.08542351D+01, 1.09492862D+01, LiF + 8 1.10658564D+01, 1.13448299D+01, 1.15005411D+01, 1.16650451D+01, LiF + 9 1.18545399D+01, 1.20401818D+01, 1.23326068D+01, 1.24594108D+01, LiF + A 1.26260121D+01, 1.27982969D+01, 1.29866130D+01, 1.32219143D+01, LiF + B 1.34971033D+01, 1.37940093D+01, 1.40716156D+01, 1.43405447D+01, LiF + C 1.45867002D+01, 1.51223086D+01, 1.54432610D+01, 1.57846077D+01, LiF + D 1.59186531D+01, 1.60310501D+01, 1.62276115D+01, 1.63028927D+01, LiF + E 1.63768991D+01, 1.64956490D+01, 1.66189372D+01, 1.67286299D+01, LiF + F 1.67690613D+01, 1.67956946D+01, 1*0.0D+00/ LiF + DATA TK_BeF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BeF + 2 1.050450101113, 1.129275101195, 1.223874866984, 1.330824951344, BeF + 3 1.401000114444, 1.471824828889, 1.606550045345, 1.756925159117, BeF + 4 1.912674923582, 2.070299747518, 2.246550207826, 2.390600242439, BeF + 5 2.526599952619, 2.726325146873, 2.865999981696, 3.055650189852, BeF + 6 3.249375109517, 3.492025211917, 3.581900339729, 3.671799753395, BeF + 7 3.818924863943, 3.932774937176, 4.016925032791, 4.095550162090, BeF + 8 4.151049842503, 4.202150267890, 4.271550202552, 4.325249857236, BeF + 9 4.393650172496, 4.466899845034, 4.508749967671, 4.550600099358, BeF + A 4.608199971895, 4.673174808762, 4.724500283708, 4.777700108336, BeF + B 4.846574990962, 4.916049793454, 5.072500229685, 5.275899823587, BeF + C 5.407700227515, 5.532300219621, 5.678349950043, 5.833100348333, BeF + D 5.932824959688, 5.973850127202, 6.000000000000, 8*0.0D+00/ BeF + DATA K_BeF/ 070820 + 1 -7.65531786D-05, 5.28167527D-02, 1.30459456D-01, 3.28434682D-01, BeF + 2 8.12920348D-01, 1.92465898D+00, 3.04365769D+00, 4.08045182D+00, BeF + 3 4.65398477D+00, 5.16201425D+00, 5.96908191D+00, 6.68142540D+00, BeF + 4 7.26973550D+00, 7.75764680D+00, 8.21903436D+00, 8.55416815D+00, BeF + 5 8.84650812D+00, 9.23590135D+00, 9.47553696D+00, 9.75316305D+00, BeF + 6 9.98262161D+00, 1.02057519D+01, 1.02739469D+01, 1.03373745D+01, BeF + 7 1.04440205D+01, 1.05449192D+01, 1.06374092D+01, 1.07461383D+01, BeF + 8 1.08435801D+01, 1.09528865D+01, 1.11319425D+01, 1.12915905D+01, BeF + 9 1.15206255D+01, 1.18101927D+01, 1.20035015D+01, 1.22174379D+01, BeF + A 1.25364051D+01, 1.29086533D+01, 1.31973851D+01, 1.34837521D+01, BeF + B 1.38297552D+01, 1.41490826D+01, 1.47681106D+01, 1.54096894D+01, BeF + C 1.57554305D+01, 1.60472855D+01, 1.63590047D+01, 1.66649968D+01, BeF + D 1.68527576D+01, 1.69282639D+01, 1.69759144D+01, 8*0.0D+00/ BeF + DATA TK_BF/ 070820 + 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022100011729, BF + 2 1.056474864306, 1.144824980617, 1.250925037380, 1.371399922756, BF + 3 1.450374816324, 1.530200198120, 1.680899854952, 1.847599854476, BF + 4 2.020525372945, 2.142424951661, 2.273149925751, 2.386999889383, BF + 5 2.503649827437, 2.639900319003, 2.794274911512, 2.962824696471, BF + 6 3.177924848381, 3.370825066731, 3.518100051645, 3.655724880133, BF + 7 3.755375050770, 3.857974999556, 3.931824995870, 4.012049894336, BF + 8 4.071725074331, 4.127699628042, 4.166324744693, 4.206600267572, BF + 9 4.286300118377, 4.348650093136, 4.394875434456, 4.436200222530, BF + A 4.500924853626, 4.555800166726, 4.620574996773, 4.679000091705, BF + B 4.751524752387, 4.824224930577, 4.941374872232, 5.108374925790, BF + C 5.311625137745, 5.532775215987, 5.829050083604, 5.931949982091, BF + D 6.000000000000, 10*0.0D+00/ BF + DATA K_BF/ 070820 + 1 -4.26380930D-05, 6.48934243D-02, 1.64276827D-01, 4.14101385D-01, BF + 2 1.02253508D+00, 2.40671195D+00, 3.77903470D+00, 5.03134247D+00, BF + 3 5.71086690D+00, 6.30499115D+00, 7.22363260D+00, 8.00855977D+00, BF + 4 8.64546373D+00, 9.01962166D+00, 9.37374880D+00, 9.65390039D+00, BF + 5 9.92058242D+00, 1.02095714D+01, 1.05066218D+01, 1.07895673D+01, BF + 6 1.10856640D+01, 1.12954332D+01, 1.14260271D+01, 1.15281049D+01, BF + 7 1.15898968D+01, 1.16399478D+01, 1.16645967D+01, 1.16802445D+01, BF + 8 1.16892541D+01, 1.17044323D+01, 1.17240140D+01, 1.17557117D+01, BF + 9 1.18554713D+01, 1.19640744D+01, 1.20613755D+01, 1.21636565D+01, BF + A 1.23621907D+01, 1.25699982D+01, 1.28485301D+01, 1.31104417D+01, BF + B 1.34268415D+01, 1.37216655D+01, 1.41429053D+01, 1.46453409D+01, BF + C 1.51479463D+01, 1.56088375D+01, 1.61462208D+01, 1.63205947D+01, BF + D 1.64337465D+01, 10*0.0D+00/ BF + DATA TK_NaF/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, NaF + 2 1.048700147185, 1.124800005315, 1.215650155028, 1.319075144396, NaF + 3 1.387524800329, 1.456874963758, 1.589400149200, 1.733450103434, NaF + 4 1.882400190206, 2.010375165481, 2.144975436765, 2.268100060047, NaF + 5 2.383824978934, 2.740449871320, 3.111950070582, 3.402875101709, NaF + 6 3.521925140738, 3.610449750325, 3.655849905917, 3.700324876025, NaF + 7 3.739874785158, 3.777025064595, 3.822725180814, 3.867200252902, NaF + 8 3.905974944210, 3.944324809758, 3.997025318161, 4.058600110023, NaF + 9 4.112875139736, 4.168824836096, 4.244125054043, 4.317775074192, NaF + A 4.374949995240, 4.424875155132, 4.464400036300, 4.504750055079, NaF + B 4.537975310307, 4.569574757822, 4.635225184823, 4.688899777038, NaF + C 4.745074894469, 4.806700019631, 4.869524981655, 4.992700257669, NaF + D 5.082300423786, 5.176849860615, 5.286975274910, 5.384100040744, NaF + E 5.751674703730, 5.904249862178, 5.962424629225, 6.000000000000, NaF + F 3*0.0D+00/ NaF + DATA K_NaF/ 070820 + 1 -9.15424876D-05, 5.44476899D-02, 1.32947575D-01, 3.34859681D-01, NaF + 2 8.30242631D-01, 1.97013665D+00, 3.11738622D+00, 4.19325612D+00, NaF + 3 4.79523061D+00, 5.33091934D+00, 6.18535620D+00, 6.92009363D+00, NaF + 4 7.52642520D+00, 7.95755496D+00, 8.34606514D+00, 8.65733998D+00, NaF + 5 8.91858914D+00, 9.55937452D+00, 1.00031020D+01, 1.02345370D+01, NaF + 6 1.03064991D+01, 1.03534817D+01, 1.03767558D+01, 1.04008445D+01, NaF + 7 1.04258424D+01, 1.04559530D+01, 1.05091584D+01, 1.05878064D+01, NaF + 8 1.06841651D+01, 1.08054244D+01, 1.10050334D+01, 1.12630870D+01, NaF + 9 1.14935715D+01, 1.17235882D+01, 1.20151961D+01, 1.22836754D+01, NaF + A 1.24899439D+01, 1.26796197D+01, 1.28436657D+01, 1.30285601D+01, NaF + B 1.31947514D+01, 1.33629594D+01, 1.37317040D+01, 1.40370889D+01, NaF + C 1.43475360D+01, 1.46696275D+01, 1.49750590D+01, 1.55093922D+01, NaF + D 1.58527788D+01, 1.61832880D+01, 1.65363406D+01, 1.68246634D+01, NaF + E 1.77586546D+01, 1.80866036D+01, 1.82044843D+01, 1.82787880D+01, NaF + F 3*0.0D+00/ NaF + DATA TK_MgF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MgF + 2 1.050400109453, 1.129225099780, 1.223599858719, 1.330374942383, MgF + 3 1.401525124909, 1.473824871788, 1.612300181600, 1.765249875109, MgF + 4 1.920525088248, 2.047074720053, 2.171874752575, 2.298099793933, MgF + 5 2.406124965642, 2.602649929655, 2.746875290716, 2.966599886056, MgF + 6 3.183575116910, 3.338724888465, 3.480499645855, 3.624375093871, MgF + 7 3.721025082341, 3.819799718266, 3.863899966358, 3.905399821747, MgF + 8 3.980449644174, 4.035124885258, 4.089625083582, 4.170100071665, MgF + 9 4.214500063155, 4.263575033034, 4.306350075869, 4.350425303845, MgF + A 4.439924583372, 4.474125186649, 4.511924906045, 4.575699943680, MgF + B 4.641750042936, 4.696925095891, 4.753899887064, 4.818100030737, MgF + C 4.882799744155, 5.010725102746, 5.208300316761, 5.329624987655, MgF + D 5.443849869475, 5.610624798324, 5.797149707211, 5.918599778384, MgF + E 5.968324914881, 6.000000000000, 5*0.0D+00/ MgF + DATA K_MgF/ 070820 + 1 3.37711394D-05, 5.22476873D-02, 1.28893947D-01, 3.23930904D-01, MgF + 2 8.01887392D-01, 1.89974850D+00, 3.00271888D+00, 4.02622456D+00, MgF + 3 4.60102542D+00, 5.11271535D+00, 5.92820085D+00, 6.63802053D+00, MgF + 4 7.21314916D+00, 7.60502222D+00, 7.94337139D+00, 8.25005379D+00, MgF + 5 8.48987801D+00, 8.87703328D+00, 9.12013076D+00, 9.42529131D+00, MgF + 6 9.65936931D+00, 9.79350560D+00, 9.89559761D+00, 9.98126886D+00, MgF + 7 1.00319235D+01, 1.00869059D+01, 1.01174059D+01, 1.01535729D+01, MgF + 8 1.02526554D+01, 1.03674223D+01, 1.05241715D+01, 1.08127464D+01, MgF + 9 1.09837097D+01, 1.11709395D+01, 1.13291652D+01, 1.14877438D+01, MgF + A 1.18151060D+01, 1.19519729D+01, 1.21158786D+01, 1.24219860D+01, MgF + B 1.27620520D+01, 1.30465032D+01, 1.33291205D+01, 1.36275861D+01, MgF + C 1.39049743D+01, 1.43886922D+01, 1.50013749D+01, 1.53192816D+01, MgF + D 1.55898030D+01, 1.59479543D+01, 1.63116210D+01, 1.65333760D+01, MgF + E 1.66214893D+01, 1.66769095D+01, 5*0.0D+00/ MgF + DATA TK_AlF/ 070820 + 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022725026478, AlF + 2 1.058099910360, 1.149150078222, 1.255400127465, 1.376125031350, AlF + 3 1.476924936854, 1.576599843150, 1.679824832297, 1.775625105954, AlF + 4 1.854674995808, 1.933374907002, 2.111274937607, 2.244424976383, AlF + 5 2.375749879747, 2.587899697269, 2.783575086737, 2.982375047101, AlF + 6 3.216549882457, 3.357400074128, 3.496925292254, 3.603299832960, AlF + 7 3.712024709002, 3.779949750826, 3.853149845765, 3.932524880429, AlF + 8 4.005749978682, 4.055775175338, 4.106099773993, 4.201725176369, AlF + 9 4.246325191907, 4.293299697822, 4.353474814564, 4.436375194545, AlF + A 4.467174798667, 4.499975014333, 4.537850330584, 4.572725179415, AlF + B 4.618225178497, 4.669599998887, 4.740274830431, 4.812275042721, AlF + C 4.888825092274, 4.965924993482, 5.140650228928, 5.324549888156, AlF + D 5.508599924040, 5.657350230672, 5.831125167152, 5.932924980334, AlF + E 6.000000000000, 6*0.0D+00/ AlF + DATA K_AlF/ 070820 + 1 -7.20928028D-06, 6.32783629D-02, 1.61145345D-01, 4.05542362D-01, AlF + 2 9.99515052D-01, 2.34161307D+00, 3.62273817D+00, 4.78678246D+00, AlF + 3 5.57577539D+00, 6.23151519D+00, 6.81191457D+00, 7.28281064D+00, AlF + 4 7.63290209D+00, 7.95273196D+00, 8.58844571D+00, 8.99962199D+00, AlF + 5 9.36166895D+00, 9.86657073D+00, 1.02473560D+01, 1.05556659D+01, AlF + 6 1.08340953D+01, 1.09667778D+01, 1.10775645D+01, 1.11497079D+01, AlF + 7 1.12122215D+01, 1.12448410D+01, 1.12748293D+01, 1.13066294D+01, AlF + 8 1.13483524D+01, 1.13923857D+01, 1.14529588D+01, 1.16044360D+01, AlF + 9 1.16831677D+01, 1.17674047D+01, 1.18780728D+01, 1.20544157D+01, AlF + A 1.21351427D+01, 1.22337853D+01, 1.23646713D+01, 1.24995411D+01, AlF + B 1.26902320D+01, 1.29151759D+01, 1.32231587D+01, 1.35212623D+01, AlF + C 1.38145965D+01, 1.40851087D+01, 1.46176796D+01, 1.50853221D+01, AlF + D 1.54872930D+01, 1.57790525D+01, 1.60944610D+01, 1.62701459D+01, AlF + E 1.63831289D+01, 6*0.0D+00/ AlF + DATA TK_SiF/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, SiF + 2 1.052674763228, 1.134500221630, 1.238924935227, 1.358875117875, SiF + 3 1.433824907033, 1.514324846002, 1.596099807326, 1.683599904252, SiF + 4 1.790574985780, 1.904400201276, 2.018225083774, 2.135700117129, SiF + 5 2.278624975145, 2.410049861077, 2.593449943279, 2.782225208051, SiF + 6 3.044700028262, 3.278749947135, 3.406575081283, 3.537375343444, SiF + 7 3.666899649200, 3.796899762681, 3.877974677688, 3.961224829484, SiF + 8 4.025449727212, 4.098375038598, 4.156249999199, 4.210624936600, SiF + 9 4.278799941489, 4.328675142942, 4.392050004179, 4.436775130578, SiF + A 4.480499662707, 4.519550375390, 4.556774997043, 4.607375064381, SiF + B 4.663525202491, 4.720425190561, 4.775349679884, 4.844775216708, SiF + C 4.915249921919, 5.072400208134, 5.252099635748, 5.367575280327, SiF + D 5.477524961863, 5.639950342357, 5.817475124210, 5.926524933204, SiF + E 5.971425022812, 6.000000000000, 5*0.0D+00/ SiF + DATA K_SiF/ 070820 + 1 7.93366867D-05, 5.23856689D-02, 1.30381954D-01, 3.28193363D-01, SiF + 2 8.11925704D-01, 1.91085257D+00, 3.07527084D+00, 4.15627037D+00, SiF + 3 4.72512404D+00, 5.26603476D+00, 5.75637091D+00, 6.22830760D+00, SiF + 4 6.74582569D+00, 7.23881428D+00, 7.68387747D+00, 8.10152752D+00, SiF + 5 8.56085777D+00, 8.94095654D+00, 9.40614422D+00, 9.80419009D+00, SiF + 6 1.02291817D+01, 1.05079697D+01, 1.06333088D+01, 1.07489432D+01, SiF + 7 1.08533797D+01, 1.09463198D+01, 1.09959988D+01, 1.10410813D+01, SiF + 8 1.10781248D+01, 1.11401763D+01, 1.12209297D+01, 1.13293050D+01, SiF + 9 1.15032565D+01, 1.16486041D+01, 1.18507824D+01, 1.20093639D+01, SiF + A 1.21830358D+01, 1.23564890D+01, 1.25371304D+01, 1.27998962D+01, SiF + B 1.31008358D+01, 1.34013131D+01, 1.36783503D+01, 1.40045665D+01, SiF + C 1.43070268D+01, 1.48871578D+01, 1.54249553D+01, 1.57193507D+01, SiF + D 1.59724459D+01, 1.63104729D+01, 1.66456297D+01, 1.68391772D+01, SiF + E 1.69167924D+01, 1.69656440D+01, 5*0.0D+00/ SiF + DATA TK_PF/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, PF + 2 1.051849867590, 1.133000182692, 1.229900012656, 1.339225140153, PF + 3 1.412974911707, 1.487375197613, 1.629875108995, 1.786524874042, PF + 4 1.944850156511, 2.065024598193, 2.182424899527, 2.295150054448, PF + 5 2.393925226142, 2.662650351122, 2.785499954362, 2.948225104249, PF + 6 3.122600406463, 3.328200239955, 3.492800267888, 3.650299687491, PF + 7 3.772525016778, 3.883599932508, 3.967249757370, 4.048374837448, PF + 8 4.126399760829, 4.211024869195, 4.273949803811, 4.369974876537, PF + 9 4.433150019547, 4.482500089622, 4.521550189859, 4.558725135570, PF + A 4.608324950389, 4.663425219074, 4.739874793654, 4.815949793127, PF + B 4.942000008076, 5.089099960164, 5.281700086770, 5.499175148701, PF + C 5.650324675824, 5.823025128958, 5.929250141262, 5.972449847019, PF + D 6.000000000000, 10*0.0D+00/ PF + DATA K_PF/ 070820 + 1 -1.10278772D-04, 5.72368550D-02, 1.41644582D-01, 3.57190474D-01, PF + 2 8.83126122D-01, 2.08743277D+00, 3.28652977D+00, 4.38865387D+00, PF + 3 5.01113062D+00, 5.55813494D+00, 6.42365971D+00, 7.16685976D+00, PF + 4 7.76208497D+00, 8.13992730D+00, 8.46512452D+00, 8.74742033D+00, PF + 5 8.97599366D+00, 9.51973216D+00, 9.72903803D+00, 9.96802008D+00, PF + 6 1.01799805D+01, 1.03802568D+01, 1.05092385D+01, 1.06195155D+01, PF + 7 1.07065954D+01, 1.07867424D+01, 1.08424914D+01, 1.08905136D+01, PF + 8 1.09384523D+01, 1.10174187D+01, 1.11152045D+01, 1.13497911D+01, PF + 9 1.15647388D+01, 1.17703529D+01, 1.19573507D+01, 1.21528402D+01, PF + A 1.24318622D+01, 1.27512908D+01, 1.31845912D+01, 1.35857620D+01, PF + B 1.41706972D+01, 1.47391807D+01, 1.53422008D+01, 1.58918724D+01, PF + C 1.62196921D+01, 1.65581970D+01, 1.67527137D+01, 1.68295101D+01, PF + D 1.68778796D+01, 10*0.0D+00/ PF + DATA TK_SF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SF + 2 1.050625071922, 1.129825116762, 1.224224877504, 1.331024955327, SF + 3 1.401975133878, 1.474424883062, 1.616174814625, 1.770149973468, SF + 4 1.918050020187, 2.074824849507, 2.212399620851, 2.326700170056, SF + 5 2.441374870402, 2.684575318190, 2.793099667856, 2.911225097345, SF + 6 3.155549846184, 3.365974959003, 3.492975238248, 3.617725249777, SF + 7 3.741625127274, 3.879475004720, 3.967174770953, 4.056999965359, SF + 8 4.139800299191, 4.216724864932, 4.273299914801, 4.328475175886, SF + 9 4.411475165334, 4.472724894704, 4.516550080880, 4.554350167305, SF + A 4.604899550295, 4.653250037816, 4.693100021480, 4.733599892515, SF + B 4.814249708216, 4.941574915702, 5.088074734709, 5.284199975167, SF + C 5.500424946255, 5.650624739749, 5.822625193579, 5.929125114903, SF + D 5.972399855594, 6.000000000000, 9*0.0D+00/ SF + DATA K_SF/ 070820 + 1 5.89403885D-05, 5.63020408D-02, 1.38201197D-01, 3.47441390D-01, SF + 2 8.60314011D-01, 2.03666664D+00, 3.21104804D+00, 4.29862421D+00, SF + 3 4.90641805D+00, 5.44916675D+00, 6.32760861D+00, 7.07302340D+00, SF + 4 7.64123917D+00, 8.12841003D+00, 8.48574051D+00, 8.74852902D+00, SF + 5 8.99012154D+00, 9.44081994D+00, 9.61396398D+00, 9.78237906D+00, SF + 6 1.00703661D+01, 1.02666662D+01, 1.03697126D+01, 1.04645921D+01, SF + 7 1.05553359D+01, 1.06525392D+01, 1.07117303D+01, 1.07717754D+01, SF + 8 1.08340725D+01, 1.09149896D+01, 1.10044725D+01, 1.11285605D+01, SF + 9 1.13993717D+01, 1.16706214D+01, 1.19020212D+01, 1.21228957D+01, SF + A 1.24388371D+01, 1.27498256D+01, 1.30040898D+01, 1.32555436D+01, SF + B 1.37254088D+01, 1.43725560D+01, 1.49868743D+01, 1.56437260D+01, SF + C 1.62191942D+01, 1.65587009D+01, 1.69072502D+01, 1.71075656D+01, SF + D 1.71863271D+01, 1.72358674D+01, 9*0.0D+00/ SF + DATA TK_KF/ 070820 + 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, KF + 2 1.049300160565, 1.126375032324, 1.218400062245, 1.322850158144, KF + 3 1.391624903121, 1.460675046566, 1.594349894877, 1.744024872578, KF + 4 1.896225004179, 2.014100145727, 2.134125049164, 2.245399964233, KF + 5 2.357375052147, 2.570449797130, 3.079525022803, 3.317275052603, KF + 6 3.486199905039, 3.567225046465, 3.648749818885, 3.709350140818, KF + 7 3.779999742290, 3.832125381280, 3.872075322230, 3.912325355358, KF + 8 3.960774909291, 4.015950186622, 4.089425040149, 4.165499880786, KF + 9 4.234849682773, 4.301474957030, 4.370700024334, 4.432799944839, KF + A 4.472724894704, 4.515050339196, 4.568050013587, 4.643700169543, KF + B 4.701825202039, 4.765225301395, 4.831175196838, 4.897250075134, KF + C 5.028499984166, 5.189524669742, 5.417974638430, 5.660925051211, KF + D 5.838499827162, 5.938299862270, 5.975775248746, 6.000000000000, KF + E 7*0.0D+00/ KF + DATA K_KF/ 070820 + 1 9.59330337D-05, 5.46668039D-02, 1.33886159D-01, 3.36803914D-01, KF + 2 8.33844599D-01, 1.97726243D+00, 3.12593598D+00, 4.19796932D+00, KF + 3 4.79419423D+00, 5.32017006D+00, 6.17005344D+00, 6.91976790D+00, KF + 4 7.52530498D+00, 7.91538159D+00, 8.25921574D+00, 8.53940846D+00, KF + 5 8.78992018D+00, 9.19227746D+00, 9.84014126D+00, 1.00315527D+01, KF + 6 1.01356470D+01, 1.01788726D+01, 1.02237811D+01, 1.02666028D+01, KF + 7 1.03453113D+01, 1.04379090D+01, 1.05335416D+01, 1.06504158D+01, KF + 8 1.08119227D+01, 1.10112634D+01, 1.12818185D+01, 1.15524348D+01, KF + 9 1.17858780D+01, 1.20005222D+01, 1.22235206D+01, 1.24406634D+01, KF + A 1.25985252D+01, 1.27865159D+01, 1.30509353D+01, 1.34631596D+01, KF + B 1.37850658D+01, 1.41247903D+01, 1.44577387D+01, 1.47681512D+01, KF + C 1.53198662D+01, 1.58976115D+01, 1.65746975D+01, 1.71631958D+01, KF + D 1.75346296D+01, 1.77279056D+01, 1.77981703D+01, 1.78429913D+01, KF + E 7*0.0D+00/ KF + DATA TK_CaF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CaF + 2 1.049650168369, 1.127275047230, 1.219999800085, 1.325424833802, CaF + 3 1.395399979863, 1.466375177453, 1.602299949090, 1.751500035305, CaF + 4 1.902650137509, 2.012599823488, 2.131674824672, 2.240674927773, CaF + 5 2.347274874494, 2.654249848731, 2.852474952425, 3.054950288429, CaF + 6 3.280724898247, 3.374275127538, 3.469950241027, 3.568499938115, CaF + 7 3.676624905114, 3.756299902322, 3.838824902674, 3.899124761835, CaF + 8 3.960799904857, 4.020950315096, 4.071274979958, 4.128224742242, CaF + 9 4.187025089335, 4.255575038314, 4.318549946675, 4.370650013461, CaF + A 4.432274919338, 4.472199899711, 4.516525085185, 4.568699904572, CaF + B 4.640975173566, 4.695074711372, 4.754950107892, 4.819774725915, CaF + C 4.885150193555, 5.016950003427, 5.207825389171, 5.329400025435, CaF + D 5.445799854413, 5.615949980862, 5.802624795293, 5.920849941155, CaF + E 5.969225104191, 6.000000000000, 5*0.0D+00/ CaF + DATA K_CaF/ 070820 + 1 -1.95134039D-05, 5.13371605D-02, 1.25700123D-01, 3.16339691D-01, CaF + 2 7.83813513D-01, 1.85887562D+00, 2.93966549D+00, 3.95056144D+00, CaF + 3 4.51740188D+00, 5.02217796D+00, 5.82896843D+00, 6.52975622D+00, CaF + 4 7.09857894D+00, 7.44770114D+00, 7.78056000D+00, 8.05345956D+00, CaF + 5 8.29641528D+00, 8.88069446D+00, 9.17243534D+00, 9.41016577D+00, CaF + 6 9.61787632D+00, 9.68984680D+00, 9.75745079D+00, 9.82626128D+00, CaF + 7 9.91667903D+00, 1.00099350D+01, 1.01493617D+01, 1.02907126D+01, CaF + 8 1.04740287D+01, 1.06820467D+01, 1.08661712D+01, 1.10732909D+01, CaF + 9 1.12773664D+01, 1.14988370D+01, 1.16899191D+01, 1.18464481D+01, CaF + A 1.20448823D+01, 1.21903985D+01, 1.23733742D+01, 1.26170049D+01, CaF + B 1.29862281D+01, 1.32677140D+01, 1.35699134D+01, 1.38779672D+01, CaF + C 1.41654637D+01, 1.46766601D+01, 1.52838010D+01, 1.56094696D+01, CaF + D 1.58888482D+01, 1.62550638D+01, 1.66163155D+01, 1.68298335D+01, CaF + E 1.69146052D+01, 1.69678608D+01, 5*0.0D+00/ CaF + DATA TK_ScF/ 070820 + 1 1.000000000000, 1.003375065592, 1.008600201212, 1.021975009515, ScF + 2 1.056174854717, 1.144199964952, 1.249675009156, 1.367349828291, ScF + 3 1.450949827738, 1.536274872297, 1.619549881336, 1.709900046487, ScF + 4 1.787349894697, 1.871574913115, 1.951799836058, 2.035424943257, ScF + 5 2.195049721956, 2.339875137483, 2.559125231691, 2.738275056150, ScF + 6 2.914874970430, 3.096874957675, 3.422124733303, 3.544374933750, ScF + 7 3.629875094561, 3.710849898387, 3.799024981961, 3.918424760613, ScF + 8 4.087149681616, 4.187475014438, 4.281825134828, 4.352574967176, ScF + 9 4.428149910579, 4.489999763548, 4.528250027396, 4.565274646071, ScF + A 4.614799808642, 4.670150060937, 4.740874956912, 4.810925262734, ScF + B 4.897500031262, 4.986825035852, 5.148749825745, 5.330500028441, ScF + C 5.509725152858, 5.655399809473, 5.827775282359, 5.931849998364, ScF + D 5.973425036297, 6.000000000000, 9*0.0D+00/ ScF + DATA K_ScF/ 070820 + 1 1.56915316D-05, 6.36035259D-02, 1.61146982D-01, 4.05979801D-01, ScF + 2 1.00151147D+00, 2.35221519D+00, 3.67993100D+00, 4.86622830D+00, ScF + 3 5.55986239D+00, 6.16569637D+00, 6.67567646D+00, 7.15598140D+00, ScF + 4 7.51958393D+00, 7.87553967D+00, 8.18453495D+00, 8.48193705D+00, ScF + 5 8.99510689D+00, 9.41005638D+00, 9.95404207D+00, 1.03212552D+01, ScF + 6 1.06170326D+01, 1.08618940D+01, 1.11846262D+01, 1.12796636D+01, ScF + 7 1.13454179D+01, 1.14138087D+01, 1.15000257D+01, 1.16369929D+01, ScF + 8 1.18645198D+01, 1.20174564D+01, 1.21727550D+01, 1.23024038D+01, ScF + 9 1.24730185D+01, 1.26589404D+01, 1.28002617D+01, 1.29547778D+01, ScF + A 1.31811832D+01, 1.34468649D+01, 1.37842888D+01, 1.41013271D+01, ScF + B 1.44610029D+01, 1.47944373D+01, 1.53146568D+01, 1.57999699D+01, ScF + C 1.62081046D+01, 1.65045703D+01, 1.68273316D+01, 1.70115526D+01, ScF + D 1.70833956D+01, 1.71288603D+01, 9*0.0D+00/ ScF + DATA TK_MnF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, MnF + 2 1.050600076092, 1.129750114639, 1.224349881261, 1.331374962296, MnF + 3 1.402675147980, 1.475074895541, 1.613425039264, 1.765199873949, MnF + 4 1.919550062862, 2.032175197150, 2.154099897345, 2.266475103995, MnF + 5 2.373375270818, 2.708425301777, 2.895150426374, 3.084525129768, MnF + 6 3.325199839750, 3.409799865890, 3.496300163363, 3.584850069890, MnF + 7 3.670100042239, 3.778999913012, 3.832400440104, 3.888074928849, MnF + 8 3.955975143065, 4.022250099586, 4.113050109973, 4.163975132521, MnF + 9 4.216324936550, 4.275074640629, 4.334200182902, 4.382949796208, MnF + A 4.424900160409, 4.459650108687, 4.493950059511, 4.532975197861, MnF + B 4.566299857870, 4.649324730788, 4.704475015388, 4.761025049322, MnF + C 4.829075086030, 4.898524853745, 5.037250335973, 5.224350235775, MnF + D 5.344675200463, 5.457550437035, 5.623800201797, 5.806725020971, MnF + E 5.922599679341, 5.969900246174, 6.000000000000, 4*0.0D+00/ MnF + DATA K_MnF/ 070820 + 1 -4.30715818D-05, 5.47566957D-02, 1.34555634D-01, 3.38438385D-01, MnF + 2 8.37840894D-01, 1.98393300D+00, 3.13171403D+00, 4.19500619D+00, MnF + 3 4.79106049D+00, 5.32059280D+00, 6.16113046D+00, 6.88647383D+00, MnF + 4 7.47402383D+00, 7.83410829D+00, 8.17638498D+00, 8.45849542D+00, MnF + 5 8.70276603D+00, 9.33442554D+00, 9.60361444D+00, 9.82515820D+00, MnF + 6 1.00487856D+01, 1.01155970D+01, 1.01794547D+01, 1.02431588D+01, MnF + 7 1.03093195D+01, 1.04196793D+01, 1.04934104D+01, 1.05889498D+01, MnF + 8 1.07334543D+01, 1.09020582D+01, 1.11646062D+01, 1.13198838D+01, MnF + 9 1.14803916D+01, 1.16586595D+01, 1.18369357D+01, 1.19881152D+01, MnF + A 1.21276101D+01, 1.22543887D+01, 1.23924980D+01, 1.25664770D+01, MnF + B 1.27277841D+01, 1.31592942D+01, 1.34491858D+01, 1.37358887D+01, MnF + C 1.40593540D+01, 1.43626542D+01, 1.48922205D+01, 1.54767546D+01, MnF + D 1.57947245D+01, 1.60628536D+01, 1.64183101D+01, 1.67709924D+01, MnF + E 1.69798371D+01, 1.70626136D+01, 1.71146457D+01, 4*0.0D+00/ MnF + DATA TK_NiF/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, NiF + 2 1.053199775406, 1.136325010359, 1.231050045077, 1.349424902573, NiF + 3 1.487400198210, 1.633825208923, 1.785824856516, 1.951549831480, NiF + 4 2.102574950842, 2.251524752695, 2.401774988353, 2.573525065976, NiF + 5 2.933750155483, 3.237600184437, 3.448425061262, 3.561400174200, NiF + 6 3.669549968921, 3.770250421427, 3.865024790066, 4.058775146672, NiF + 7 4.149924638142, 4.222124901539, 4.290924786646, 4.330049935694, NiF + 8 4.368725097876, 4.424900160409, 4.474925353475, 4.515550253091, NiF + 9 4.554825268625, 4.607150014069, 4.671599814479, 4.731499864560, NiF + A 4.793449746944, 4.866775153342, 4.940574698352, 5.108874841153, NiF + B 5.289949958732, 5.513149937963, 5.658225143146, 5.822100132452, NiF + C 5.929350162349, 5.972474842731, 6.000000000000, 12*0.0D+00/ NiF + DATA K_NiF/ 070820 + 1 6.05121941D-05, 6.42878482D-02, 1.60279994D-01, 4.03997316D-01, NiF + 2 9.97613626D-01, 2.34911223D+00, 3.63087700D+00, 4.92404221D+00, NiF + 3 6.10010246D+00, 7.06172995D+00, 7.83832056D+00, 8.51036955D+00, NiF + 4 9.01953584D+00, 9.45930644D+00, 9.85760669D+00, 1.02651135D+01, NiF + 5 1.09726973D+01, 1.14425747D+01, 1.17085384D+01, 1.18328689D+01, NiF + 6 1.19424619D+01, 1.20397666D+01, 1.21330549D+01, 1.23748223D+01, NiF + 7 1.25378750D+01, 1.26933685D+01, 1.28597988D+01, 1.29620155D+01, NiF + 8 1.30699062D+01, 1.32447801D+01, 1.34272372D+01, 1.35983110D+01, NiF + 9 1.37825520D+01, 1.40490750D+01, 1.43907967D+01, 1.47032955D+01, NiF + A 1.50100204D+01, 1.53455717D+01, 1.56525631D+01, 1.62512646D+01, NiF + B 1.67745471D+01, 1.73053215D+01, 1.76057974D+01, 1.79172728D+01, NiF + C 1.81094887D+01, 1.81847511D+01, 1.82322597D+01, 12*0.0D+00/ NiF + DATA TK_CuF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, CuF + 2 1.051025005202, 1.130850138034, 1.226174920404, 1.334175028473, CuF + 3 1.406175000292, 1.478924986563, 1.618174854637, 1.772025035334, CuF + 4 1.928324793525, 2.040299918696, 2.161225121163, 2.272500031588, CuF + 5 2.377774640774, 2.717599768008, 2.908725047777, 3.228724753230, CuF + 6 3.390575256570, 3.537225312889, 3.653450002704, 3.754349972288, CuF + 7 3.837874707122, 3.921574823419, 3.997650394664, 4.087274660361, CuF + 8 4.135650126525, 4.184025215314, 4.245925106246, 4.312974914333, CuF + 9 4.385700104118, 4.427649802907, 4.471200072799, 4.512124872412, CuF + A 4.552299807074, 4.607500092333, 4.671474835725, 4.725050382034, CuF + B 4.780399818218, 4.849425254747, 4.919700009371, 5.075900002341, CuF + C 5.260950078817, 5.382899782186, 5.499075164190, 5.651049830309, CuF + D 5.821049918981, 5.928650014740, 5.972224885608, 6.000000000000, CuF + E 7*0.0D+00/ CuF + DATA K_CuF/ 070820 + 1 4.11958308D-06, 5.74897068D-02, 1.42097167D-01, 3.58119892D-01, CuF + 2 8.85749157D-01, 2.09529996D+00, 3.30268065D+00, 4.41946007D+00, CuF + 3 5.04409891D+00, 5.59511966D+00, 6.46869497D+00, 7.22401325D+00, CuF + 4 7.83156764D+00, 8.19588355D+00, 8.54087153D+00, 8.82429878D+00, CuF + 5 9.06795976D+00, 9.71187140D+00, 9.98471351D+00, 1.03247530D+01, CuF + 6 1.04553733D+01, 1.05630612D+01, 1.06510052D+01, 1.07303971D+01, CuF + 7 1.07948319D+01, 1.08579405D+01, 1.09222000D+01, 1.10304055D+01, CuF + 8 1.11139774D+01, 1.12182632D+01, 1.13791368D+01, 1.15802491D+01, CuF + 9 1.18258361D+01, 1.19848147D+01, 1.21691393D+01, 1.23634941D+01, CuF + A 1.25736638D+01, 1.28853061D+01, 1.32593521D+01, 1.35677298D+01, CuF + B 1.38727194D+01, 1.42280824D+01, 1.45597919D+01, 1.51965074D+01, CuF + C 1.58053650D+01, 1.61423801D+01, 1.64282636D+01, 1.67633609D+01, CuF + D 1.71007081D+01, 1.72996166D+01, 1.73776783D+01, 1.74267861D+01, CuF + E 7*0.0D+00/ CuF + DATA TK_ZnF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnF + 2 1.049375162237, 1.126625036464, 1.218475049956, 1.322825161996, ZnF + 3 1.392224920676, 1.462275094795, 1.596824821782, 1.745549906402, ZnF + 4 1.897350027780, 2.023074931140, 2.159374966499, 2.283250144244, ZnF + 5 2.406875129174, 2.581825303134, 2.769625391100, 3.259100031194, ZnF + 6 3.394400330818, 3.510675113226, 3.729174689247, 3.821975106758, ZnF + 7 3.915124941992, 3.956925348882, 3.997200355627, 4.070374791210, ZnF + 8 4.120950074701, 4.171099897945, 4.252599590774, 4.290049932882, ZnF + 9 4.330124952204, 4.387949903984, 4.449774838681, 4.510500145679, ZnF + A 4.565999795880, 4.645975280594, 4.702275295097, 4.765325284772, ZnF + B 4.831800330502, 4.898574845085, 5.029674795483, 5.221475018739, ZnF + C 5.340600042414, 5.451975234573, 5.620324962502, 5.806850000238, ZnF + D 5.922424671131, 5.969825230398, 6.000000000000, 8*0.0D+00/ ZnF + DATA K_ZnF/ 070820 + 1 -4.80438803D-05, 5.22860667D-02, 1.27646492D-01, 3.20695687D-01, ZnF + 2 7.94430062D-01, 1.88528985D+00, 2.97776254D+00, 4.00008131D+00, ZnF + 3 4.57496530D+00, 5.08476266D+00, 5.90260798D+00, 6.61756417D+00, ZnF + 4 7.20065949D+00, 7.60332680D+00, 7.98118199D+00, 8.28551984D+00, ZnF + 5 8.55961824D+00, 8.90160436D+00, 9.21028304D+00, 9.77296666D+00, ZnF + 6 9.88336729D+00, 9.96721287D+00, 1.01004134D+01, 1.01492021D+01, ZnF + 7 1.02000350D+01, 1.02275808D+01, 1.02608150D+01, 1.03539190D+01, ZnF + 8 1.04588426D+01, 1.06048133D+01, 1.09174876D+01, 1.10794481D+01, ZnF + 9 1.12581752D+01, 1.15227911D+01, 1.18212692D+01, 1.21433807D+01, ZnF + A 1.24658849D+01, 1.29551847D+01, 1.32955225D+01, 1.36576654D+01, ZnF + B 1.40111930D+01, 1.43358411D+01, 1.48919232D+01, 1.55506292D+01, ZnF + C 1.58914456D+01, 1.61753930D+01, 1.65570795D+01, 1.69325878D+01, ZnF + D 1.71477713D+01, 1.72330738D+01, 1.72866060D+01, 8*0.0D+00/ ZnF + DATA TK_GaF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, GaF + 2 1.053899791644, 1.138149828472, 1.239599819991, 1.354225008231, GaF + 3 1.430349824424, 1.506150142125, 1.650025098376, 1.807174900994, GaF + 4 1.971274829329, 2.130799963805, 2.296824778328, 2.465849997850, GaF + 5 2.605274605505, 2.714425037504, 2.950374891691, 3.107650059802, GaF + 6 3.280149775906, 3.511350003243, 3.708675250303, 3.785649982463, GaF + 7 3.870099913649, 3.934350294684, 3.996825275342, 4.037975303395, GaF + 8 4.079624996256, 4.140650230080, 4.201275079464, 4.241525117464, GaF + 9 4.285049854105, 4.321675044914, 4.358974819495, 4.432724928830, GaF + A 4.462449635981, 4.494125029877, 4.531625089373, 4.567400085166, GaF + B 4.615449869591, 4.669124894927, 4.736925068669, 4.805800174627, GaF + C 4.876624725092, 4.946625050648, 5.123200308884, 5.295574988802, GaF + D 5.505450038212, 5.653474976959, 5.823725015869, 5.929650225610, GaF + E 5.972624865181, 6.000000000000, 5*0.0D+00/ GaF + DATA K_GaF/ 070820 + 1 5.19123441D-05, 5.97365482D-02, 1.50058528D-01, 3.77423066D-01, GaF + 2 9.31778220D-01, 2.19362399D+00, 3.45067277D+00, 4.59664328D+00, GaF + 3 5.22931719D+00, 5.77644004D+00, 6.63318629D+00, 7.36437567D+00, GaF + 4 7.96845025D+00, 8.44910749D+00, 8.87543785D+00, 9.26059692D+00, GaF + 5 9.55635073D+00, 9.77742450D+00, 1.02118885D+01, 1.04558962D+01, GaF + 6 1.06777310D+01, 1.09074114D+01, 1.10490645D+01, 1.10907115D+01, GaF + 7 1.11292231D+01, 1.11588150D+01, 1.11975450D+01, 1.12341413D+01, GaF + 8 1.12832870D+01, 1.13776779D+01, 1.14910770D+01, 1.15720007D+01, GaF + 9 1.16615796D+01, 1.17382428D+01, 1.18188209D+01, 1.19978486D+01, GaF + A 1.20832787D+01, 1.21858183D+01, 1.23234810D+01, 1.24697479D+01, GaF + B 1.26826325D+01, 1.29306386D+01, 1.32411921D+01, 1.35404852D+01, GaF + C 1.38256348D+01, 1.40844894D+01, 1.46487856D+01, 1.51055369D+01, GaF + D 1.55774550D+01, 1.58729006D+01, 1.61870821D+01, 1.63725464D+01, GaF + E 1.64460818D+01, 1.64924754D+01, 5*0.0D+00/ GaF + DATA TK_GeF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, GeF + 2 1.050525088603, 1.129525108271, 1.224524886520, 1.331849971755, GeF + 3 1.402700148499, 1.474399882592, 1.612175179346, 1.765874889605, GeF + 4 1.910774858850, 2.196124939636, 2.299375063546, 2.407700232249, GeF + 5 2.533125165896, 2.671149883852, 2.870324960196, 3.077350322049, GeF + 6 3.276850013582, 3.400524740486, 3.528400005915, 3.668249708028, GeF + 7 3.778100066662, 3.859074817535, 3.943999867877, 4.010275192496, GeF + 8 4.068824895545, 4.122550398267, 4.158850040767, 4.194574771032, GeF + 9 4.256324909032, 4.321900090158, 4.386175025022, 4.436450182551, GeF + A 4.483049995994, 4.521775148329, 4.557724919487, 4.608299954690, GeF + B 4.663450214928, 4.720425190561, 4.775624738836, 4.844350126851, GeF + C 4.914050120222, 5.069524773132, 5.246250146978, 5.472999947452, GeF + D 5.636200026725, 5.818624938758, 5.926974858912, 5.971599992799, GeF + E 6.000000000000, 6*0.0D+00/ GeF + DATA K_GeF/ 070820 + 1 7.82079665D-05, 5.28145592D-02, 1.30227137D-01, 3.28023139D-01, GeF + 2 8.11822096D-01, 1.92244609D+00, 3.04202782D+00, 4.07797485D+00, GeF + 3 4.65405443D+00, 5.16509054D+00, 5.98279061D+00, 6.70117500D+00, GeF + 4 7.24464516D+00, 8.08070654D+00, 8.34381901D+00, 8.61300432D+00, GeF + 5 8.91929352D+00, 9.24339185D+00, 9.66500024D+00, 1.00252252D+01, GeF + 6 1.02976549D+01, 1.04375123D+01, 1.05651895D+01, 1.06882054D+01, GeF + 7 1.07707309D+01, 1.08210172D+01, 1.08646997D+01, 1.08999013D+01, GeF + 8 1.09452166D+01, 1.10123732D+01, 1.10764878D+01, 1.11548312D+01, GeF + 9 1.13196086D+01, 1.15206809D+01, 1.17353915D+01, 1.19202404D+01, GeF + A 1.21123935D+01, 1.22904478D+01, 1.24698462D+01, 1.27385929D+01, GeF + B 1.30402409D+01, 1.33470841D+01, 1.36310803D+01, 1.39609007D+01, GeF + C 1.42672548D+01, 1.48578384D+01, 1.54051274D+01, 1.59741835D+01, GeF + D 1.63225348D+01, 1.66730104D+01, 1.68676506D+01, 1.69455914D+01, GeF + E 1.69946111D+01, 6*0.0D+00/ GeF + DATA TK_AsF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, AsF + 2 1.052274796699, 1.134000208651, 1.231775065445, 1.342525195783, AsF + 3 1.415274956031, 1.487950125328, 1.621374913860, 1.773625069414, AsF + 4 1.945725181819, 2.067475120382, 2.187175033812, 2.302899866594, AsF + 5 2.407350232745, 2.713124757015, 2.852200000431, 2.994699945268, AsF + 6 3.269775412036, 3.443399970846, 3.576025027710, 3.697500249448, AsF + 7 3.772200074213, 3.859974668610, 3.931200108015, 4.008899999595, AsF + 8 4.082500453389, 4.195474804359, 4.270575357678, 4.346475027066, AsF + 9 4.423874944048, 4.463099756615, 4.503324758656, 4.552474776986, AsF + A 4.616024991683, 4.670500001447, 4.748425262609, 4.830500052480, AsF + B 4.898124923020, 4.963349803202, 5.117550288479, 5.291349724291, AsF + C 5.507724746071, 5.657375236072, 5.826875196392, 5.930675189572, AsF + D 5.973024950739, 6.000000000000, 9*0.0D+00/ AsF + DATA K_AsF/ 070820 + 1 1.33612280D-05, 5.71635842D-02, 1.42603185D-01, 3.58664247D-01, AsF + 2 8.87057314D-01, 2.09405437D+00, 3.29652884D+00, 4.40384695D+00, AsF + 3 5.01258537D+00, 5.54342720D+00, 6.35378330D+00, 7.07528884D+00, AsF + 4 7.69858072D+00, 8.05079574D+00, 8.34774410D+00, 8.60235464D+00, AsF + 5 8.81175285D+00, 9.33142587D+00, 9.52306635D+00, 9.69242426D+00, AsF + 6 9.95397561D+00, 1.00848833D+01, 1.01766841D+01, 1.02621145D+01, AsF + 7 1.03147440D+01, 1.03705598D+01, 1.04047491D+01, 1.04264899D+01, AsF + 8 1.04352779D+01, 1.04548800D+01, 1.04990604D+01, 1.05904136D+01, AsF + 9 1.07514193D+01, 1.08668643D+01, 1.10120863D+01, 1.12245201D+01, AsF + A 1.15406849D+01, 1.18285288D+01, 1.22365041D+01, 1.26390947D+01, AsF + B 1.29434517D+01, 1.32133324D+01, 1.37687196D+01, 1.42839377D+01, AsF + C 1.48123832D+01, 1.51288214D+01, 1.54551573D+01, 1.56428946D+01, AsF + D 1.57174332D+01, 1.57643687D+01, 9*0.0D+00/ AsF + DATA TK_SeF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, SeF + 2 1.051000009372, 1.130725135634, 1.225724912895, 1.334075025860, SeF + 3 1.404550186948, 1.475324901124, 1.609350118933, 1.757850183293, SeF + 4 1.922050124802, 2.097174903355, 2.272350056899, 2.431750000200, SeF + 5 2.613899953426, 2.785850029703, 3.033725060933, 3.174975189802, SeF + 6 3.357975008958, 3.620975108160, 3.845300219721, 3.932474879240, SeF + 7 4.020675360685, 4.102250007762, 4.181525048169, 4.226725088583, SeF + 8 4.271750170731, 4.368100208545, 4.454874945553, 4.499250134430, SeF + 9 4.540999799298, 4.608724881567, 4.661650199718, 4.716049976525, SeF + A 4.769700381801, 4.841924836788, 4.913775166004, 5.081975352885, SeF + B 5.270125427916, 5.392249966924, 5.505150087662, 5.663400234748, SeF + C 5.815299655598, 5.926774891931, 5.971599992799, 6.000000000000, SeF + D 11*0.0D+00/ SeF + DATA K_SeF/ 070820 + 1 -1.62101946D-06, 5.60935142D-02, 1.38656079D-01, 3.49038098D-01, SeF + 2 8.64018945D-01, 2.04356157D+00, 3.21956401D+00, 4.31535821D+00, SeF + 3 4.91441962D+00, 5.44167326D+00, 6.27443639D+00, 7.00325147D+00, SeF + 4 7.64055990D+00, 8.18729580D+00, 8.64501616D+00, 9.00919868D+00, SeF + 5 9.37399623D+00, 9.66955660D+00, 1.00275583D+01, 1.02069675D+01, SeF + 6 1.04195008D+01, 1.06931047D+01, 1.09084701D+01, 1.09890420D+01, SeF + 7 1.10701928D+01, 1.11502162D+01, 1.12456064D+01, 1.13158204D+01, SeF + 8 1.14025199D+01, 1.16580159D+01, 1.19841732D+01, 1.21917226D+01, SeF + 9 1.24113947D+01, 1.28031746D+01, 1.31208726D+01, 1.34418439D+01, SeF + A 1.37440102D+01, 1.41214853D+01, 1.44620991D+01, 1.51375391D+01, SeF + B 1.57371286D+01, 1.60640026D+01, 1.63346397D+01, 1.66761569D+01, SeF + C 1.69738841D+01, 1.71788609D+01, 1.72587512D+01, 1.73087168D+01, SeF + D 11*0.0D+00/ SeF + DATA TK_BrF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, BrF + 2 1.051524921800, 1.132125162512, 1.227599945437, 1.336500071975, BrF + 3 1.410724865590, 1.485575154581, 1.627975076028, 1.779150195278, BrF + 4 1.948999977529, 2.120249934415, 2.286950263248, 2.452475320833, BrF + 5 2.615874947112, 2.766550084261, 2.906550058538, 3.206425222707, BrF + 6 3.351450146315, 3.486950060002, 3.692625111511, 3.780274800095, BrF + 7 3.869350003144, 3.943150019880, 4.027025054119, 4.095425182376, BrF + 8 4.170000089036, 4.247150368584, 4.293624768673, 4.338249777011, BrF + 9 4.470200245887, 4.508299873318, 4.545050089589, 4.633824967875, BrF + A 4.698450066911, 4.764800295509, 4.841824854367, 4.919349937977, BrF + B 5.084300154815, 5.273074934367, 5.393025040278, 5.503974894809, BrF + C 5.651424910215, 5.817575116874, 5.927549782783, 5.971774962785, BrF + D 6.000000000000, 10*0.0D+00/ BrF + DATA K_BrF/ 070820 + 1 -4.33771027D-05, 6.01182763D-02, 1.48897171D-01, 3.75424093D-01, BrF + 2 9.28033012D-01, 2.19298610D+00, 3.44335969D+00, 4.60538547D+00, BrF + 3 5.26724073D+00, 5.84712731D+00, 6.75571435D+00, 7.50898328D+00, BrF + 4 8.17331670D+00, 8.71081877D+00, 9.14967361D+00, 9.52643364D+00, BrF + 5 9.84793611D+00, 1.01013144D+01, 1.03019726D+01, 1.06429658D+01, BrF + 6 1.07787567D+01, 1.08914853D+01, 1.09981279D+01, 1.09946905D+01, BrF + 7 1.09595476D+01, 1.09171245D+01, 1.08691070D+01, 1.08403687D+01, BrF + 8 1.08336491D+01, 1.08809829D+01, 1.09528408D+01, 1.10604345D+01, BrF + 9 1.16013088D+01, 1.18135837D+01, 1.20375046D+01, 1.26234227D+01, BrF + A 1.30540255D+01, 1.34746685D+01, 1.39235225D+01, 1.43299059D+01, BrF + B 1.50583927D+01, 1.57150163D+01, 1.60615319D+01, 1.63462369D+01, BrF + C 1.66844707D+01, 1.70257303D+01, 1.72348464D+01, 1.73160138D+01, BrF + D 1.73670547D+01, 10*0.0D+00/ BrF + DATA TK_RbF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, RbF + 2 1.049675168927, 1.127375048886, 1.219924812374, 1.325174829727, RbF + 3 1.395324978040, 1.466800186168, 1.605050024369, 1.755225114524, RbF + 4 1.906574944145, 2.025199655398, 2.145600342839, 2.259400103586, RbF + 5 2.377324610633, 2.531024942269, 2.697550230187, 3.066349874913, RbF + 6 3.299425067468, 3.468149854530, 3.549150015470, 3.630600021153, RbF + 7 3.681075115603, 3.752599598963, 3.810800278639, 3.851775070280, RbF + 8 3.892624959907, 3.942750091410, 4.000049991427, 4.075049803593, RbF + 9 4.153949902171, 4.230524642570, 4.303374963827, 4.371750252668, RbF + A 4.430825167673, 4.471400038181, 4.512324838780, 4.569024850065, RbF + B 4.636749936490, 4.691124831613, 4.752299625399, 4.817200072804, RbF + C 4.882874760318, 5.013550031427, 5.204375043507, 5.326700174083, RbF + D 5.445024677411, 5.617325268292, 5.805425236593, 5.921749786856, RbF + E 5.969575177812, 6.000000000000, 5*0.0D+00/ RbF + DATA K_RbF/ 070820 + 1 -8.69112123D-05, 5.49559818D-02, 1.34652191D-01, 3.39368153D-01, RbF + 2 8.40131941D-01, 1.99181668D+00, 3.14471099D+00, 4.22145290D+00, RbF + 3 4.82644189D+00, 5.36626039D+00, 6.23291589D+00, 6.97230831D+00, RbF + 4 7.56513352D+00, 7.95145544D+00, 8.28946917D+00, 8.56816497D+00, RbF + 5 8.82188166D+00, 9.10683322D+00, 9.36521036D+00, 9.78805249D+00, RbF + 6 9.97443116D+00, 1.00792549D+01, 1.01236303D+01, 1.01704989D+01, RbF + 7 1.02067635D+01, 1.02834347D+01, 1.03841874D+01, 1.04816706D+01, RbF + 8 1.05998462D+01, 1.07666535D+01, 1.09733492D+01, 1.12481864D+01, RbF + 9 1.15262745D+01, 1.17802146D+01, 1.20104481D+01, 1.22272271D+01, RbF + A 1.24309394D+01, 1.25891120D+01, 1.27684581D+01, 1.30488814D+01, RbF + B 1.34148871D+01, 1.37140995D+01, 1.40409330D+01, 1.43673645D+01, RbF + C 1.46728889D+01, 1.52082966D+01, 1.58460057D+01, 1.61872495D+01, RbF + D 1.64806488D+01, 1.68603965D+01, 1.72300803D+01, 1.74424896D+01, RbF + E 1.75270979D+01, 1.75802139D+01, 5*0.0D+00/ RbF + DATA TK_SrF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, SrF + 2 1.050525088603, 1.129525108271, 1.223974869990, 1.330799950846, SrF + 3 1.400925112949, 1.471899830890, 1.608575093670, 1.763624842518, SrF + 4 1.921375108622, 2.030949932194, 2.144700381596, 2.253399786996, SrF + 5 2.359349758446, 2.660574979356, 2.827800283454, 3.026049850122, SrF + 6 3.250699885585, 3.337974726260, 3.427124842564, 3.502824638970, SrF + 7 3.575724961143, 3.687599987568, 3.752449585821, 3.819224813997, SrF + 8 3.880999947758, 3.940899794661, 4.058700130965, 4.115424865331, SrF + 9 4.174375059981, 4.241800175994, 4.310950248323, 4.372000307034, SrF + A 4.427849845976, 4.466674882970, 4.506874805956, 4.540949808424, SrF + B 4.573625027192, 4.641900017653, 4.698800012203, 4.757974801479, SrF + C 4.825049800293, 4.892824984204, 5.027825092559, 5.216849842094, SrF + D 5.337399647894, 5.452900285426, 5.621950307475, 5.805700190981, SrF + E 5.921974748281, 5.969675198846, 6.000000000000, 4*0.0D+00/ SrF + DATA K_SrF/ 070820 + 1 -9.77895502D-05, 5.16331964D-02, 1.27571127D-01, 3.21605584D-01, SrF + 2 7.96244783D-01, 1.88609897D+00, 2.97943409D+00, 3.99385968D+00, SrF + 3 4.55577105D+00, 5.05518687D+00, 5.85778925D+00, 6.57545477D+00, SrF + 4 7.15651063D+00, 7.49644308D+00, 7.80813116D+00, 8.07470346D+00, SrF + 5 8.30971235D+00, 8.86124786D+00, 9.10011305D+00, 9.33064415D+00, SrF + 6 9.53649005D+00, 9.60375770D+00, 9.66704933D+00, 9.71910923D+00, SrF + 7 9.77261545D+00, 9.87941545D+00, 9.96678831D+00, 1.00840688D+01, SrF + 8 1.02208604D+01, 1.03792147D+01, 1.07384425D+01, 1.09160247D+01, SrF + 9 1.10940781D+01, 1.12860879D+01, 1.14723119D+01, 1.16364967D+01, SrF + A 1.18000545D+01, 1.19295559D+01, 1.20821075D+01, 1.22267102D+01, SrF + B 1.23767510D+01, 1.27121813D+01, 1.29968375D+01, 1.32837401D+01, SrF + C 1.35893819D+01, 1.38741186D+01, 1.43723307D+01, 1.49448342D+01, SrF + D 1.52539313D+01, 1.55204866D+01, 1.58723498D+01, 1.62188443D+01, SrF + E 1.64247376D+01, 1.65069358D+01, 1.65586040D+01, 4*0.0D+00/ SrF + DATA TK_YF/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, YF + 2 1.054374802663, 1.139349859814, 1.241774791551, 1.357250086968, YF + 3 1.432374875681, 1.507425161684, 1.648925064660, 1.808049917852, YF + 4 1.971249828658, 2.100950228319, 2.224925377455, 2.341424914255, YF + 5 2.451800179606, 2.753774858970, 2.950649951206, 3.190274623725, YF + 6 3.309100217526, 3.421499839074, 3.626299768276, 3.698300108091, YF + 7 3.772050100922, 3.871450192932, 3.973925153770, 4.042374548677, YF + 8 4.112325165280, 4.186300210003, 4.254249966601, 4.300375145927, YF + 9 4.343524962316, 4.439699623387, 4.474300223142, 4.510825091026, YF + A 4.562849956169, 4.619424969320, 4.670150060937, 4.741475083392, YF + B 4.819724735014, 4.903325012240, 4.986399943659, 5.172299702925, YF + C 5.344000052671, 5.514300202395, 5.661550187481, 5.833825225162, YF + D 5.933750150661, 5.974150191370, 6.000000000000, 8*0.0D+00/ YF + DATA K_YF/ 070820 + 1 -7.69828930D-05, 6.18770477D-02, 1.55381163D-01, 3.91818628D-01, YF + 2 9.67621375D-01, 2.27575150D+00, 3.57715768D+00, 4.75790176D+00, YF + 3 5.39601693D+00, 5.95015373D+00, 6.81327241D+00, 7.57037798D+00, YF + 4 8.18266123D+00, 8.58762573D+00, 8.92994227D+00, 9.22611414D+00, YF + 5 9.49138490D+00, 1.01415356D+01, 1.04854528D+01, 1.08126084D+01, YF + 6 1.09433264D+01, 1.10539209D+01, 1.12599311D+01, 1.13482842D+01, YF + 7 1.14502796D+01, 1.15971756D+01, 1.17413492D+01, 1.18265199D+01, YF + 8 1.19042462D+01, 1.19798545D+01, 1.20484384D+01, 1.20981153D+01, YF + 9 1.21504973D+01, 1.23141221D+01, 1.23993547D+01, 1.25088311D+01, YF + A 1.26982278D+01, 1.29376619D+01, 1.31672531D+01, 1.34922498D+01, YF + B 1.38334352D+01, 1.41705817D+01, 1.44760264D+01, 1.50641564D+01, YF + C 1.55147416D+01, 1.58993997D+01, 1.61970274D+01, 1.65170121D+01, YF + D 1.66926333D+01, 1.67620273D+01, 1.68060036D+01, 8*0.0D+00/ YF + DATA TK_AgF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AgF + 2 1.051174980181, 1.131225145233, 1.226399924158, 1.334300031740, AgF + 3 1.406125008633, 1.478774982682, 1.618699864831, 1.775425101460, AgF + 4 1.935449961603, 2.050425124914, 2.170499975658, 2.287000273763, AgF + 5 2.396250240710, 2.747075333684, 3.011399990914, 3.271100278035, AgF + 6 3.493375170500, 3.616725129385, 3.727274993869, 3.810775282647, AgF + 7 3.900774782607, 3.978424816573, 4.026349914016, 4.073949979253, AgF + 8 4.121175122894, 4.168149690789, 4.232800031992, 4.302924869808, AgF + 9 4.374700038151, 4.432249923620, 4.487450190504, 4.523999785725, AgF + A 4.559875384066, 4.608124984799, 4.661900250528, 4.719125069821, AgF + B 4.775249658447, 4.843374920707, 4.912850319999, 5.061675134861, AgF + C 5.241475085085, 5.358874835055, 5.471824948514, 5.635625127572, AgF + D 5.818250002371, 5.926799887803, 5.971525005662, 6.000000000000, AgF + E 7*0.0D+00/ AgF + DATA K_AgF/ 070820 + 1 -5.51786175D-05, 5.67824034D-02, 1.40881993D-01, 3.54897996D-01, AgF + 2 8.78189748D-01, 2.07708417D+00, 3.26878166D+00, 4.37242776D+00, AgF + 3 4.98917199D+00, 5.53411450D+00, 6.40346364D+00, 7.16405574D+00, AgF + 4 7.77689803D+00, 8.14429004D+00, 8.47993161D+00, 8.76852962D+00, AgF + 5 9.01122214D+00, 9.63241533D+00, 9.96407261D+00, 1.02045014D+01, AgF + 6 1.03593608D+01, 1.04265985D+01, 1.04744407D+01, 1.05036057D+01, AgF + 7 1.05341511D+01, 1.05728726D+01, 1.06126086D+01, 1.06722160D+01, AgF + 8 1.07563990D+01, 1.08658131D+01, 1.10507503D+01, 1.12796111D+01, AgF + 9 1.15337444D+01, 1.17583298D+01, 1.20032188D+01, 1.21848015D+01, AgF + A 1.23770352D+01, 1.26510754D+01, 1.29649030D+01, 1.32942246D+01, AgF + B 1.36031359D+01, 1.39532424D+01, 1.42804881D+01, 1.48874453D+01, AgF + C 1.54816841D+01, 1.58082754D+01, 1.60884552D+01, 1.64506136D+01, AgF + D 1.68110327D+01, 1.70101718D+01, 1.70897301D+01, 1.71397274D+01, AgF + E 7*0.0D+00/ AgF + DATA TK_CdF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CdF + 2 1.049625167812, 1.127250046816, 1.219474886106, 1.324374923174, CdF + 3 1.393949952745, 1.465050150284, 1.600774910781, 1.748999972668, CdF + 4 1.901800117985, 2.026174870434, 2.158575104454, 2.289050110927, CdF + 5 2.410374930359, 2.592299774276, 2.748525245490, 3.236049878665, CdF + 6 3.394875434026, 3.530749892015, 3.709900051608, 3.803349945672, CdF + 7 3.897949952768, 3.980474649278, 4.051249974758, 4.107300019707, CdF + 8 4.162075285949, 4.242850266624, 4.281124982783, 4.323000129445, CdF + 9 4.382924791032, 4.452700307723, 4.501424768997, 4.536825238199, CdF + A 4.572050121903, 4.613924960023, 4.662575360032, 4.730049537830, CdF + B 4.798949963295, 4.910674992224, 5.030349817811, 5.133824979522, CdF + C 5.232875002331, 5.348925158213, 5.455675069502, 5.623250295906, CdF + D 5.811250215053, 5.923999974290, 5.970450190031, 6.000000000000, CdF + E 7*0.0D+00/ CdF + DATA K_CdF/ 070820 + 1 -3.84345935D-05, 5.16603213D-02, 1.26518216D-01, 3.18424451D-01, CdF + 2 7.88613186D-01, 1.87075390D+00, 2.95315960D+00, 3.96677464D+00, CdF + 3 4.53507251D+00, 5.04495734D+00, 5.85697999D+00, 6.55888276D+00, CdF + 4 7.13787100D+00, 7.53141823D+00, 7.89480113D+00, 8.21032632D+00, CdF + 5 8.47249158D+00, 8.81480418D+00, 9.06310827D+00, 9.61930724D+00, CdF + 6 9.75060825D+00, 9.85091232D+00, 9.97139387D+00, 1.00324479D+01, CdF + 7 1.00998599D+01, 1.01756606D+01, 1.02724990D+01, 1.03867881D+01, CdF + 8 1.05398526D+01, 1.08311046D+01, 1.09858383D+01, 1.11608159D+01, CdF + 9 1.14185134D+01, 1.17384297D+01, 1.19849701D+01, 1.21782454D+01, CdF + A 1.23805540D+01, 1.26289988D+01, 1.29197319D+01, 1.33110189D+01, CdF + B 1.36839345D+01, 1.42215406D+01, 1.47118685D+01, 1.50768243D+01, CdF + C 1.53851410D+01, 1.57059027D+01, 1.59706287D+01, 1.63424127D+01, CdF + D 1.67144460D+01, 1.69216206D+01, 1.70043226D+01, 1.70562394D+01, CdF + E 7*0.0D+00/ CdF + DATA TK_InF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, InF + 2 1.053924792224, 1.138299832390, 1.239449845599, 1.353799999654, InF + 3 1.431624856697, 1.509700219567, 1.656424959127, 1.807074897989, InF + 4 1.972149852824, 2.123500246467, 2.273824815842, 2.407325227294, InF + 5 2.597574867645, 2.740074790545, 2.877999680343, 2.988849956966, InF + 6 3.096200069531, 3.390600252173, 3.593274903885, 3.742975238099, InF + 7 3.804175119069, 3.867850257412, 4.012024898536, 4.052049836968, InF + 8 4.092949820818, 4.191674930766, 4.237850139029, 4.285399928101, InF + 9 4.350500292136, 4.431924979281, 4.462624654422, 4.495199925114, InF + A 4.533200157534, 4.569299803943, 4.616700135008, 4.670075073685, InF + B 4.742200236223, 4.813624814586, 4.901199863412, 4.991475080098, InF + C 5.148399888405, 5.334750085239, 5.514925346109, 5.661300132973, InF + D 5.832000347317, 5.933275052594, 5.973975153939, 6.000000000000, InF + E 7*0.0D+00/ InF + DATA K_InF/ 070820 + 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.73663831D-01, InF + 2 9.22914835D-01, 2.17401204D+00, 3.41531781D+00, 4.54856727D+00, InF + 3 5.18910855D+00, 5.74537322D+00, 6.60471653D+00, 7.29688382D+00, InF + 4 7.90024530D+00, 8.35441356D+00, 8.73932131D+00, 9.03793052D+00, InF + 5 9.40251962D+00, 9.63409331D+00, 9.83359460D+00, 9.98472575D+00, InF + 6 1.01282208D+01, 1.05007953D+01, 1.07113353D+01, 1.08287862D+01, InF + 7 1.08661396D+01, 1.08999593D+01, 1.09891135D+01, 1.10279464D+01, InF + 8 1.10768851D+01, 1.12264282D+01, 1.13052566D+01, 1.13894684D+01, InF + 9 1.15119918D+01, 1.16965145D+01, 1.17830752D+01, 1.18885863D+01, InF + A 1.20302423D+01, 1.21815127D+01, 1.23979899D+01, 1.26536385D+01, InF + B 1.29980559D+01, 1.33225908D+01, 1.36889350D+01, 1.40291818D+01, InF + C 1.45407298D+01, 1.50450179D+01, 1.54576123D+01, 1.57557261D+01, InF + D 1.60748388D+01, 1.62537572D+01, 1.63239686D+01, 1.63684198D+01, InF + E 7*0.0D+00/ InF + DATA TK_SnF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, SnF + 2 1.051174980181, 1.131200144754, 1.226824931250, 1.335800061736, SnF + 3 1.409424834052, 1.483150101323, 1.623724969469, 1.771650022961, SnF + 4 1.925275136781, 2.048449855391, 2.177249815895, 2.320824886514, SnF + 5 2.550075169688, 2.681600037926, 2.829375039299, 2.920724955209, SnF + 6 3.011175028237, 3.244524953428, 3.332475440120, 3.429425174834, SnF + 7 3.524274735034, 3.622600416192, 3.807449890068, 3.879174939314, SnF + 8 3.952600317757, 4.008849988727, 4.057399896794, 4.098700110271, SnF + 9 4.139700277798, 4.194149838692, 4.260750090934, 4.318374975469, SnF + A 4.385900070814, 4.430475227616, 4.474575280489, 4.516250132543, SnF + B 4.554100113978, 4.615349848358, 4.666474710905, 4.724925374686, SnF + C 4.782775208827, 4.853099859845, 4.924150019103, 5.085449956744, SnF + D 5.270250406669, 5.503974894809, 5.653799922852, 5.821900091791, SnF + E 5.929050099088, 5.972374859882, 6.000000000000, 4*0.0D+00/ SnF + DATA K_SnF/ 070820 + 1 -9.16253484D-05, 5.25438220D-02, 1.30430481D-01, 3.28661875D-01, SnF + 2 8.13526368D-01, 1.92511589D+00, 3.03704956D+00, 4.07311542D+00, SnF + 3 4.66063491D+00, 5.17441290D+00, 5.98786015D+00, 6.66484049D+00, SnF + 4 7.22955133D+00, 7.60942214D+00, 7.95648244D+00, 8.29777943D+00, SnF + 5 8.76287682D+00, 8.99340705D+00, 9.23513010D+00, 9.38248235D+00, SnF + 6 9.52954292D+00, 9.90411516D+00, 1.00353608D+01, 1.01699513D+01, SnF + 7 1.02906854D+01, 1.04039170D+01, 1.05771870D+01, 1.06277693D+01, SnF + 8 1.06724544D+01, 1.07075468D+01, 1.07446930D+01, 1.07858840D+01, SnF + 9 1.08387444D+01, 1.09298940D+01, 1.10718975D+01, 1.12166079D+01, SnF + A 1.14100786D+01, 1.15565894D+01, 1.17222621D+01, 1.19009405D+01, SnF + B 1.20810299D+01, 1.23977183D+01, 1.26715918D+01, 1.29800839D+01, SnF + C 1.32713466D+01, 1.36008659D+01, 1.39053940D+01, 1.45016913D+01, SnF + D 1.50573683D+01, 1.56275056D+01, 1.59413658D+01, 1.62621435D+01, SnF + E 1.64542619D+01, 1.65298384D+01, 1.65774810D+01, 4*0.0D+00/ SnF + DATA TK_SbF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, SbF + 2 1.052299792529, 1.134125211895, 1.231300052100, 1.341675188207, SbF + 3 1.415874969262, 1.490549791813, 1.632075161019, 1.784099818152, SbF + 4 1.960200059282, 2.126624710959, 2.286350137067, 2.532850211945, SbF + 5 2.635475159637, 2.742275264427, 3.013349984504, 3.255125081701, SbF + 6 3.585599943172, 3.712299664678, 3.843299898500, 3.913900152042, SbF + 7 3.991375073776, 4.068150000661, 4.170250045607, 4.241675149389, SbF + 8 4.335175015904, 4.472749899918, 4.513650057041, 4.552849847345, SbF + 9 4.613225081127, 4.663625185907, 4.723024967960, 4.783175143419, SbF + A 4.861499985440, 4.941374872232, 5.098124976728, 5.303324944826, SbF + B 5.505600013488, 5.652550130955, 5.823750011830, 5.930400234322, SbF + C 5.972874918654, 6.000000000000, 13*0.0D+00/ SbF + DATA K_SbF/ 070820 + 1 4.41641246D-05, 5.67279964D-02, 1.41470892D-01, 3.56198696D-01, SbF + 2 8.80282161D-01, 2.07890208D+00, 3.26504540D+00, 4.36170693D+00, SbF + 3 4.97836248D+00, 5.51885974D+00, 6.36629615D+00, 7.08127129D+00, SbF + 4 7.73297083D+00, 8.23078586D+00, 8.63511381D+00, 9.14537817D+00, SbF + 5 9.31601210D+00, 9.46742877D+00, 9.75281870D+00, 9.92978542D+00, SbF + 6 1.01305043D+01, 1.02165244D+01, 1.03096324D+01, 1.03574030D+01, SbF + 7 1.04072014D+01, 1.04594892D+01, 1.05575673D+01, 1.06645114D+01, SbF + 8 1.08655017D+01, 1.13145307D+01, 1.14955863D+01, 1.16899947D+01, SbF + 9 1.20179534D+01, 1.23033433D+01, 1.26365816D+01, 1.29595566D+01, SbF + A 1.33499014D+01, 1.37106722D+01, 1.43189043D+01, 1.49574066D+01, SbF + B 1.54655847D+01, 1.57844387D+01, 1.61201394D+01, 1.63153624D+01, SbF + C 1.63908214D+01, 1.64384185D+01, 13*0.0D+00/ SbF + DATA TK_IF/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, IF + 2 1.051949850910, 1.133250189181, 1.229550002427, 1.339100136273, IF + 3 1.414874947605, 1.491774812738, 1.637824827477, 1.790024973250, IF + 4 1.963775120035, 2.136899905326, 2.303224933982, 2.472024941901, IF + 5 2.660249912402, 2.810650310889, 2.965675047233, 3.213299793792, IF + 6 3.345600188993, 3.474825344833, 3.562050066934, 3.671349829854, IF + 7 3.748900175646, 3.828225218622, 3.964224990789, 4.048649897119, IF + 8 4.114149922889, 4.166299748817, 4.212299654340, 4.247750401190, IF + 9 4.280749901331, 4.326450112837, 4.373625222667, 4.489199903612, IF + A 4.524799663705, 4.557049949184, 4.644375311869, 4.696875085499, IF + B 4.749050159299, 4.834925058428, 4.913025290865, 5.075049824576, IF + C 5.168524756356, 5.281500044741, 5.389675261724, 5.498150307459, IF + D 5.647075097939, 5.818599942999, 5.927699814413, 5.971849949922, IF + E 6.000000000000, 6*0.0D+00/ IF + DATA K_IF/ 070820 + 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.75583854D-01, IF + 2 9.28927567D-01, 2.19430574D+00, 3.44333291D+00, 4.59967365D+00, IF + 3 5.26689722D+00, 5.85348789D+00, 6.76729249D+00, 7.50937561D+00, IF + 4 8.17393067D+00, 8.70527820D+00, 9.13358476D+00, 9.50702292D+00, IF + 5 9.85893535D+00, 1.00939866D+01, 1.02975617D+01, 1.05556213D+01, IF + 6 1.06672328D+01, 1.07610981D+01, 1.08107986D+01, 1.08380364D+01, IF + 7 1.08192070D+01, 1.07646902D+01, 1.06263283D+01, 1.05472773D+01, IF + 8 1.05106439D+01, 1.05113666D+01, 1.05450967D+01, 1.05970113D+01, IF + 9 1.06666800D+01, 1.07950516D+01, 1.09612280D+01, 1.14942336D+01, IF + A 1.16939401D+01, 1.18870939D+01, 1.24419872D+01, 1.27763069D+01, IF + B 1.30962162D+01, 1.35838069D+01, 1.39814725D+01, 1.46794299D+01, IF + C 1.50172019D+01, 1.53759374D+01, 1.56789214D+01, 1.59516049D+01, IF + D 1.62873948D+01, 1.66341774D+01, 1.68388062D+01, 1.69188899D+01, IF + E 1.69692402D+01, 6*0.0D+00/ IF + DATA TK_CsF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, CsF + 2 1.049700169484, 1.127425049714, 1.219949808277, 1.325199830135, CsF + 3 1.395524982902, 1.467175193858, 1.606150039751, 1.756100137476, CsF + 4 1.906424970716, 2.025624749131, 2.146825140833, 2.260300181867, CsF + 5 2.382799768050, 2.537250337968, 2.705575051698, 3.024399728042, CsF + 6 3.242750257840, 3.330900105806, 3.419850060212, 3.502549578107, CsF + 7 3.582200405142, 3.643425117645, 3.715675051503, 3.767399932596, CsF + 8 3.809025202142, 3.851000200928, 3.902425129545, 3.960999869388, CsF + 9 4.042324557586, 4.128174731366, 4.215275124547, 4.296574797885, CsF + A 4.367150236856, 4.430750180518, 4.471225068472, 4.512274847188, CsF + B 4.569074841679, 4.636774932419, 4.691074820969, 4.752549603143, CsF + C 4.817625117179, 4.883199830355, 5.013975120847, 5.204100090593, CsF + D 5.326550142136, 5.445724837284, 5.619350000462, 5.807374913160, CsF + E 5.922399675417, 5.969825230398, 6.000000000000, 4*0.0D+00/ CsF + DATA K_CsF/ 070820 + 1 1.76291173D-05, 5.49602189D-02, 1.34511309D-01, 3.38855106D-01, CsF + 2 8.39112930D-01, 1.98901897D+00, 3.13949572D+00, 4.21435631D+00, CsF + 3 4.81973084D+00, 5.35972417D+00, 6.22851222D+00, 6.96457658D+00, CsF + 4 7.55207709D+00, 7.93905127D+00, 8.27708752D+00, 8.55217452D+00, CsF + 5 8.81163686D+00, 9.09195999D+00, 9.34694911D+00, 9.71374527D+00, CsF + 6 9.89723096D+00, 9.95907265D+00, 1.00161057D+01, 1.00670929D+01, CsF + 7 1.01203053D+01, 1.01720551D+01, 1.02622303D+01, 1.03588629D+01, CsF + 8 1.04604808D+01, 1.05832454D+01, 1.07542974D+01, 1.09632305D+01, CsF + 9 1.12544467D+01, 1.15456691D+01, 1.18192967D+01, 1.20596175D+01, CsF + A 1.22683227D+01, 1.24749891D+01, 1.26258643D+01, 1.27992544D+01, CsF + B 1.30720806D+01, 1.34295516D+01, 1.37225236D+01, 1.40452344D+01, CsF + C 1.43673200D+01, 1.46679110D+01, 1.51967166D+01, 1.58250382D+01, CsF + D 1.61632750D+01, 1.64559174D+01, 1.68349264D+01, 1.72013954D+01, CsF + E 1.74100707D+01, 1.74935176D+01, 1.75459348D+01, 4*0.0D+00/ CsF + DATA TK_BaF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, BaF + 2 1.050925021882, 1.130525131794, 1.225599910809, 1.333275004952, BaF + 3 1.404500185909, 1.476624930154, 1.615199794826, 1.768849949555, BaF + 4 1.924325168830, 2.022625005911, 2.121875279839, 2.302499783654, BaF + 5 2.794374932249, 2.987750139663, 3.143600157410, 3.226375158730, BaF + 6 3.302024849984, 3.402325127683, 3.478699759207, 3.529249859221, BaF + 7 3.579375032834, 3.647000101536, 3.718950030677, 3.776299905095, BaF + 8 3.858574900272, 3.926349970445, 4.043549755696, 4.134050035998, BaF + 9 4.216224954454, 4.298674907520, 4.358799847988, 4.425100165081, BaF + A 4.482525085366, 4.522874957315, 4.559375276024, 4.615999986374, BaF + B 4.663550198345, 4.722649887686, 4.779949743362, 4.848049951672, BaF + C 4.917299592726, 5.062325019254, 5.261449992629, 5.386999890442, BaF + D 5.506674836294, 5.666124762192, 5.815824768711, 5.926949863040, BaF + E 5.971699975648, 6.000000000000, 5*0.0D+00/ BaF + DATA K_BaF/ 070820 + 1 1.20597733D-05, 5.20019317D-02, 1.28526841D-01, 3.23152128D-01, BaF + 2 7.99978481D-01, 1.89338994D+00, 2.98800039D+00, 4.00370185D+00, BaF + 3 4.56973138D+00, 5.07217502D+00, 5.87619874D+00, 6.57929078D+00, BaF + 4 7.14759194D+00, 7.45271931D+00, 7.72813636D+00, 8.16307860D+00, BaF + 5 9.01915118D+00, 9.24931327D+00, 9.40217737D+00, 9.47510028D+00, BaF + 6 9.54094363D+00, 9.63890264D+00, 9.73407003D+00, 9.81113850D+00, BaF + 7 9.89886009D+00, 1.00315031D+01, 1.01832855D+01, 1.03079175D+01, BaF + 8 1.04915758D+01, 1.06495149D+01, 1.09341279D+01, 1.11504389D+01, BaF + 9 1.13355742D+01, 1.15119703D+01, 1.16426714D+01, 1.18059356D+01, BaF + A 1.19815921D+01, 1.21303708D+01, 1.22823998D+01, 1.25421424D+01, BaF + B 1.27711657D+01, 1.30551976D+01, 1.33204250D+01, 1.36162899D+01, BaF + C 1.38936305D+01, 1.44025998D+01, 1.49748881D+01, 1.52811685D+01, BaF + D 1.55450437D+01, 1.58654091D+01, 1.61429407D+01, 1.63385331D+01, BaF + E 1.64153358D+01, 1.64634040D+01, 5*0.0D+00/ BaF + DATA TK_LaF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, LaF + 2 1.051374946821, 1.131625152913, 1.222749833172, 1.337375084774, LaF + 3 1.468824977761, 1.609825134416, 1.757425172233, 1.908649803699, LaF + 4 2.013975118874, 2.123175300491, 2.225425317425, 2.321525035747, LaF + 5 2.603349815514, 2.915974792631, 3.031525067548, 3.143975241208, LaF + 6 3.400574751242, 3.558400074519, 3.676599909481, 3.784974842333, LaF + 7 3.867025215663, 3.945274745944, 4.053349946027, 4.162950301776, LaF + 8 4.238450042431, 4.310350346614, 4.368600120010, 4.435525330474, LaF + 9 4.489574837957, 4.528200035899, 4.566724945689, 4.615774938599, LaF + A 4.671674801731, 4.741400067582, 4.811650144578, 4.889825307885, LaF + B 4.969025056104, 5.157125181077, 5.449349907017, 5.668224688562, LaF + C 5.830450028168, 5.935875263769, 5.974825335749, 6.000000000000, LaF + D 11*0.0D+00/ LaF + DATA K_LaF/ 070820 + 1 1.92524662D-05, 5.94231841D-02, 1.46623216D-01, 3.69415985D-01, LaF + 2 9.13933170D-01, 2.15864044D+00, 3.34384289D+00, 4.55763283D+00, LaF + 3 5.65563626D+00, 6.57364913D+00, 7.32576725D+00, 7.93827738D+00, LaF + 4 8.29605149D+00, 8.62247656D+00, 8.89600577D+00, 9.13020058D+00, LaF + 5 9.72102662D+00, 1.02790255D+01, 1.04763019D+01, 1.06703815D+01, LaF + 6 1.11265943D+01, 1.14166516D+01, 1.16459863D+01, 1.18734544D+01, LaF + 7 1.20593100D+01, 1.22462364D+01, 1.25116956D+01, 1.27749437D+01, LaF + 8 1.29464199D+01, 1.31034781D+01, 1.32335259D+01, 1.34036709D+01, LaF + 9 1.35736488D+01, 1.37180132D+01, 1.38798792D+01, 1.41048380D+01, LaF + A 1.43735534D+01, 1.47075586D+01, 1.50290171D+01, 1.53622289D+01, LaF + B 1.56725493D+01, 1.63106133D+01, 1.70888267D+01, 1.75582941D+01, LaF + C 1.78674653D+01, 1.80563774D+01, 1.81243175D+01, 1.81677670D+01, LaF + D 11*0.0D+00/ LaF + DATA TK_HoF/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, HoF + 2 1.052799766127, 1.135300183836, 1.234475112305, 1.346199815811, HoF + 3 1.419100053244, 1.491724811884, 1.631200139996, 1.791275001728, HoF + 4 1.954024891408, 2.059000215997, 2.167049625289, 2.260350173011, HoF + 5 2.355474637415, 2.637299841855, 2.852674918965, 3.038325242761, HoF + 6 3.206800300811, 3.287600356149, 3.365449845916, 3.524224743803, HoF + 7 3.602000055319, 3.683075003452, 3.766400098810, 3.879399988369, HoF + 8 3.969450147919, 4.070049723052, 4.176549937263, 4.230099547773, HoF + 9 4.282550272684, 4.341649879213, 4.427924862127, 4.459000217461, HoF + A 4.492550296587, 4.531375034052, 4.567975026165, 4.616450081924, HoF + B 4.670874937708, 4.741725136093, 4.812100071241, 4.899899615612, HoF + C 4.989524853852, 5.157575245031, 5.335299995745, 5.508224847768, HoF + D 5.657175192873, 5.831950337022, 5.933025000979, 5.973900137897, HoF + E 6.000000000000, 6*0.0D+00/ HoF + DATA K_HoF/ 070820 + 1 -4.00097661D-05, 6.50539066D-02, 1.62598937D-01, 4.09105005D-01, HoF + 2 1.01144930D+00, 2.38289892D+00, 3.74926954D+00, 4.99346410D+00, HoF + 3 5.66988326D+00, 6.25659515D+00, 7.18681690D+00, 8.01385557D+00, HoF + 4 8.66981840D+00, 9.02247340D+00, 9.34295841D+00, 9.59229500D+00, HoF + 5 9.82478796D+00, 1.04027792D+01, 1.07427046D+01, 1.09754060D+01, HoF + 6 1.11507619D+01, 1.12288389D+01, 1.13058762D+01, 1.14975634D+01, HoF + 7 1.16256619D+01, 1.17916033D+01, 1.19926494D+01, 1.22859270D+01, HoF + 8 1.25071046D+01, 1.27214461D+01, 1.29106556D+01, 1.29955561D+01, HoF + 9 1.30760927D+01, 1.31700383D+01, 1.33384666D+01, 1.34171347D+01, HoF + A 1.35168546D+01, 1.36525014D+01, 1.37985055D+01, 1.40117354D+01, HoF + B 1.42648538D+01, 1.45950816D+01, 1.49087690D+01, 1.52706234D+01, HoF + C 1.56047314D+01, 1.61457847D+01, 1.66223089D+01, 1.70186225D+01, HoF + D 1.73228937D+01, 1.76499355D+01, 1.78285059D+01, 1.78990214D+01, HoF + E 1.79436003D+01, 6*0.0D+00/ HoF + DATA TK_YbF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, YbF + 2 1.049875173386, 1.127850060863, 1.220874809035, 1.326699854581, YbF + 3 1.465800165663, 1.600824912037, 1.753700087180, 1.909124813368, YbF + 4 2.016125154118, 2.126949653725, 2.231374848826, 2.333850230846, YbF + 5 2.665274917300, 2.854949540719, 3.061425188782, 3.297849734392, YbF + 6 3.475450308248, 3.558875172701, 3.638074917491, 3.699299931396, YbF + 7 3.763950107309, 3.823899982026, 3.868700113327, 3.909000014134, YbF + 8 3.964400030093, 4.014250181180, 4.087924714398, 4.165774835421, YbF + 9 4.236149904773, 4.303925078739, 4.372975334234, 4.432849955511, YbF + A 4.473450045890, 4.516125154070, 4.568849879415, 4.640550245201, YbF + B 4.697175147853, 4.759625145902, 4.826900196672, 4.895150443660, YbF + C 5.031950158462, 5.211449792102, 5.330700069942, 5.452650327657, YbF + D 5.658300130740, 5.815349666371, 5.930800169230, 5.972874918654, YbF + E 6.000000000000, 6*0.0D+00/ YbF + DATA K_YbF/ 070820 + 1 5.10008977D-06, 5.16347399D-02, 1.27214769D-01, 3.19647030D-01, YbF + 2 7.91372754D-01, 1.87603034D+00, 2.96426570D+00, 3.98188841D+00, YbF + 3 5.04361708D+00, 5.84995877D+00, 6.57057633D+00, 7.15409348D+00, YbF + 4 7.49259448D+00, 7.80246280D+00, 8.06417086D+00, 8.29704712D+00, YbF + 5 8.91142178D+00, 9.17802303D+00, 9.41007115D+00, 9.61736590D+00, YbF + 6 9.74108512D+00, 9.79232779D+00, 9.84202498D+00, 9.88911297D+00, YbF + 7 9.96093973D+00, 1.00625227D+01, 1.01657003D+01, 1.02773655D+01, YbF + 8 1.04524350D+01, 1.06214745D+01, 1.08736923D+01, 1.11283292D+01, YbF + 9 1.13426702D+01, 1.15371732D+01, 1.17339696D+01, 1.19203761D+01, YbF + A 1.20651039D+01, 1.22384721D+01, 1.24819901D+01, 1.28466524D+01, YbF + B 1.31414342D+01, 1.34574727D+01, 1.37783595D+01, 1.40797833D+01, YbF + C 1.46127135D+01, 1.51904655D+01, 1.55155401D+01, 1.58116312D+01, YbF + D 1.62507420D+01, 1.65509517D+01, 1.67584332D+01, 1.68318944D+01, YbF + E 1.68787290D+01, 6*0.0D+00/ YbF + DATA TK_LuF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, LuF + 2 1.054024794544, 1.138524838266, 1.239824781579, 1.354275009240, LuF + 3 1.430849837080, 1.507200158232, 1.650675108530, 1.802024851076, LuF + 4 1.969974799291, 2.126699697751, 2.280774906742, 2.409124995680, LuF + 5 2.568000030567, 2.691975005024, 2.814174733464, 2.925300139681, LuF + 6 3.040174952328, 3.177224806184, 3.328475190274, 3.526049840289, LuF + 7 3.647500016007, 3.713899934475, 3.777475163595, 3.910599976128, LuF + 8 3.987325169285, 4.067975027914, 4.164100111880, 4.217374748553, LuF + 9 4.269475341962, 4.314499657260, 4.355224601302, 4.431025133420, LuF + A 4.463099756615, 4.496150131308, 4.534774875239, 4.571424989171, LuF + B 4.619499956247, 4.673674917842, 4.748300283271, 4.821825093360, LuF + C 4.912175309520, 5.007949796956, 5.175350113402, 5.335599946052, LuF + D 5.505475034092, 5.657775217583, 5.835224989158, 5.933950191952, LuF + E 5.974250212760, 6.000000000000, 5*0.0D+00/ LuF + DATA K_LuF/ 070820 + 1 9.60301581D-05, 6.17574874D-02, 1.55068662D-01, 3.90848245D-01, LuF + 2 9.64639741D-01, 2.27066569D+00, 3.56487838D+00, 4.74387641D+00, LuF + 3 5.39878335D+00, 5.96483823D+00, 6.84096807D+00, 7.56477646D+00, LuF + 4 8.19916591D+00, 8.68115484D+00, 9.08417834D+00, 9.37932401D+00, LuF + 5 9.70024526D+00, 9.91932021D+00, 1.01129965D+01, 1.02757502D+01, LuF + 6 1.04361916D+01, 1.06211334D+01, 1.08163431D+01, 1.10503009D+01, LuF + 7 1.11777338D+01, 1.12414595D+01, 1.12995718D+01, 1.14245491D+01, LuF + 8 1.15092855D+01, 1.16123833D+01, 1.17484399D+01, 1.18269216D+01, LuF + 9 1.19054084D+01, 1.19761440D+01, 1.20452355D+01, 1.22020585D+01, LuF + A 1.22865053D+01, 1.23882641D+01, 1.25269202D+01, 1.26761210D+01, LuF + B 1.28905588D+01, 1.31447535D+01, 1.34943662D+01, 1.38222902D+01, LuF + C 1.41936110D+01, 1.45482417D+01, 1.50830683D+01, 1.55140274D+01, LuF + D 1.59076518D+01, 1.62212571D+01, 1.65545884D+01, 1.67294205D+01, LuF + E 1.67991053D+01, 1.68431840D+01, 5*0.0D+00/ LuF + DATA TK_HgF/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019249962976, HgF + 2 1.049200158335, 1.126150028597, 1.217425207494, 1.321225186847, HgF + 3 1.391349895074, 1.462100089520, 1.597674839167, 1.743474860577, HgF + 4 1.897550031944, 2.041974635576, 2.189199714248, 2.332575456790, HgF + 5 2.476275161912, 2.716374933344, 3.035174876823, 3.162650350444, HgF + 6 3.282275228037, 3.525624746217, 3.635325157448, 3.750874843839, HgF + 7 3.853024865437, 3.944499778464, 4.023499888409, 4.093774994080, HgF + 8 4.147175086487, 4.198825006992, 4.275074640629, 4.310525317945, HgF + 9 4.348650093136, 4.401549954557, 4.453875112068, 4.508499915253, HgF + A 4.567275059337, 4.631499861941, 4.677849845133, 4.724750337224, HgF + B 4.796749783581, 4.862725164086, 5.016950003427, 5.109249777676, HgF + C 5.211099856191, 5.334825073299, 5.447025134192, 5.616400074930, HgF + D 5.801874874539, 5.920500001160, 5.969075072640, 6.000000000000, HgF + E 7*0.0D+00/ HgF + DATA K_HgF/ 070820 + 1 2.54131153D-05, 5.16328816D-02, 1.26139248D-01, 3.17669468D-01, HgF + 2 7.87185894D-01, 1.86824091D+00, 2.94937557D+00, 3.96332821D+00, HgF + 3 4.54250064D+00, 5.05524942D+00, 5.87487026D+00, 6.57323058D+00, HgF + 4 7.16350238D+00, 7.61893408D+00, 8.01344320D+00, 8.34623591D+00, HgF + 5 8.63723184D+00, 9.03871988D+00, 9.43162145D+00, 9.55310250D+00, HgF + 6 9.65223907D+00, 9.81358153D+00, 9.86974098D+00, 9.92212423D+00, HgF + 7 9.96888310D+00, 1.00180978D+01, 1.00768568D+01, 1.01640296D+01, HgF + 8 1.02764205D+01, 1.04393907D+01, 1.07679782D+01, 1.09418584D+01, HgF + 9 1.11351424D+01, 1.14098298D+01, 1.16922190D+01, 1.20063405D+01, HgF + A 1.23682852D+01, 1.27781378D+01, 1.30706637D+01, 1.33560799D+01, HgF + B 1.37653050D+01, 1.41065243D+01, 1.47870864D+01, 1.51287436D+01, HgF + C 1.54611270D+01, 1.58151876D+01, 1.60998089D+01, 1.64812284D+01, HgF + D 1.68521928D+01, 1.70717271D+01, 1.71586019D+01, 1.72131267D+01, HgF + E 7*0.0D+00/ HgF + DATA TK_TlF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, TlF + 2 1.052124821719, 1.133650199565, 1.231025044375, 1.340850176389, TlF + 3 1.415474960441, 1.491024799927, 1.636350015521, 1.793450043898, TlF + 4 1.952449847959, 2.054425176404, 2.157750246721, 2.351975049095, TlF + 5 2.703925112385, 2.951150059415, 3.171299863732, 3.464800102296, TlF + 6 3.568524933922, 3.684975428527, 3.767699959971, 3.853849735600, TlF + 7 3.908225145815, 3.969325119982, 4.023199939329, 4.060750287508, TlF + 8 4.096400024147, 4.191399873898, 4.234074814795, 4.277425145364, TlF + 9 4.325149835936, 4.369999872111, 4.428750039786, 4.488050104954, TlF + A 4.526199883637, 4.563874781241, 4.610449760183, 4.664375061532, TlF + B 4.726475133894, 4.787000272751, 4.855549661850, 4.926000031186, TlF + C 5.067275075053, 5.270325393921, 5.394150283928, 5.509275061331, TlF + D 5.667499531978, 5.816699957233, 5.927299805258, 5.971824954210, TlF + E 6.000000000000, 6*0.0D+00/ TlF + DATA K_TlF/ 070820 + 1 3.77550732D-05, 5.75688917D-02, 1.43134111D-01, 3.60211168D-01, TlF + 2 8.90541257D-01, 2.10307514D+00, 3.30960869D+00, 4.41710178D+00, TlF + 3 5.04632426D+00, 5.60020700D+00, 6.47758473D+00, 7.21684628D+00, TlF + 4 7.80966397D+00, 8.13036221D+00, 8.41915283D+00, 8.88474168D+00, TlF + 5 9.52605000D+00, 9.84864129D+00, 1.00682123D+01, 1.03035443D+01, TlF + 6 1.03845401D+01, 1.04766515D+01, 1.05406577D+01, 1.06061835D+01, TlF + 7 1.06506752D+01, 1.07114517D+01, 1.07825307D+01, 1.08448633D+01, TlF + 8 1.09141116D+01, 1.11357918D+01, 1.12454151D+01, 1.13593883D+01, TlF + 9 1.14875343D+01, 1.16130508D+01, 1.17942887D+01, 1.20113618D+01, TlF + A 1.21739593D+01, 1.23510194D+01, 1.25861832D+01, 1.28684277D+01, TlF + B 1.31902863D+01, 1.34895627D+01, 1.38051536D+01, 1.41022459D+01, TlF + C 1.46216128D+01, 1.52272713D+01, 1.55379858D+01, 1.57985020D+01, TlF + D 1.61237274D+01, 1.64053470D+01, 1.66028318D+01, 1.66802098D+01, TlF + E 1.67286288D+01, 6*0.0D+00/ TlF + DATA TK_PbF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, PbF + 2 1.050650067752, 1.129900118885, 1.224424883515, 1.331374962296, PbF + 3 1.402800150577, 1.475374902240, 1.613625007708, 1.763299836185, PbF + 4 1.918300027299, 2.044249923885, 2.174700114206, 2.294174900683, PbF + 5 2.414375063093, 2.572325198456, 2.759325084501, 2.966899833782, PbF + 6 3.140575248906, 3.235224694974, 3.321349985791, 3.499150133132, PbF + 7 3.566624916943, 3.632274739516, 3.723500056804, 3.813324867786, PbF + 8 3.879975113731, 3.942225077429, 4.068499946157, 4.123625217023, PbF + 9 4.175100178430, 4.242075234524, 4.301075025720, 4.339149961189, PbF + A 4.376349770458, 4.427999878278, 4.476125187824, 4.516175145459, PbF + B 4.554650231296, 4.607425075562, 4.670300035441, 4.725750260141, PbF + C 4.783350114803, 4.853074864017, 4.923674912892, 5.080174960200, PbF + D 5.270150423667, 5.393150067350, 5.508724949464, 5.657450252272, PbF + E 5.821825076543, 5.929100109631, 5.972399855594, 6.000000000000, PbF + F 3*0.0D+00/ PbF + DATA K_PbF/ 070820 + 1 3.52380932D-05, 5.02265585D-02, 1.23319969D-01, 3.10482649D-01, PbF + 2 7.68512829D-01, 1.82117486D+00, 2.87531182D+00, 3.85476512D+00, PbF + 3 4.40671068D+00, 4.89850331D+00, 5.67987374D+00, 6.35079742D+00, PbF + 4 6.90901563D+00, 7.28937480D+00, 7.63270591D+00, 7.91177315D+00, PbF + 5 8.16356436D+00, 8.45407977D+00, 8.74269104D+00, 9.00058520D+00, PbF + 6 9.17482796D+00, 9.25778632D+00, 9.32925906D+00, 9.48428155D+00, PbF + 7 9.55255940D+00, 9.62510958D+00, 9.73266967D+00, 9.83992026D+00, PbF + 8 9.91766945D+00, 9.99011770D+00, 1.01592225D+01, 1.02553736D+01, PbF + 9 1.03619116D+01, 1.05231066D+01, 1.06820618D+01, 1.07921856D+01, PbF + A 1.09066964D+01, 1.10820330D+01, 1.12698317D+01, 1.14479210D+01, PbF + B 1.16369828D+01, 1.19172841D+01, 1.22642410D+01, 1.25660987D+01, PbF + C 1.28658614D+01, 1.32041443D+01, 1.35178183D+01, 1.41182999D+01, PbF + D 1.47070808D+01, 1.50282996D+01, 1.52987642D+01, 1.56134742D+01, PbF + E 1.59299945D+01, 1.61238947D+01, 1.61999668D+01, 1.62478869D+01, PbF + F 3*0.0D+00/ PbF + DATA TK_LiNa/ 070820 + 1 1.000000000000, 1.007175180655, 1.018274947959, 1.046700106853, LiNa + 2 1.119874878964, 1.205399945008, 1.303949795199, 1.373499976557, LiNa + 3 1.445325187898, 1.585325056104, 1.723224867122, 1.863075086175, LiNa + 4 2.017574944175, 2.180475226847, 2.362800132741, 2.535775019340, LiNa + 5 2.698175122412, 2.847574849985, 2.985924849206, 3.104699581984, LiNa + 6 3.206675274776, 3.301125000688, 3.404449834514, 3.507474709728, LiNa + 7 3.597724893474, 3.677324782835, 3.747725376960, 3.818674905565, LiNa + 8 3.851450125068, 3.886449985588, 3.921024920407, 3.953675144895, LiNa + 9 4.045275025611, 4.080174972341, 4.122850347687, 4.166124777685, LiNa + A 4.210699923961, 4.293374714172, 4.378124720255, 4.460449974051, LiNa + B 4.586024855264, 4.694849721497, 4.850075368843, 4.991550095519, LiNa + C 5.124275119371, 5.263324985600, 5.447875174638, 5.698475060749, LiNa + D 5.879575013804, 5.953325201797, 6.000000000000, 8*0.0D+00/ LiNa + DATA K_LiNa/ 070820 + 1 1.77354184D-06, 1.14977855D-01, 2.89488602D-01, 7.18463749D-01, LiNa + 2 1.71387377D+00, 2.70480381D+00, 3.65723878D+00, 4.22898701D+00, LiNa + 3 4.74695816D+00, 5.58549555D+00, 6.24149286D+00, 6.77992307D+00, LiNa + 4 7.26217478D+00, 7.66946561D+00, 8.02677253D+00, 8.29033626D+00, LiNa + 5 8.48689273D+00, 8.63441181D+00, 8.74825115D+00, 8.83003810D+00, LiNa + 6 8.88713822D+00, 8.92738466D+00, 8.95820121D+00, 8.98198777D+00, LiNa + 7 9.00767329D+00, 9.04545232D+00, 9.10525376D+00, 9.21918441D+00, LiNa + 8 9.30285577D+00, 9.42167530D+00, 9.57234271D+00, 9.74474668D+00, LiNa + 9 1.03488025D+01, 1.06061329D+01, 1.09265067D+01, 1.12490490D+01, LiNa + A 1.15719087D+01, 1.21322461D+01, 1.26468104D+01, 1.30895702D+01, LiNa + B 1.36695570D+01, 1.40952078D+01, 1.46088012D+01, 1.50101687D+01, LiNa + C 1.53532095D+01, 1.56967223D+01, 1.61427526D+01, 1.67257871D+01, LiNa + D 1.71188374D+01, 1.72708764D+01, 1.73647240D+01, 8*0.0D+00/ LiNa + DATA TK_AsP/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, AsP + 2 1.052724764388, 1.135200200761, 1.233500099227, 1.344524856367, AsP + 3 1.419475064529, 1.494524881085, 1.639249850180, 1.798675155599, AsP + 4 1.962975109533, 2.092474745286, 2.222949936137, 2.353749746217, AsP + 5 2.485524779282, 2.695124710737, 3.058475098251, 3.214174976071, AsP + 6 3.365649888996, 3.472074904601, 3.627874654923, 3.717599747288, AsP + 7 3.810550318725, 3.900874803633, 3.969500159094, 4.026149872504, AsP + 8 4.084050201549, 4.135600135157, 4.201075036395, 4.243575145745, AsP + 9 4.291399707261, 4.354424653473, 4.413100282250, 4.471425033854, AsP + A 4.548899970851, 4.631824803432, 4.726350155661, 4.822850180733, AsP + B 4.994175012930, 5.237700151022, 5.468875025813, 5.630400039926, AsP + C 5.814649647612, 5.926224982731, 5.971300044251, 6.000000000000, AsP + D 11*0.0D+00/ AsP + DATA K_AsP/ 070820 + 1 8.14525783D-05, 6.09336454D-02, 1.51661521D-01, 3.82152222D-01, AsP + 2 9.44672192D-01, 2.22813459D+00, 3.49883982D+00, 4.66293262D+00, AsP + 3 5.31818055D+00, 5.88809021D+00, 6.79225286D+00, 7.56516856D+00, AsP + 4 8.19064226D+00, 8.59704996D+00, 8.94940072D+00, 9.25620390D+00, AsP + 5 9.52438528D+00, 9.87581712D+00, 1.03115447D+01, 1.04503712D+01, AsP + 6 1.05683497D+01, 1.06484978D+01, 1.07840604D+01, 1.08840582D+01, AsP + 7 1.10084093D+01, 1.11444814D+01, 1.12517145D+01, 1.13400309D+01, AsP + 8 1.14314684D+01, 1.15193774D+01, 1.16546729D+01, 1.17661220D+01, AsP + 9 1.19197349D+01, 1.21669356D+01, 1.24314641D+01, 1.27113013D+01, AsP + A 1.30864128D+01, 1.34724031D+01, 1.38799796D+01, 1.42571368D+01, AsP + B 1.48375078D+01, 1.55061574D+01, 1.60229687D+01, 1.63397484D+01, AsP + C 1.66723364D+01, 1.68634101D+01, 1.69389370D+01, 1.69865979D+01, AsP + D 11*0.0D+00/ AsP + DATA TK_SbP/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SbP + 2 1.052049834229, 1.133500195671, 1.230450028221, 1.339900161108, SbP + 3 1.414449939575, 1.490049783273, 1.635175212944, 1.790249978376, SbP + 4 1.950399810423, 2.081600271293, 2.211074860535, 2.350025384837, SbP + 5 2.494150025145, 2.834875043707, 3.086799743570, 3.218124854132, SbP + 6 3.349475279417, 3.602499973975, 3.672799701001, 3.747675385526, SbP + 7 3.880100102040, 3.931450063157, 3.990574900998, 4.036025073183, SbP + 8 4.079525012289, 4.179975297838, 4.216849842551, 4.254700069099, SbP + 9 4.297999753262, 4.337524628646, 4.384500117150, 4.439399676739, SbP + A 4.516150149764, 4.596100073700, 4.678099898736, 4.758324874538, SbP + B 4.957850413714, 5.072125148869, 5.189174728600, 5.330750080317, SbP + C 5.461274840462, 5.625474915153, 5.804475193952, 5.921974748281, SbP + D 5.969675198846, 6.000000000000, 9*0.0D+00/ SbP + DATA K_SbP/ 070820 + 1 -3.41644434D-05, 5.99188306D-02, 1.48621180D-01, 3.74825989D-01, SbP + 2 9.26515072D-01, 2.18825383D+00, 3.43891934D+00, 4.58749635D+00, SbP + 3 5.24105431D+00, 5.81662073D+00, 6.72474802D+00, 7.47987201D+00, SbP + 4 8.09545267D+00, 8.51076000D+00, 8.86116986D+00, 9.18314920D+00, SbP + 5 9.46570359D+00, 9.96396234D+00, 1.02211738D+01, 1.03304921D+01, SbP + 6 1.04297730D+01, 1.06394285D+01, 1.07161393D+01, 1.08104766D+01, SbP + 7 1.10027228D+01, 1.10817551D+01, 1.11740656D+01, 1.12472539D+01, SbP + 8 1.13222382D+01, 1.15431848D+01, 1.16530088D+01, 1.17867088D+01, SbP + 9 1.19659566D+01, 1.21509836D+01, 1.23899606D+01, 1.26826757D+01, SbP + A 1.30919438D+01, 1.34968822D+01, 1.38789944D+01, 1.42187981D+01, SbP + B 1.49351165D+01, 1.52782611D+01, 1.55907607D+01, 1.59272370D+01, SbP + C 1.62065658D+01, 1.65272743D+01, 1.68497024D+01, 1.70506768D+01, SbP + D 1.71304466D+01, 1.71806938D+01, 9*0.0D+00/ SbP + DATA TK_BeS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, BeS + 2 1.050800042732, 1.130225126035, 1.225024901214, 1.332374982209, BeS + 3 1.404300181752, 1.477174942437, 1.616849828332, 1.772525051415, BeS + 4 1.931274855132, 2.085025046073, 2.235474771262, 2.374925020031, BeS + 5 2.496825260898, 2.665399896767, 2.806600034961, 2.938324855118, BeS + 6 3.096025098531, 3.206900321639, 3.317250047445, 3.527625139666, BeS + 7 3.626274772355, 3.723975160021, 3.840700026654, 3.953550164995, BeS + 8 4.029449827191, 4.108099963854, 4.158275138209, 4.209400142201, BeS + 9 4.259850184119, 4.308875169116, 4.361650002465, 4.416174774578, BeS + A 4.468649990722, 4.545799962982, 4.627449600248, 4.718524939980, BeS + B 4.811475173099, 4.984599711840, 5.100675256910, 5.233449908948, BeS + C 5.363350057900, 5.500100003352, 5.699574870904, 5.871900280524, BeS + D 5.950374894491, 6.000000000000, 9*0.0D+00/ BeS + DATA K_BeS/ 070820 + 1 1.80971547D-05, 5.48872578D-02, 1.35216952D-01, 3.40184517D-01, BeS + 2 8.42099680D-01, 1.99280687D+00, 3.14307596D+00, 4.20910609D+00, BeS + 3 4.80957774D+00, 5.34135051D+00, 6.18678941D+00, 6.92529456D+00, BeS + 4 7.52233725D+00, 7.99736382D+00, 8.39743050D+00, 8.73167562D+00, BeS + 5 9.00296670D+00, 9.34665030D+00, 9.60193876D+00, 9.81064014D+00, BeS + 6 1.00237453D+01, 1.01510422D+01, 1.02589398D+01, 1.03974132D+01, BeS + 7 1.04233795D+01, 1.04268224D+01, 1.04203200D+01, 1.04334193D+01, BeS + 8 1.04712475D+01, 1.05555318D+01, 1.06458512D+01, 1.07766168D+01, BeS + 9 1.09492930D+01, 1.11592334D+01, 1.14259969D+01, 1.17332374D+01, BeS + A 1.20441250D+01, 1.25015716D+01, 1.29616300D+01, 1.34306399D+01, BeS + B 1.38585713D+01, 1.45332068D+01, 1.49121067D+01, 1.52897497D+01, BeS + C 1.56147583D+01, 1.59218817D+01, 1.63267470D+01, 1.66507159D+01, BeS + D 1.67928438D+01, 1.68812818D+01, 9*0.0D+00/ BeS + DATA TK_BS/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, BS + 2 1.054024794544, 1.138574839572, 1.239224884011, 1.353699997636, BS + 3 1.430949839611, 1.509125204739, 1.658124789443, 1.820475203568, BS + 4 1.985525142802, 2.104524622494, 2.221150058992, 2.329025086316, BS + 5 2.428349956710, 2.584825078621, 2.758024797746, 2.947075136307, BS + 6 3.168974851059, 3.357350062747, 3.467274753538, 3.571274963104, BS + 7 3.823125113141, 3.908325128824, 3.994075044507, 4.037250328970, BS + 8 4.075924994080, 4.161525169306, 4.199799839298, 4.238799986083, BS + 9 4.280249792728, 4.318799905541, 4.407300236490, 4.472724894704, BS + A 4.547374697105, 4.622975339903, 4.712449632775, 4.802549784478, BS + B 4.989224902507, 5.104974539592, 5.232700030752, 5.357949991155, BS + C 5.487375169142, 5.695299759772, 5.862375166769, 5.947100141820, BS + D 6.000000000000, 10*0.0D+00/ BS + DATA K_BS/ 070820 + 1 1.12127319D-04, 5.98151977D-02, 1.50199239D-01, 3.78779621D-01, BS + 2 9.36282446D-01, 2.21300423D+00, 3.48059840D+00, 4.65345419D+00, BS + 3 5.31403900D+00, 5.89435905D+00, 6.80328505D+00, 7.57200142D+00, BS + 4 8.18794984D+00, 8.55982018D+00, 8.88356323D+00, 9.15772599D+00, BS + 5 9.39447326D+00, 9.74216864D+00, 1.00887550D+01, 1.04129243D+01, BS + 6 1.07191322D+01, 1.09250017D+01, 1.10273130D+01, 1.11136841D+01, BS + 7 1.12624996D+01, 1.12839265D+01, 1.12927606D+01, 1.12972754D+01, BS + 8 1.13060003D+01, 1.13662300D+01, 1.14236806D+01, 1.15079780D+01, BS + 9 1.16281166D+01, 1.17671363D+01, 1.21637138D+01, 1.24938763D+01, BS + A 1.28731602D+01, 1.32387301D+01, 1.36351873D+01, 1.39930714D+01, BS + B 1.46196601D+01, 1.49461663D+01, 1.52652001D+01, 1.55457898D+01, BS + C 1.58106057D+01, 1.61989457D+01, 1.64895471D+01, 1.66322178D+01, BS + D 1.67201039D+01, 10*0.0D+00/ BS + DATA TK_MgS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, MgS + 2 1.049425163352, 1.126750038535, 1.218650021283, 1.323100119624, MgS + 3 1.392949936178, 1.464175133524, 1.600624907013, 1.749049973394, MgS + 4 1.900500091876, 2.015325285639, 2.139325180068, 2.255025127096, MgS + 5 2.368100195922, 2.725275317969, 2.937200036607, 3.184300277880, MgS + 6 3.450674937363, 3.544399939112, 3.638024906824, 3.730549675136, MgS + 7 3.820649823786, 3.900174656447, 3.975025383399, 4.020325418707, MgS + 8 4.064374681053, 4.179125119739, 4.228374807772, 4.276800011126, MgS + 9 4.348575077743, 4.466774866109, 4.516500089491, 4.568299971658, MgS + A 4.656550056097, 4.741275041232, 4.922724700472, 5.047599677186, MgS + B 5.180800178759, 5.317950030543, 5.446725065675, 5.663700181461, MgS + C 5.833575267635, 5.936650135374, 6.000000000000, 12*0.0D+00/ MgS + DATA K_MgS/ 070820 + 1 4.09248100D-05, 5.38324688D-02, 1.31289926D-01, 3.30119868D-01, MgS + 2 8.17322788D-01, 1.93886915D+00, 3.06079062D+00, 4.11011186D+00, MgS + 3 4.70264514D+00, 5.23229896D+00, 6.07662727D+00, 6.80086850D+00, MgS + 4 7.39064064D+00, 7.76527354D+00, 8.11855981D+00, 8.41172432D+00, MgS + 5 8.67101518D+00, 9.33918671D+00, 9.63482320D+00, 9.90012694D+00, MgS + 6 1.01142685D+01, 1.01769972D+01, 1.02354544D+01, 1.02922837D+01, MgS + 7 1.03538615D+01, 1.04264056D+01, 1.05339115D+01, 1.06315264D+01, MgS + 8 1.07566465D+01, 1.12097918D+01, 1.14444522D+01, 1.16932111D+01, MgS + 9 1.20929999D+01, 1.27999619D+01, 1.30955193D+01, 1.33926347D+01, MgS + A 1.38643627D+01, 1.42726737D+01, 1.50114810D+01, 1.54311196D+01, MgS + B 1.58179083D+01, 1.61665043D+01, 1.64600292D+01, 1.69035673D+01, MgS + C 1.72202750D+01, 1.74031909D+01, 1.75128454D+01, 12*0.0D+00/ MgS + DATA TK_AlS/ 070820 + 1 1.000000000000, 1.003350064949, 1.008450199903, 1.021575002429, AlS + 2 1.055124821156, 1.141499904122, 1.241699789868, 1.356125055419, AlS + 3 1.454199902280, 1.551499943383, 1.653750169928, 1.748674967951, AlS + 4 1.823625062165, 1.898700055362, 2.066674949871, 2.235099695847, AlS + 5 2.396750156789, 2.610674794478, 2.829400035423, 3.220025253230, AlS + 6 3.357175022917, 3.482625067996, 3.582225410593, 3.709550108378, AlS + 7 3.787900327050, 3.871500203276, 3.931775004842, 3.988450044438, AlS + 8 4.066324851382, 4.120324940832, 4.183825172020, 4.257874782707, AlS + 9 4.310150379377, 4.385000220680, 4.428374959032, 4.478774757010, AlS + A 4.545824958761, 4.614824804317, 4.700850000411, 4.788000297987, AlS + B 4.968199889782, 5.085499948244, 5.220700154820, 5.347424869556, AlS + C 5.478124856658, 5.683825171672, 5.843399917000, 5.940549697291, AlS + D 6.000000000000, 10*0.0D+00/ AlS + DATA K_AlS/ 070820 + 1 4.77217238D-05, 5.86003057D-02, 1.46944557D-01, 3.69993475D-01, AlS + 2 9.13061876D-01, 2.14916262D+00, 3.33563776D+00, 4.43267797D+00, AlS + 3 5.20220559D+00, 5.84572473D+00, 6.42381462D+00, 6.89252291D+00, AlS + 4 7.22660802D+00, 7.53499733D+00, 8.14645610D+00, 8.67111068D+00, AlS + 5 9.10781147D+00, 9.59661981D+00, 9.99576567D+00, 1.04937584D+01, AlS + 6 1.06196984D+01, 1.07193189D+01, 1.07893895D+01, 1.08660144D+01, AlS + 7 1.09046322D+01, 1.09415286D+01, 1.09722717D+01, 1.10139000D+01, AlS + 8 1.11100739D+01, 1.12122935D+01, 1.13721275D+01, 1.16116431D+01, AlS + 9 1.18154207D+01, 1.21519558D+01, 1.23634952D+01, 1.26152012D+01, AlS + A 1.29470156D+01, 1.32733816D+01, 1.36502578D+01, 1.39962822D+01, AlS + B 1.46094813D+01, 1.49479061D+01, 1.52924006D+01, 1.55808986D+01, AlS + C 1.58521038D+01, 1.62405469D+01, 1.65198952D+01, 1.66835026D+01, AlS + D 1.67817581D+01, 10*0.0D+00/ AlS + DATA TK_SiS/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, SiS + 2 1.054274800343, 1.138624840878, 1.246249905343, 1.369549871926, SiS + 3 1.449899826209, 1.534699854666, 1.621249911697, 1.714925166225, SiS + 4 1.826399840178, 1.941950107742, 2.049650120886, 2.172174703903, SiS + 5 2.285674995114, 2.394850419204, 2.628924883169, 2.845625149756, SiS + 6 3.126024836451, 3.324874815805, 3.486049874046, 3.639950317523, SiS + 7 3.750624884794, 3.862375170848, 3.941549933378, 3.981499858535, SiS + 8 4.020050464295, 4.070999922285, 4.115049788561, 4.181550043991, SiS + 9 4.239374893510, 4.296474815062, 4.351675108693, 4.415174939679, SiS + A 4.471649994909, 4.543024645744, 4.617825248222, 4.707150376330, SiS + B 4.797199705468, 4.993525120781, 5.211324814991, 5.349375253294, SiS + C 5.478549782137, 5.645125430046, 5.797949746103, 5.920275039735, SiS + D 5.969100077898, 6.000000000000, 9*0.0D+00/ SiS + DATA K_SiS/ 070820 + 1 -6.70964096D-05, 5.79910948D-02, 1.45620264D-01, 3.66384828D-01, SiS + 2 9.05520497D-01, 2.12524573D+00, 3.40768551D+00, 4.58498379D+00, SiS + 3 5.22492443D+00, 5.81746828D+00, 6.35291073D+00, 6.86963795D+00, SiS + 4 7.41655297D+00, 7.92120174D+00, 8.34556972D+00, 8.78378849D+00, SiS + 5 9.15346470D+00, 9.47941618D+00, 1.00833255D+01, 1.05259825D+01, SiS + 6 1.09501679D+01, 1.11759944D+01, 1.13336592D+01, 1.14757944D+01, SiS + 7 1.15738534D+01, 1.16584019D+01, 1.16963265D+01, 1.17061954D+01, SiS + 8 1.17113599D+01, 1.17182814D+01, 1.17343476D+01, 1.18002196D+01, SiS + 9 1.19152977D+01, 1.20860432D+01, 1.22988881D+01, 1.25851804D+01, SiS + A 1.28587499D+01, 1.32069199D+01, 1.35566474D+01, 1.39418424D+01, SiS + B 1.42918148D+01, 1.49372694D+01, 1.55121832D+01, 1.58239429D+01, SiS + C 1.60897782D+01, 1.64058513D+01, 1.66769904D+01, 1.68848022D+01, SiS + D 1.69659771D+01, 1.70169050D+01, 9*0.0D+00/ SiS + DATA TK_PS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PS + 2 1.051399942651, 1.131875157713, 1.227974956396, 1.336600073437, PS + 3 1.410524861404, 1.485425150996, 1.631250141197, 1.785549849631, PS + 4 1.937700017961, 2.072475213561, 2.224575299247, 2.343900022022, PS + 5 2.461274822888, 2.617250243340, 2.860074658513, 3.248475264090, PS + 6 3.426424962095, 3.588874918153, 3.706075148921, 3.813924767230, PS + 7 3.903225026775, 3.983374917809, 4.051849871416, 4.118925051351, PS + 8 4.229249655762, 4.275824801715, 4.324024962647, 4.370800046080, PS + 9 4.416924650752, 4.493225182283, 4.538650200811, 4.582100365596, PS + A 4.668224697950, 4.794825048919, 4.888500022201, 4.996925288209, PS + B 5.195449799044, 5.443399946865, 5.617250252614, 5.813524829700, PS + C 5.924900163901, 5.970800130003, 6.000000000000, 12*0.0D+00/ PS + DATA K_PS/ 070820 + 1 -4.96476127D-05, 5.81802528D-02, 1.44110617D-01, 3.62499115D-01, PS + 2 8.96297946D-01, 2.11993704D+00, 3.33952487D+00, 4.46336089D+00, PS + 3 5.10349089D+00, 5.66764400D+00, 6.57096507D+00, 7.31524388D+00, PS + 4 7.89735161D+00, 8.32071755D+00, 8.72048909D+00, 8.98997538D+00, PS + 5 9.22557394D+00, 9.50086823D+00, 9.85396962D+00, 1.02629367D+01, PS + 6 1.04077717D+01, 1.05388391D+01, 1.06468744D+01, 1.07606039D+01, PS + 7 1.08613363D+01, 1.09519320D+01, 1.10292910D+01, 1.11129671D+01, PS + 8 1.13245473D+01, 1.14678619D+01, 1.16590703D+01, 1.18828125D+01, PS + 9 1.21305151D+01, 1.25677260D+01, 1.28287009D+01, 1.30717398D+01, PS + A 1.35242779D+01, 1.41105528D+01, 1.44886832D+01, 1.48770671D+01, PS + B 1.54803746D+01, 1.60919441D+01, 1.64566135D+01, 1.68270007D+01, PS + C 1.70236991D+01, 1.71026331D+01, 1.71522925D+01, 12*0.0D+00/ PS + DATA TK_CaS/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, CaS + 2 1.049050154990, 1.125775022386, 1.217325204538, 1.321300188331, CaS + 3 1.391224891417, 1.461700077463, 1.597149828263, 1.743674864941, CaS + 4 1.893599947501, 2.014500231657, 2.139950310426, 2.253474803146, CaS + 5 2.368100195922, 2.531450036859, 2.714300010534, 3.056350072479, CaS + 6 3.257074764009, 3.355024533569, 3.453375188203, 3.551774904043, CaS + 7 3.656850112194, 3.738550001553, 3.816899977799, 3.878024688589, CaS + 8 3.940949805332, 4.027450142332, 4.068849891652, 4.114849803836, CaS + 9 4.187150068531, 4.256899809916, 4.303950083962, 4.351200182851, CaS + A 4.468374931692, 4.517524922867, 4.575024799954, 4.647225071547, CaS + B 4.720675150201, 4.880325076616, 4.989324886289, 5.109699701503, CaS + C 5.248325275060, 5.381549857939, 5.612900117803, 5.798799931437, CaS + D 5.924350048028, 5.970375202893, 6.000000000000, 8*0.0D+00/ CaS + DATA K_CaS/ 070820 + 1 -3.53571547D-05, 5.32153570D-02, 1.30092232D-01, 3.26871662D-01, CaS + 2 8.09717405D-01, 1.92187109D+00, 3.03992283D+00, 4.08567267D+00, CaS + 3 4.67973921D+00, 5.20490067D+00, 6.04595001D+00, 6.76482034D+00, CaS + 4 7.35284554D+00, 7.74840394D+00, 8.10414727D+00, 8.38893894D+00, CaS + 5 8.64740404D+00, 8.97216364D+00, 9.28012518D+00, 9.71671812D+00, CaS + 6 9.90527116D+00, 9.98390028D+00, 1.00571797D+01, 1.01308016D+01, CaS + 7 1.02252348D+01, 1.03278136D+01, 1.04687036D+01, 1.06203825D+01, CaS + 8 1.08225226D+01, 1.11649658D+01, 1.13433789D+01, 1.15447162D+01, CaS + 9 1.18622917D+01, 1.21764660D+01, 1.24002749D+01, 1.26378907D+01, CaS + A 1.32642420D+01, 1.35270526D+01, 1.38240469D+01, 1.41746771D+01, CaS + B 1.45031513D+01, 1.51238690D+01, 1.54848239D+01, 1.58361270D+01, CaS + C 1.61919616D+01, 1.64962377D+01, 1.69632133D+01, 1.73010305D+01, CaS + D 1.75169029D+01, 1.75941792D+01, 1.76434698D+01, 8*0.0D+00/ CaS + DATA TK_ScS/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, ScS + 2 1.053199775406, 1.136449989204, 1.235675135319, 1.347724864274, ScS + 3 1.430624831384, 1.513074833729, 1.668875043969, 1.836175067529, ScS + 4 1.986975165974, 2.130525007532, 2.269625375791, 2.644450349865, ScS + 5 2.801974852294, 2.983649880760, 3.172324697392, 3.344950279725, ScS + 6 3.426050026130, 3.503799854757, 3.662050286908, 3.763199947165, ScS + 7 3.862375170848, 3.968224874132, 4.069674763177, 4.158625078897, ScS + 8 4.226375146750, 4.291299723974, 4.333675273112, 4.375774862544, ScS + 9 4.431600034943, 4.493950059511, 4.555725179779, 4.616200028841, ScS + A 4.692550115761, 4.770200411024, 4.940624709219, 5.148574857075, ScS + B 5.281224986951, 5.406450035732, 5.590825009563, 5.790299906017, ScS + C 5.915424882783, 5.967049815261, 6.000000000000, 12*0.0D+00/ ScS + DATA K_ScS/ 070820 + 1 -7.97104367D-05, 5.86902499D-02, 1.46531853D-01, 3.69587789D-01, ScS + 2 9.13087040D-01, 2.15348928D+00, 3.38067366D+00, 4.50412529D+00, ScS + 3 5.19256311D+00, 5.78025341D+00, 6.68579215D+00, 7.44719209D+00, ScS + 4 8.01518105D+00, 8.48856503D+00, 8.90015923D+00, 9.80364556D+00, ScS + 5 1.00939018D+01, 1.03686565D+01, 1.05974664D+01, 1.07690408D+01, ScS + 6 1.08420784D+01, 1.09119120D+01, 1.10785384D+01, 1.12246931D+01, ScS + 7 1.14068041D+01, 1.16371765D+01, 1.18838848D+01, 1.21215663D+01, ScS + 8 1.23260165D+01, 1.25541370D+01, 1.27239842D+01, 1.29082293D+01, ScS + 9 1.31698303D+01, 1.34719281D+01, 1.37678722D+01, 1.40456875D+01, ScS + A 1.43735879D+01, 1.46791421D+01, 1.52592525D+01, 1.58353289D+01, ScS + B 1.61490411D+01, 1.64178168D+01, 1.67785434D+01, 1.71365836D+01, ScS + C 1.73495847D+01, 1.74355259D+01, 1.74898751D+01, 12*0.0D+00/ ScS + DATA TK_TiS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, TiS + 2 1.050925021882, 1.130300127475, 1.223549857216, 1.335475056982, TiS + 3 1.459225011081, 1.591725194637, 1.747399948616, 1.906749913146, TiS + 4 2.009200061139, 2.110474774642, 2.215750027542, 2.310125407810, TiS + 5 2.609449740602, 2.783850040420, 2.993625124149, 3.135700110136, TiS + 6 3.271000294627, 3.539275076706, 3.620875086770, 3.708725242193, TiS + 7 3.875999822743, 3.973425045031, 4.080325003376, 4.149074775989, TiS + 8 4.234324772207, 4.302449789599, 4.346799973181, 4.385925066651, TiS + 9 4.443574922005, 4.494899898638, 4.567050012845, 4.639250180842, TiS + A 4.721774972619, 4.805000312401, 4.976875075723, 5.186600154088, TiS + B 5.463549856821, 5.631524848134, 5.817650104151, 5.926474941458, TiS + C 6.000000000000, 14*0.0D+00/ TiS + DATA K_TiS/ 070820 + 1 -1.07152478D-04, 5.80842547D-02, 1.43729797D-01, 3.61510400D-01, TiS + 2 8.94800203D-01, 2.11282524D+00, 3.31149420D+00, 4.48295861D+00, TiS + 3 5.51216170D+00, 6.37656106D+00, 7.15892195D+00, 7.77781162D+00, TiS + 4 8.11157787D+00, 8.40988835D+00, 8.69772379D+00, 8.94163466D+00, TiS + 5 9.63004168D+00, 9.95886051D+00, 1.02793601D+01, 1.04559069D+01, TiS + 6 1.06025476D+01, 1.08865683D+01, 1.09872303D+01, 1.11097921D+01, TiS + 7 1.13885344D+01, 1.15754756D+01, 1.17987397D+01, 1.19559008D+01, TiS + 8 1.21811763D+01, 1.24029068D+01, 1.25718919D+01, 1.27356990D+01, TiS + 9 1.29948625D+01, 1.32340777D+01, 1.35686182D+01, 1.38896464D+01, TiS + A 1.42324783D+01, 1.45505298D+01, 1.51262414D+01, 1.57077153D+01, TiS + B 1.63321798D+01, 1.66588542D+01, 1.69922253D+01, 1.71775289D+01, TiS + C 1.72997661D+01, 14*0.0D+00/ TiS + DATA TK_CrS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, CrS + 2 1.050900026052, 1.130525131794, 1.225774913729, 1.333650014753, CrS + 3 1.405600096211, 1.478374972333, 1.617074832901, 1.768824949142, CrS + 4 1.924725176116, 2.049950187259, 2.184025199096, 2.303725037656, CrS + 5 2.419474972044, 2.704649992007, 2.846649976844, 3.001049824397, CrS + 6 3.112300144760, 3.220550168007, 3.317075011341, 3.446775063433, CrS + 7 3.660775018344, 3.821650037350, 3.885000240363, 3.947275159719, CrS + 8 4.026599965906, 4.088299795836, 4.134000025328, 4.172974757399, CrS + 9 4.272375071291, 4.315599704126, 4.356399838030, 4.483149978971, CrS + A 4.540974803861, 4.599850367960, 4.672299695499, 4.746050103960, CrS + B 4.902750108689, 5.013049926226, 5.139750276198, 5.262024893513, CrS + C 5.391775043586, 5.634800192766, 5.841949808548, 5.938899763057, CrS + D 6.000000000000, 10*0.0D+00/ CrS + DATA K_CrS/ 070820 + 1 5.17600417D-05, 6.16384702D-02, 1.52277461D-01, 3.82735157D-01, CrS + 2 9.46496926D-01, 2.23811826D+00, 3.52817968D+00, 4.71889581D+00, CrS + 3 5.38394611D+00, 5.97014520D+00, 6.89309492D+00, 7.68105571D+00, CrS + 4 8.31924465D+00, 8.74267263D+00, 9.13378547D+00, 9.44317218D+00, CrS + 5 9.71413250D+00, 1.02763306D+01, 1.05019931D+01, 1.07098822D+01, CrS + 6 1.08386422D+01, 1.09506969D+01, 1.10443363D+01, 1.11730187D+01, CrS + 7 1.14355816D+01, 1.17135443D+01, 1.18549173D+01, 1.20147953D+01, CrS + 8 1.22456595D+01, 1.24418209D+01, 1.25949156D+01, 1.27312386D+01, CrS + 9 1.31151553D+01, 1.33046488D+01, 1.34970276D+01, 1.41438284D+01, CrS + A 1.44386762D+01, 1.47259851D+01, 1.50559787D+01, 1.53635040D+01, CrS + B 1.59294333D+01, 1.62684533D+01, 1.66114254D+01, 1.69060880D+01, CrS + C 1.71893368D+01, 1.76633133D+01, 1.80295835D+01, 1.81932254D+01, CrS + D 1.82944421D+01, 10*0.0D+00/ CrS + DATA TK_CuS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019574967981, CuS + 2 1.050000176174, 1.128250072184, 1.220774808013, 1.326324848469, CuS + 3 1.399175073522, 1.473074857696, 1.615199794826, 1.760975075914, CuS + 4 1.913099931206, 2.037675360262, 2.160900051536, 2.348725107486, CuS + 5 2.557149952010, 2.699174949972, 2.849825345911, 3.026975049501, CuS + 6 3.160424923842, 3.262774871685, 3.365274808220, 3.553274948032, CuS + 7 3.621575236497, 3.695974916934, 3.774149755673, 3.855599680264, CuS + 8 3.927349808551, 3.995575007726, 4.119349980136, 4.180775173533, CuS + 9 4.243800108231, 4.300150184565, 4.350275327263, 4.464700100843, CuS + A 4.534524920048, 4.605799712193, 4.690499698560, 4.776900012157, CuS + B 4.957575460654, 5.074524893077, 5.211349810413, 5.337574646676, CuS + C 5.469050060961, 5.678775043584, 5.841299917685, 5.939699630773, CuS + D 6.000000000000, 10*0.0D+00/ CuS + DATA K_CuS/ 070820 + 1 -1.89456243D-05, 5.47112321D-02, 1.34826465D-01, 3.39635740D-01, CuS + 2 8.40634445D-01, 1.99259743D+00, 3.13690036D+00, 4.20891827D+00, CuS + 3 4.83107150D+00, 5.38132761D+00, 6.25565580D+00, 6.96122924D+00, CuS + 4 7.54989268D+00, 7.94956793D+00, 8.28781690D+00, 8.71176717D+00, CuS + 5 9.07273304D+00, 9.26637497D+00, 9.43692253D+00, 9.60314650D+00, CuS + 6 9.70999676D+00, 9.78384144D+00, 9.85313503D+00, 9.98405954D+00, CuS + 7 1.00400839D+01, 1.01098287D+01, 1.01935378D+01, 1.02916854D+01, CuS + 8 1.03888205D+01, 1.04964299D+01, 1.07707544D+01, 1.09677148D+01, CuS + 9 1.12221328D+01, 1.14955251D+01, 1.17714674D+01, 1.24696622D+01, CuS + A 1.29012270D+01, 1.33211496D+01, 1.37811391D+01, 1.42035213D+01, CuS + B 1.49472778D+01, 1.53453876D+01, 1.57475121D+01, 1.60715074D+01, CuS + C 1.63729647D+01, 1.68000762D+01, 1.71001527D+01, 1.72728078D+01, CuS + D 1.73760076D+01, 10*0.0D+00/ CuS + DATA TK_GeS/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, GeS + 2 1.050350117793, 1.129025094119, 1.223824865482, 1.330924953335, GeS + 3 1.401225118929, 1.472249840224, 1.608150079817, 1.759575228109, GeS + 4 1.902275127525, 2.210200018817, 2.324424916688, 2.448525048123, GeS + 5 2.547049741470, 2.641950022004, 2.772575043476, 2.912725336108, GeS + 6 3.083800242493, 3.269625379694, 3.517149980372, 3.654324849087, GeS + 7 3.766225127898, 3.854424645107, 3.936425199337, 4.014400212246, GeS + 8 4.091149963214, 4.134900217397, 4.181375073242, 4.232375055216, GeS + 9 4.286500160660, 4.355474651669, 4.453825120394, 4.526224888854, GeS + A 4.608174976197, 4.689024756025, 4.767900006597, 4.964825101835, GeS + B 5.076100044168, 5.191474898078, 5.331075147757, 5.458025363161, GeS + C 5.621475206637, 5.799925176732, 5.920350026877, 5.969025062122, GeS + D 6.000000000000, 10*0.0D+00/ GeS + DATA K_GeS/ 070820 + 1 -1.19778947D-05, 5.53101542D-02, 1.36078521D-01, 3.42707079D-01, GeS + 2 8.48540184D-01, 2.00855407D+00, 3.17964418D+00, 4.26209827D+00, GeS + 3 4.86012941D+00, 5.38960412D+00, 6.23305295D+00, 6.97264066D+00, GeS + 4 7.53091346D+00, 8.45631849D+00, 8.75185909D+00, 9.06664251D+00, GeS + 5 9.31530881D+00, 9.55248304D+00, 9.86936981D+00, 1.01868115D+01, GeS + 6 1.05282185D+01, 1.08352710D+01, 1.11628051D+01, 1.13205501D+01, GeS + 7 1.14406204D+01, 1.15286622D+01, 1.16050375D+01, 1.16801904D+01, GeS + 8 1.17806386D+01, 1.18642423D+01, 1.19824566D+01, 1.21498756D+01, GeS + 9 1.23684483D+01, 1.26975261D+01, 1.32228437D+01, 1.36139538D+01, GeS + A 1.40336762D+01, 1.44135072D+01, 1.47498888D+01, 1.54605295D+01, GeS + B 1.57964054D+01, 1.61064808D+01, 1.64408862D+01, 1.67151781D+01, GeS + C 1.70376039D+01, 1.73617562D+01, 1.75690519D+01, 1.76508616D+01, GeS + D 1.77024178D+01, 10*0.0D+00/ GeS + DATA TK_AsS/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, AsS + 2 1.052399775849, 1.134400219034, 1.232250078790, 1.342675170326, AsS + 3 1.417375002339, 1.492199819998, 1.635625137336, 1.793175039770, AsS + 4 1.955474927659, 2.075099842357, 2.203900110770, 2.329250049589, AsS + 5 2.445974886563, 2.620800047363, 2.768900228998, 3.002774640056, AsS + 6 3.239999774583, 3.393275086378, 3.595525178420, 3.717899810264, AsS + 7 3.849050171531, 3.931600036242, 4.013149953365, 4.085824906915, AsS + 8 4.154349836146, 4.209125188163, 4.258724955467, 4.305725181179, AsS + 9 4.352799929023, 4.398249903350, 4.441549899633, 4.520925305218, AsS + A 4.610649803732, 4.700274881503, 4.782925184299, 4.865999984825, AsS + B 5.032800225592, 5.260050233955, 5.480424619587, 5.640250309759, AsS + C 5.822175147700, 5.929175125447, 5.972424851307, 6.000000000000, AsS + D 11*0.0D+00/ AsS + DATA K_AsS/ 070820 + 1 -1.77697075D-08, 5.66582976D-02, 1.41363087D-01, 3.56419946D-01, AsS + 2 8.81435855D-01, 2.08163455D+00, 3.27406314D+00, 4.36868574D+00, AsS + 3 4.98779967D+00, 5.52762616D+00, 6.38237067D+00, 7.11601552D+00, AsS + 4 7.71444227D+00, 8.08360542D+00, 8.43255548D+00, 8.73573833D+00, AsS + 5 8.99137737D+00, 9.32965392D+00, 9.57507370D+00, 9.89092609D+00, AsS + 6 1.01371174D+01, 1.02684082D+01, 1.04354503D+01, 1.05493791D+01, AsS + 7 1.06833580D+01, 1.07672354D+01, 1.08456182D+01, 1.09148657D+01, AsS + 8 1.09913102D+01, 1.10741855D+01, 1.11781492D+01, 1.13099807D+01, AsS + 9 1.14770231D+01, 1.16681024D+01, 1.18705323D+01, 1.22681775D+01, AsS + A 1.27202714D+01, 1.31468463D+01, 1.35089750D+01, 1.38416291D+01, AsS + B 1.44230324D+01, 1.50660311D+01, 1.55744865D+01, 1.58965172D+01, AsS + C 1.62318469D+01, 1.64182107D+01, 1.64918031D+01, 1.65382729D+01, AsS + D 11*0.0D+00/ AsS + DATA TK_SeS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SeS + 2 1.051649900950, 1.132525170361, 1.228874982699, 1.337700092811, SeS + 3 1.411024871867, 1.485350149203, 1.627500067786, 1.780425145995, SeS + 4 1.937450014774, 2.095600167688, 2.240399871577, 2.378924891863, SeS + 5 2.502774648333, 2.721125091585, 3.005774980251, 3.132599733745, SeS + 6 3.270725340256, 3.411650188378, 3.529899747043, 3.644350309109, SeS + 7 3.750599888890, 3.866350072024, 3.942925060116, 4.023924816272, SeS + 8 4.099000176430, 4.170300036921, 4.215550075310, 4.260950057954, SeS + 9 4.304525204097, 4.347199906861, 4.389925341106, 4.431150112012, SeS + A 4.504349971873, 4.587249662272, 4.669574993415, 4.748200299801, SeS + B 4.825324859215, 5.020175441318, 5.219175099111, 5.463174777020, SeS + C 5.628274735776, 5.813724797328, 5.925325131314, 5.970950104278, SeS + D 6.000000000000, 10*0.0D+00/ SeS + DATA K_SeS/ 070820 + 1 3.02779342D-05, 5.78416845D-02, 1.43604061D-01, 3.61728132D-01, SeS + 2 8.94061442D-01, 2.11397763D+00, 3.32639072D+00, 4.44255780D+00, SeS + 3 5.07240102D+00, 5.62845621D+00, 6.50617218D+00, 7.24238761D+00, SeS + 4 7.83378504D+00, 8.30494587D+00, 8.65775699D+00, 8.94623971D+00, SeS + 5 9.17374326D+00, 9.51765439D+00, 9.88233118D+00, 1.00258802D+01, SeS + 6 1.01729301D+01, 1.03138441D+01, 1.04267683D+01, 1.05335440D+01, SeS + 7 1.06303323D+01, 1.07284368D+01, 1.07850054D+01, 1.08368009D+01, SeS + 8 1.08848577D+01, 1.09500934D+01, 1.10160206D+01, 1.11127333D+01, SeS + 9 1.12410335D+01, 1.14018112D+01, 1.15935587D+01, 1.18003592D+01, SeS + A 1.21948240D+01, 1.26445961D+01, 1.30665374D+01, 1.34369226D+01, SeS + B 1.37684167D+01, 1.44823256D+01, 1.50692212D+01, 1.56549388D+01, SeS + C 1.59951662D+01, 1.63422672D+01, 1.65386453D+01, 1.66168806D+01, SeS + D 1.66661611D+01, 10*0.0D+00/ SeS + DATA TK_SrS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, SrS + 2 1.049450163909, 1.126825039777, 1.218949972128, 1.323675031029, SrS + 3 1.394474961443, 1.466625182580, 1.605450029963, 1.753075076871, SrS + 4 1.902650137509, 2.027375135094, 2.157550281209, 2.277050067116, SrS + 5 2.398599844146, 2.562799956864, 2.775124645267, 3.030174782255, SrS + 6 3.229499618581, 3.322400209671, 3.413650190771, 3.492425301839, SrS + 7 3.568774891993, 3.674850155704, 3.783500095890, 3.853174841830, SrS + 8 3.917549571421, 4.008174842010, 4.047449656078, 4.090500077278, SrS + 9 4.133874998651, 4.172974757399, 4.266400114736, 4.300800072944, SrS + A 4.339224976537, 4.392474930886, 4.484249791715, 4.549450086684, SrS + B 4.623375268885, 4.748975171696, 4.879700068535, 5.013525026167, SrS + C 5.141550089415, 5.273324895297, 5.399099767959, 5.639600264695, SrS + D 5.854999523819, 5.943399959207, 6.000000000000, 8*0.0D+00/ SrS + DATA K_SrS/ 070820 + 1 2.04730952D-05, 5.38062861D-02, 1.31255499D-01, 3.30064322D-01, SrS + 2 8.17608144D-01, 1.93964884D+00, 3.06378592D+00, 4.11487734D+00, SrS + 3 4.71423517D+00, 5.24877660D+00, 6.10239461D+00, 6.81757475D+00, SrS + 4 7.39707709D+00, 7.79897649D+00, 8.15917329D+00, 8.44786150D+00, SrS + 5 8.70792270D+00, 9.01371316D+00, 9.34106990D+00, 9.64707002D+00, SrS + 6 9.83328936D+00, 9.90784241D+00, 9.97599890D+00, 1.00342884D+01, SrS + 7 1.00966716D+01, 1.02129612D+01, 1.04013660D+01, 1.05737967D+01, SrS + 8 1.07725056D+01, 1.11050598D+01, 1.12605862D+01, 1.14340221D+01, SrS + 9 1.16097707D+01, 1.17690077D+01, 1.21640486D+01, 1.23201170D+01, SrS + A 1.25033705D+01, 1.27713363D+01, 1.32512063D+01, 1.35861136D+01, SrS + B 1.39453436D+01, 1.44924676D+01, 1.49793517D+01, 1.54041975D+01, SrS + C 1.57555313D+01, 1.60741608D+01, 1.63477091D+01, 1.68140151D+01, SrS + D 1.71916836D+01, 1.73397417D+01, 1.74329688D+01, 8*0.0D+00/ SrS + DATA TK_YS/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, YS + 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340625173166, YS + 3 1.414449939575, 1.488774987328, 1.630775129784, 1.786549874668, YS + 4 1.941400088445, 2.072900155363, 2.201475124210, 2.315374650657, YS + 5 2.427724832978, 2.557799957839, 2.721799977698, 2.861900047715, YS + 6 3.024724671577, 3.165174919396, 3.310175382280, 3.392674956010, YS + 7 3.472174887871, 3.626599719330, 3.730049568788, 3.824749838222, YS + 8 3.939499685295, 3.996050109420, 4.051924858498, 4.106974953160, YS + 9 4.159974850121, 4.232475077521, 4.301724914099, 4.345675159707, YS + A 4.385050212354, 4.491024985566, 4.556050123218, 4.620850057839, YS + B 4.697725180234, 4.775474706680, 4.941474893967, 5.152900073321, YS + C 5.285674990966, 5.407175191340, 5.590924992286, 5.789675008481, YS + D 5.915149928743, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS + DATA K_YS/ 070820 + 1 7.99880459D-05, 5.78368057D-02, 1.43292260D-01, 3.60362852D-01, YS + 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43183390D+00, YS + 3 5.05723590D+00, 5.60563118D+00, 6.47143720D+00, 7.21386160D+00, YS + 4 7.80010734D+00, 8.21466512D+00, 8.56928275D+00, 8.85571472D+00, YS + 5 9.12150479D+00, 9.41258526D+00, 9.75026145D+00, 1.00059995D+01, YS + 6 1.02614561D+01, 1.04478088D+01, 1.06129166D+01, 1.06984327D+01, YS + 7 1.07793548D+01, 1.09550295D+01, 1.11071878D+01, 1.12774652D+01, YS + 8 1.15132962D+01, 1.16361301D+01, 1.17599500D+01, 1.18848499D+01, YS + 9 1.20106086D+01, 1.22017042D+01, 1.24202718D+01, 1.25818698D+01, YS + A 1.27405160D+01, 1.32045673D+01, 1.34920372D+01, 1.37669183D+01, YS + B 1.40716800D+01, 1.43546714D+01, 1.48813545D+01, 1.54334878D+01, YS + C 1.57323034D+01, 1.59828126D+01, 1.63315823D+01, 1.66808157D+01, YS + D 1.68911517D+01, 1.69762806D+01, 1.70301540D+01, 8*0.0D+00/ YS + DATA TK_SnS/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SnS + 2 1.052049834229, 1.133475195022, 1.230375026114, 1.340375169584, SnS + 3 1.415349957685, 1.491199802916, 1.633800208211, 1.777350144709, SnS + 4 1.936099978883, 2.083100362518, 2.230224596657, 2.340700041426, SnS + 5 2.439674636448, 2.608399925062, 2.803399950834, 2.948999976008, SnS + 6 3.030724898485, 3.101775073151, 3.275224671839, 3.388324981161, SnS + 7 3.488375027707, 3.583750257435, 3.670499974276, 3.862725160352, SnS + 8 3.926899881403, 3.992875251926, 4.057624905831, 4.132474709444, SnS + 9 4.180425232036, 4.229049690507, 4.276925037974, 4.321625034860, SnS + A 4.368625115583, 4.424850149855, 4.476575115308, 4.551849884443, SnS + B 4.630949960955, 4.720175230921, 4.810725295328, 4.989374878180, SnS + C 5.208650263407, 5.344750216885, 5.468975045897, 5.629174930042, SnS + D 5.801349963732, 5.921149889722, 5.969325125226, 6.000000000000, SnS + E 7*0.0D+00/ SnS + DATA K_SnS/ 070820 + 1 -3.36214625D-05, 5.62299310D-02, 1.39477692D-01, 3.51794787D-01, SnS + 2 8.69757012D-01, 2.05493043D+00, 3.23117017D+00, 4.31893541D+00, SnS + 3 4.93897574D+00, 5.48440930D+00, 6.33141341D+00, 7.00520864D+00, SnS + 4 7.60186594D+00, 8.05634767D+00, 8.44466022D+00, 8.70291945D+00, SnS + 5 8.91388971D+00, 9.23530727D+00, 9.56772407D+00, 9.81429291D+00, SnS + 6 9.95837657D+00, 1.00869455D+01, 1.04030975D+01, 1.06008324D+01, SnS + 7 1.07658904D+01, 1.09137695D+01, 1.10394294D+01, 1.12714852D+01, SnS + 8 1.13280516D+01, 1.13771756D+01, 1.14267640D+01, 1.15090908D+01, SnS + 9 1.15892716D+01, 1.17001164D+01, 1.18417182D+01, 1.20030609D+01, SnS + A 1.21993829D+01, 1.24599723D+01, 1.27121786D+01, 1.30793990D+01, SnS + B 1.34469563D+01, 1.38277915D+01, 1.41759559D+01, 1.47633259D+01, SnS + C 1.53476156D+01, 1.56573778D+01, 1.59151574D+01, 1.62218504D+01, SnS + D 1.65285866D+01, 1.67321882D+01, 1.68123303D+01, 1.68629175D+01, SnS + E 7*0.0D+00/ SnS + DATA TK_TeS/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TeS + 2 1.053324778306, 1.136749938430, 1.236075144784, 1.347949869343, TeS + 3 1.423875155309, 1.500275000296, 1.647675025908, 1.811824987537, TeS + 4 1.977824953170, 2.089650065259, 2.203500180997, 2.306974976472, TeS + 5 2.409274970778, 2.699974812020, 2.936450164391, 3.158300124261, TeS + 6 3.354674585417, 3.476800083028, 3.595700148901, 3.703000252304, TeS + 7 3.844450150039, 3.922424673527, 4.007174747922, 4.091599884247, TeS + 8 4.166924645717, 4.211224835492, 4.255974969364, 4.299900187470, TeS + 9 4.342274782273, 4.426324963734, 4.498075329072, 4.577725291314, TeS + A 4.657175187353, 4.743925059431, 4.832750436724, 5.001224798229, TeS + B 5.113724985304, 5.241825163686, 5.363949954218, 5.490549883880, TeS + C 5.693050019306, 5.854799559474, 5.944474780283, 6.000000000000, TeS + D 11*0.0D+00/ TeS + DATA K_TeS/ 070820 + 1 1.96430174D-05, 6.23296414D-02, 1.55930939D-01, 3.92836919D-01, TeS + 2 9.70074047D-01, 2.28593329D+00, 3.58433218D+00, 4.76792675D+00, TeS + 3 5.43632087D+00, 6.01914585D+00, 6.94085941D+00, 7.73278570D+00, TeS + 4 8.35942010D+00, 8.71165095D+00, 9.02737763D+00, 9.28423599D+00, TeS + 5 9.51435789D+00, 1.00566359D+01, 1.03901320D+01, 1.06345344D+01, TeS + 6 1.08192279D+01, 1.09302886D+01, 1.10404001D+01, 1.11397070D+01, TeS + 7 1.12530603D+01, 1.12967472D+01, 1.13295019D+01, 1.13630872D+01, TeS + 8 1.14223761D+01, 1.14853052D+01, 1.15795531D+01, 1.17070499D+01, TeS + 9 1.18633527D+01, 1.22509517D+01, 1.26252066D+01, 1.30437613D+01, TeS + A 1.34389229D+01, 1.38326413D+01, 1.41929158D+01, 1.47703571D+01, TeS + B 1.50936914D+01, 1.54166456D+01, 1.56908928D+01, 1.59498523D+01, TeS + C 1.63273142D+01, 1.66073790D+01, 1.67571141D+01, 1.68483047D+01, TeS + D 11*0.0D+00/ TeS + DATA TK_BaS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, BaS + 2 1.050875030222, 1.130500131314, 1.225324906220, 1.332799992538, BaS + 3 1.406000029485, 1.480000014377, 1.622349930727, 1.772250042758, BaS + 4 1.923250149249, 2.052074839917, 2.191099825217, 2.324074976128, BaS + 5 2.448899985804, 2.901149863406, 3.045974922050, 3.180825153490, BaS + 6 3.244374979153, 3.300575092784, 3.445724838908, 3.498350267775, BaS + 7 3.547349688211, 3.672749689910, 3.733924843099, 3.796674801129, BaS + 8 3.860849845702, 3.928299956768, 4.032775236761, 4.102599947888, BaS + 9 4.178975088310, 4.235449754089, 4.288275238518, 4.334250174310, BaS + A 4.374825016696, 4.443524930361, 4.498125320789, 4.554050103313, BaS + B 4.610299727522, 4.683024999226, 4.756574856277, 4.918824830886, BaS + C 5.134525137651, 5.268475132181, 5.398774822319, 5.619799926416, BaS + D 5.791649687091, 5.922399675417, 6.000000000000, 8*0.0D+00/ BaS + DATA K_BaS/ 070820 + 1 -1.09948434D-04, 5.45337795D-02, 1.34533707D-01, 3.39078627D-01, BaS + 2 8.39702548D-01, 1.98825446D+00, 3.13363704D+00, 4.19609649D+00, BaS + 3 4.80376429D+00, 5.33962160D+00, 6.19229971D+00, 6.89809863D+00, BaS + 4 7.46690702D+00, 7.87020647D+00, 8.24194400D+00, 8.54930003D+00, BaS + 5 8.80296770D+00, 9.49656631D+00, 9.65689945D+00, 9.78636075D+00, BaS + 6 9.84337865D+00, 9.89418650D+00, 1.00502318D+01, 1.01245609D+01, BaS + 7 1.02041889D+01, 1.04397102D+01, 1.05605808D+01, 1.06863338D+01, BaS + 8 1.08216437D+01, 1.09780172D+01, 1.12526815D+01, 1.14522320D+01, BaS + 9 1.16831876D+01, 1.18687978D+01, 1.20615548D+01, 1.22479292D+01, BaS + A 1.24262417D+01, 1.27484810D+01, 1.30110480D+01, 1.32756972D+01, BaS + B 1.35313968D+01, 1.38416208D+01, 1.41304701D+01, 1.46858016D+01, BaS + C 1.52864863D+01, 1.56030081D+01, 1.58815384D+01, 1.63076121D+01, BaS + D 1.66117423D+01, 1.68326013D+01, 1.69604954D+01, 8*0.0D+00/ BaS + DATA TK_LaS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, LaS + 2 1.052624762068, 1.134875231365, 1.233425098221, 1.345274784935, LaS + 3 1.418575037445, 1.491674811030, 1.630625126180, 1.781125024777, LaS + 4 1.937100005469, 2.050175168095, 2.161650212214, 2.398749818678, LaS + 5 2.620775041951, 2.892699981011, 3.006924786805, 3.120675020117, LaS + 6 3.266150146845, 3.410800003653, 3.616350054374, 3.764275176705, LaS + 7 3.878024688589, 3.967924807082, 4.046599800493, 4.100850249931, LaS + 8 4.153474980576, 4.237500195378, 4.273449889188, 4.315224622156, LaS + 9 4.354949564449, 4.395175430918, 4.449824830335, 4.509300082990, LaS + A 4.587799685346, 4.664824986908, 4.745149910584, 4.824674848708, LaS + B 5.030549860392, 5.228299840859, 5.438399848398, 5.658750056302, LaS + C 5.827275278847, 5.934750357117, 6.000000000000, 12*0.0D+00/ LaS + DATA K_LaS/ 070820 + 1 -4.39307132D-06, 5.85711975D-02, 1.45907300D-01, 3.67359035D-01, LaS + 2 9.07778280D-01, 2.14126660D+00, 3.36994387D+00, 4.50113120D+00, LaS + 3 5.12043856D+00, 5.65925701D+00, 6.50871635D+00, 7.23237861D+00, LaS + 4 7.82918129D+00, 8.19145432D+00, 8.50530224D+00, 9.06814331D+00, LaS + 5 9.50678739D+00, 9.98416045D+00, 1.01770172D+01, 1.03705829D+01, LaS + 6 1.06235793D+01, 1.08805496D+01, 1.12594277D+01, 1.15538223D+01, LaS + 7 1.17965058D+01, 1.19937564D+01, 1.21644797D+01, 1.22798305D+01, LaS + 8 1.23917721D+01, 1.25840381D+01, 1.26780273D+01, 1.28002223D+01, LaS + 9 1.29302604D+01, 1.30742805D+01, 1.32839595D+01, 1.35202683D+01, LaS + A 1.38291503D+01, 1.41181872D+01, 1.44004238D+01, 1.46603923D+01, LaS + B 1.52541486D+01, 1.57375618D+01, 1.61819159D+01, 1.65947659D+01, LaS + C 1.68865089D+01, 1.70652860D+01, 1.71717519D+01, 12*0.0D+00/ LaS + DATA TK_PbS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, PbS + 2 1.052449767508, 1.134500221630, 1.232175076683, 1.342450199309, PbS + 3 1.415624963749, 1.489824811691, 1.632700176920, 1.792775033765, PbS + 4 1.955699931950, 2.085275002153, 2.220125228617, 2.347349861955, PbS + 5 2.465700023567, 2.805450220043, 2.998450263616, 3.168074654692, PbS + 6 3.303149910364, 3.413975139242, 3.508374886750, 3.578850123040, PbS + 7 3.642374946281, 3.796824775497, 3.868550138754, 3.941649954719, PbS + 8 4.014150160470, 4.096300040376, 4.152275095113, 4.209800075348, PbS + 9 4.262349827100, 4.314324686761, 4.372075323343, 4.428474980566, PbS + A 4.483274957692, 4.563049922037, 4.648699831736, 4.726900059888, PbS + B 4.802374794404, 4.982625066721, 5.094875244177, 5.210799911123, PbS + C 5.346500022921, 5.468800010749, 5.629324962419, 5.803449973074, PbS + D 5.921849769711, 5.969600183070, 6.000000000000, 8*0.0D+00/ PbS + DATA K_PbS/ 070820 + 1 2.64626383D-05, 5.66638424D-02, 1.40679213D-01, 3.53988739D-01, PbS + 2 8.75152401D-01, 2.06636739D+00, 3.24739155D+00, 4.33262894D+00, PbS + 3 4.93580289D+00, 5.46935894D+00, 6.31902739D+00, 7.06194235D+00, PbS + 4 7.65919474D+00, 8.05319747D+00, 8.40727351D+00, 8.70027691D+00, PbS + 5 8.94291108D+00, 9.50157272D+00, 9.73961679D+00, 9.91153382D+00, PbS + 6 1.00327488D+01, 1.01338288D+01, 1.02319843D+01, 1.03162767D+01, PbS + 7 1.03994933D+01, 1.06040365D+01, 1.06839412D+01, 1.07517698D+01, PbS + 8 1.08150460D+01, 1.09066892D+01, 1.09975448D+01, 1.11256976D+01, PbS + 9 1.12791418D+01, 1.14670248D+01, 1.17138787D+01, 1.19823125D+01, PbS + A 1.22549879D+01, 1.26493241D+01, 1.30485004D+01, 1.33829611D+01, PbS + B 1.36779337D+01, 1.42845149D+01, 1.46053592D+01, 1.49015386D+01, PbS + C 1.52129356D+01, 1.54686727D+01, 1.57780680D+01, 1.60897864D+01, PbS + D 1.62917593D+01, 1.63714688D+01, 1.64217674D+01, 8*0.0D+00/ PbS + DATA TK_BiS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, BiS + 2 1.052674763228, 1.135125213454, 1.233125094197, 1.343899962434, BiS + 3 1.419900077318, 1.496699920889, 1.645699996683, 1.806774888974, BiS + 4 1.968225093137, 2.086374808906, 2.210799910281, 2.328375192415, BiS + 5 2.438549813038, 2.849600296319, 3.295175049859, 3.548799940912, BiS + 6 3.794324942803, 3.879424993819, 3.969050058519, 4.054000088694, BiS + 7 4.132924795912, 4.241700154710, 4.291124753221, 4.338574843520, BiS + 8 4.387849881852, 4.448350076566, 4.504975101883, 4.589650070513, BiS + 9 4.677449778826, 4.757999806698, 4.838499836937, 5.020825325187, BiS + A 5.225575284327, 5.478874725151, 5.640100335975, 5.818349985407, BiS + B 5.927124834149, 5.971649984224, 6.000000000000, 16*0.0D+00/ BiS + DATA K_BiS/ 070820 + 1 3.27930961D-05, 5.65748343D-02, 1.40881276D-01, 3.55084947D-01, BiS + 2 8.77238225D-01, 2.07125354D+00, 3.25243669D+00, 4.33837145D+00, BiS + 3 4.96057952D+00, 5.50650126D+00, 6.37666713D+00, 7.10785247D+00, BiS + 4 7.68830077D+00, 8.04367441D+00, 8.37015972D+00, 8.64254232D+00, BiS + 5 8.87101967D+00, 9.53324025D+00, 9.98580882D+00, 1.01674766D+01, BiS + 6 1.03178334D+01, 1.03639560D+01, 1.04128186D+01, 1.04696005D+01, BiS + 7 1.05484293D+01, 1.07449019D+01, 1.08852159D+01, 1.10543375D+01, BiS + 8 1.12620506D+01, 1.15489492D+01, 1.18333516D+01, 1.22594565D+01, BiS + 9 1.26795475D+01, 1.30360918D+01, 1.33630647D+01, 1.40034496D+01, BiS + A 1.45879306D+01, 1.51748721D+01, 1.54973562D+01, 1.58244862D+01, BiS + B 1.60134806D+01, 1.60890685D+01, 1.61367333D+01, 16*0.0D+00/ BiS + DATA TK_LiCl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, LiCl + 2 1.051050001031, 1.130875138514, 1.225924916232, 1.333700016059, LiCl + 3 1.406549937736, 1.479875011143, 1.621974924239, 1.779575207435, LiCl + 4 1.941375087568, 2.069224820403, 2.195749863701, 2.328425184254, LiCl + 5 2.473350037975, 2.661200108113, 2.818474959891, 3.183650133562, LiCl + 6 3.387824868759, 3.577750312042, 3.668674793320, 3.760950062116, LiCl + 7 3.838949928404, 3.889975350989, 3.939224730781, 3.986149906217, LiCl + 8 4.032600266460, 4.089074964141, 4.152900075486, 4.192675073511, LiCl + 9 4.228624764341, 4.308900174335, 4.351150190657, 4.393275092305, LiCl + A 4.452450330227, 4.518525146335, 4.575174831893, 4.632399699917, LiCl + B 4.695349768530, 4.756399885402, 4.903824928371, 5.004374972157, LiCl + C 5.088474822691, 5.166874648189, 5.225750256650, 5.285324914520, LiCl + D 5.372950354188, 5.461399819331, 5.584725080904, 5.707400428384, LiCl + E 5.829325040735, 5.937899928412, 5.975675264802, 6.000000000000, LiCl + F 3*0.0D+00/ LiCl + DATA K_LiCl/ 070820 + 1 9.04944409D-05, 5.51709258D-02, 1.36241110D-01, 3.43246860D-01, LiCl + 2 8.49340062D-01, 2.00914690D+00, 3.16490609D+00, 4.23666301D+00, LiCl + 3 4.84490772D+00, 5.37932978D+00, 6.23642040D+00, 6.97907695D+00, LiCl + 4 7.58163600D+00, 7.97646628D+00, 8.31515802D+00, 8.62648986D+00, LiCl + 5 8.92391562D+00, 9.25370544D+00, 9.48923971D+00, 9.91688881D+00, LiCl + 6 1.00918598D+01, 1.02200019D+01, 1.02738174D+01, 1.03302160D+01, LiCl + 7 1.03905219D+01, 1.04456329D+01, 1.05182025D+01, 1.06096546D+01, LiCl + 8 1.07226419D+01, 1.08861602D+01, 1.10961728D+01, 1.12375754D+01, LiCl + 9 1.13730542D+01, 1.17160613D+01, 1.19280527D+01, 1.21624306D+01, LiCl + A 1.25196086D+01, 1.29309899D+01, 1.32747188D+01, 1.36035397D+01, LiCl + B 1.39395827D+01, 1.42392073D+01, 1.48649611D+01, 1.52225561D+01, LiCl + C 1.54817996D+01, 1.56885161D+01, 1.58192492D+01, 1.59293089D+01, LiCl + D 1.60542736D+01, 1.61482480D+01, 1.62561124D+01, 1.63638362D+01, LiCl + E 1.64835798D+01, 1.66023300D+01, 1.66460842D+01, 1.66748614D+01, LiCl + F 3*0.0D+00/ LiCl + DATA TK_BeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BeCl + 2 1.049700169484, 1.127450050129, 1.219874820566, 1.325099828505, BeCl + 3 1.395749988371, 1.467450199497, 1.604575011846, 1.751975050544, BeCl + 4 1.904800215851, 2.052874846358, 2.208375320227, 2.352100027573, BeCl + 5 2.503199735327, 2.717624773356, 2.967799794228, 3.283525105402, BeCl + 6 3.535224905490, 3.643050040024, 3.754900089619, 3.949299934189, BeCl + 7 4.023599871436, 4.102275003438, 4.230424620265, 4.281900151118, BeCl + 8 4.336524788074, 4.391400116272, 4.450975011684, 4.506599850121, BeCl + 9 4.545799962982, 4.585699906465, 4.668474752665, 4.742375273113, BeCl + A 4.814174720980, 4.983874842113, 5.114774809490, 5.249550067639, BeCl + B 5.376624738553, 5.507324729153, 5.702925282597, 5.878999896952, BeCl + C 5.952725297826, 6.000000000000, 13*0.0D+00/ BeCl + DATA K_BeCl/ 070820 + 1 -3.17228937D-05, 5.09827855D-02, 1.24850692D-01, 3.14619553D-01, BeCl + 2 7.79348432D-01, 1.84886220D+00, 2.91920898D+00, 3.92237469D+00, BeCl + 3 4.49125822D+00, 4.99759180D+00, 5.80475767D+00, 6.49208516D+00, BeCl + 4 7.06353427D+00, 7.52001119D+00, 7.92664272D+00, 8.25456507D+00, BeCl + 5 8.56128330D+00, 8.94069232D+00, 9.30774172D+00, 9.66207999D+00, BeCl + 6 9.86925365D+00, 9.94181903D+00, 1.00130029D+01, 1.01573853D+01, BeCl + 7 1.02316501D+01, 1.03368403D+01, 1.06288715D+01, 1.08120285D+01, BeCl + 8 1.10590541D+01, 1.13603653D+01, 1.17298965D+01, 1.20902184D+01, BeCl + 9 1.23419866D+01, 1.25911330D+01, 1.30751564D+01, 1.34654097D+01, BeCl + A 1.38076209D+01, 1.44910328D+01, 1.49219944D+01, 1.53011087D+01, BeCl + B 1.56140806D+01, 1.59035696D+01, 1.62963812D+01, 1.66244690D+01, BeCl + C 1.67570029D+01, 1.68407505D+01, 13*0.0D+00/ BeCl + DATA TK_BCl/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, BCl + 2 1.053274777146, 1.136699946892, 1.235550132362, 1.348199874975, BCl + 3 1.425000180521, 1.502675070142, 1.652350134694, 1.812350000350, BCl + 4 1.975024905024, 2.103874731944, 2.238849968623, 2.369499968989, BCl + 5 2.502624617630, 2.743250185392, 2.987825127206, 3.404649800584, BCl + 6 3.511225023611, 3.613649995565, 3.761849908582, 3.845125249249, BCl + 7 3.926000027107, 4.012274856542, 4.088524844699, 4.181250094136, BCl + 8 4.225275329563, 4.268825209237, 4.309650330891, 4.350825241396, BCl + 9 4.395075448214, 4.443799884406, 4.501499756302, 4.572600200557, BCl + A 4.645775314042, 4.724775342576, 4.803049892217, 5.001849695284, BCl + B 5.119899906766, 5.244150027467, 5.362575191822, 5.484224789045, BCl + C 5.689524659423, 5.850325311252, 5.943000025784, 6.000000000000, BCl + D 11*0.0D+00/ BCl + DATA K_BCl/ 070820 + 1 6.87619163D-05, 6.04690294D-02, 1.51236963D-01, 3.80716164D-01, BCl + 2 9.41753832D-01, 2.22860631D+00, 3.50314812D+00, 4.68783413D+00, BCl + 3 5.36277551D+00, 5.95533358D+00, 6.89212985D+00, 7.66841254D+00, BCl + 4 8.28995402D+00, 8.69698854D+00, 9.06471965D+00, 9.37732834D+00, BCl + 5 9.66109578D+00, 1.01006766D+01, 1.04624305D+01, 1.09063474D+01, BCl + 6 1.09902093D+01, 1.10596558D+01, 1.11334213D+01, 1.11543829D+01, BCl + 7 1.11576754D+01, 1.11482757D+01, 1.11471206D+01, 1.12038824D+01, BCl + 8 1.12728215D+01, 1.13767621D+01, 1.15102646D+01, 1.16809609D+01, BCl + 9 1.19004014D+01, 1.21730113D+01, 1.25154181D+01, 1.29351583D+01, BCl + A 1.33421232D+01, 1.37431080D+01, 1.41006730D+01, 1.48564877D+01, BCl + B 1.52241023D+01, 1.55630021D+01, 1.58507500D+01, 1.61190436D+01, BCl + C 1.65271367D+01, 1.68203814D+01, 1.69823669D+01, 1.70800614D+01, BCl + D 11*0.0D+00/ BCl + DATA TK_NaCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018874957200, NaCl + 2 1.048250137151, 1.123749983084, 1.212875114372, 1.314925065344, NaCl + 3 1.384825217841, 1.456374952857, 1.593400054895, 1.732400080064, NaCl + 4 1.877575051071, 2.008199850533, 2.138850080997, 2.330274986888, NaCl + 5 2.565424677088, 2.697000127636, 2.832025356554, 3.150449704340, NaCl + 6 3.380275061284, 3.545375007228, 3.627549583482, 3.710624934652, NaCl + 7 3.781825125906, 3.825474898891, 3.868025227748, 3.907350237054, NaCl + 8 3.944874711404, 4.026649976284, 4.067625082418, 4.109524733942, NaCl + 9 4.158675070424, 4.204175063637, 4.278350017637, 4.309525304798, NaCl + A 4.345850130692, 4.380475042522, 4.412300339165, 4.494624945207, NaCl + B 4.552449781284, 4.611324950708, 4.681575039944, 4.754299971189, NaCl + C 4.894550369478, 5.004550007991, 5.115624903012, 5.232300021810, NaCl + D 5.343624970565, 5.540074940239, 5.724975397786, 5.894600361649, NaCl + E 5.958825243777, 6.000000000000, 5*0.0D+00/ NaCl + DATA K_NaCl/ 070820 + 1 -8.40483303D-05, 5.36838778D-02, 1.30203902D-01, 3.27163794D-01, NaCl + 2 8.11370971D-01, 1.92827986D+00, 3.04267889D+00, 4.09732515D+00, NaCl + 3 4.70818209D+00, 5.25563443D+00, 6.12611011D+00, 6.82550260D+00, NaCl + 4 7.41260788D+00, 7.84823743D+00, 8.21579034D+00, 8.65484793D+00, NaCl + 5 9.06826257D+00, 9.25604172D+00, 9.42544439D+00, 9.75092956D+00, NaCl + 6 9.92799039D+00, 1.00262434D+01, 1.00675356D+01, 1.01099141D+01, NaCl + 7 1.01613666D+01, 1.02128116D+01, 1.02884929D+01, 1.03867912D+01, NaCl + 8 1.05063694D+01, 1.08293589D+01, 1.10062540D+01, 1.11884984D+01, NaCl + 9 1.14003846D+01, 1.15956970D+01, 1.19274491D+01, 1.20793209D+01, NaCl + A 1.22700917D+01, 1.24664771D+01, 1.26578088D+01, 1.31772884D+01, NaCl + B 1.35396201D+01, 1.38911060D+01, 1.42799381D+01, 1.46457838D+01, NaCl + C 1.52561667D+01, 1.56645375D+01, 1.60320331D+01, 1.63840679D+01, NaCl + D 1.66962066D+01, 1.72009490D+01, 1.76273030D+01, 1.79821216D+01, NaCl + E 1.81087742D+01, 1.81880332D+01, 5*0.0D+00/ NaCl + DATA TK_MgCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, MgCl + 2 1.048875151088, 1.125375015761, 1.215850160940, 1.319025143411, MgCl + 3 1.390024856306, 1.461725078217, 1.599174872810, 1.741449814572, MgCl + 4 1.893024934777, 2.031550061968, 2.158325147565, 2.384125040656, MgCl + 5 2.545275017481, 2.700824986331, 2.864449865107, 3.227225013159, MgCl + 6 3.466274924985, 3.559300260547, 3.654174875421, 3.740499876291, MgCl + 7 3.825899991017, 3.868375168419, 3.907850209532, 3.988300070337, MgCl + 8 4.033200164634, 4.074749837124, 4.139500235012, 4.190574703293, MgCl + 9 4.240949995082, 4.290574845141, 4.336974712131, 4.371175127628, MgCl + A 4.405049735646, 4.451475119665, 4.501149815543, 4.561250213489, MgCl + B 4.620750035634, 4.695424784119, 4.769925428701, 4.937449995631, MgCl + C 5.045824934675, 5.157425242406, 5.285424936362, 5.407125180608, MgCl + D 5.622300381778, 5.795924914505, 5.923574884752, 5.970050258633, MgCl + E 6.000000000000, 6*0.0D+00/ MgCl + DATA K_MgCl/ 070820 + 1 4.22543826D-05, 5.01037813D-02, 1.22568740D-01, 3.08723173D-01, MgCl + 2 7.65113191D-01, 1.81779367D+00, 2.86925095D+00, 3.86005504D+00, MgCl + 3 4.43675448D+00, 4.94720970D+00, 5.76230621D+00, 6.43258815D+00, MgCl + 4 7.00707025D+00, 7.44099250D+00, 7.78052799D+00, 8.27778687D+00, MgCl + 5 8.56401468D+00, 8.79875887D+00, 9.01167582D+00, 9.38477026D+00, MgCl + 6 9.56554321D+00, 9.62272896D+00, 9.67420131D+00, 9.71785835D+00, MgCl + 7 9.76508908D+00, 9.79442151D+00, 9.82889024D+00, 9.93871710D+00, MgCl + 8 1.00352810D+01, 1.01517805D+01, 1.03798058D+01, 1.05885348D+01, MgCl + 9 1.08127602D+01, 1.10534942D+01, 1.13018522D+01, 1.15008276D+01, MgCl + A 1.17095987D+01, 1.20079919D+01, 1.23314861D+01, 1.27130588D+01, MgCl + B 1.30695991D+01, 1.34807957D+01, 1.38506612D+01, 1.45534866D+01, MgCl + C 1.49310977D+01, 1.52714812D+01, 1.56150498D+01, 1.59067072D+01, MgCl + D 1.63644053D+01, 1.66970940D+01, 1.69273553D+01, 1.70088191D+01, MgCl + E 1.70607322D+01, 6*0.0D+00/ MgCl + DATA TK_AlCl/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021500001100, AlCl + 2 1.054974816581, 1.141099896833, 1.241149777520, 1.354600015798, AlCl + 3 1.451399836671, 1.547825154548, 1.652000129227, 1.750725010442, AlCl + 4 1.830424927058, 1.911374880274, 2.064499671826, 2.232125013284, AlCl + 5 2.370775050521, 2.564349696844, 2.726925049103, 2.984474742328, AlCl + 6 3.298599893000, 3.433750147640, 3.562974911634, 3.750399921654, AlCl + 7 3.809525307154, 3.871325167073, 3.944599760581, 4.011100053915, AlCl + 8 4.059450288036, 4.103399814844, 4.155224777518, 4.202300300192, AlCl + 9 4.285024848820, 4.316399878995, 4.350250331166, 4.395550366058, AlCl + A 4.459525129605, 4.513900110886, 4.585674910404, 4.660324930430, AlCl + B 4.733999820742, 4.805950148794, 4.986624992467, 5.095575173777, AlCl + C 5.217049809589, 5.344475156673, 5.471375023288, 5.628899870683, AlCl + D 5.799850160379, 5.920649975444, 5.969125083157, 6.000000000000, AlCl + E 7*0.0D+00/ AlCl + DATA K_AlCl/ 070820 + 1 2.25148101D-05, 5.94609992D-02, 1.49816891D-01, 3.77078225D-01, AlCl + 2 9.31289563D-01, 2.19195710D+00, 3.40353621D+00, 4.51621880D+00, AlCl + 3 5.29399731D+00, 5.94736674D+00, 6.54919931D+00, 7.04445873D+00, AlCl + 4 7.40305660D+00, 7.73631777D+00, 8.29441472D+00, 8.81040876D+00, AlCl + 5 9.16977788D+00, 9.58296153D+00, 9.86588947D+00, 1.02254776D+01, AlCl + 6 1.05511248D+01, 1.06598838D+01, 1.07479468D+01, 1.08445075D+01, AlCl + 7 1.08655789D+01, 1.08836959D+01, 1.09066155D+01, 1.09419502D+01, AlCl + 8 1.09855415D+01, 1.10424151D+01, 1.11319856D+01, 1.12345171D+01, AlCl + 9 1.14708151D+01, 1.15840706D+01, 1.17231851D+01, 1.19355510D+01, AlCl + A 1.22720962D+01, 1.25714891D+01, 1.29591384D+01, 1.33362744D+01, AlCl + B 1.36765130D+01, 1.39785321D+01, 1.46236126D+01, 1.49500776D+01, AlCl + C 1.52725608D+01, 1.55746132D+01, 1.58475629D+01, 1.61579999D+01, AlCl + D 1.64696606D+01, 1.66786792D+01, 1.67605552D+01, 1.68121931D+01, AlCl + E 7*0.0D+00/ AlCl + DATA TK_SiCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SiCl + 2 1.050400109453, 1.128750086336, 1.228424969548, 1.343025110929, SiCl + 3 1.418800044216, 1.492199819998, 1.574399914523, 1.655975036083, SiCl + 4 1.757400171577, 1.862900113413, 1.969399895841, 2.068924873500, SiCl + 5 2.337524634969, 2.547574686799, 2.719675211875, 2.911550167961, SiCl + 6 3.114199914681, 3.351850079329, 3.458450303912, 3.583775253173, SiCl + 7 3.690349675279, 3.816024797856, 3.892674970532, 3.976500138090, SiCl + 8 4.046999732533, 4.095075239175, 4.141575070842, 4.189124733448, SiCl + 9 4.239124933759, 4.291799640410, 4.338949920260, 4.391400116272, SiCl + A 4.444299800853, 4.494225012943, 4.561025249054, 4.633149822197, SiCl + B 4.708425302212, 4.782350222683, 4.979849560775, 5.103049859669, SiCl + C 5.231349825051, 5.351000211114, 5.475750264166, 5.681300089821, SiCl + D 5.844675201465, 5.940924776467, 6.000000000000, 8*0.0D+00/ SiCl + DATA K_SiCl/ 070820 + 1 -4.71555900D-05, 5.17701051D-02, 1.27834849D-01, 3.21396325D-01, SiCl + 2 7.95768456D-01, 1.87964637D+00, 3.03276658D+00, 4.11211523D+00, SiCl + 3 4.71362407D+00, 5.22998553D+00, 5.74619261D+00, 6.20607595D+00, SiCl + 4 6.71848158D+00, 7.19301646D+00, 7.62008508D+00, 7.97704283D+00, SiCl + 5 8.76112463D+00, 9.22031865D+00, 9.52106589D+00, 9.79743154D+00, SiCl + 6 1.00363603D+01, 1.02633045D+01, 1.03520817D+01, 1.04489926D+01, SiCl + 7 1.05245561D+01, 1.06013014D+01, 1.06387464D+01, 1.06734703D+01, SiCl + 8 1.07091925D+01, 1.07490964D+01, 1.08102963D+01, 1.09041349D+01, SiCl + 9 1.10424885D+01, 1.12355837D+01, 1.14508054D+01, 1.17330701D+01, SiCl + A 1.20495765D+01, 1.23600813D+01, 1.27692810D+01, 1.31837761D+01, SiCl + B 1.35775579D+01, 1.39257318D+01, 1.46970598D+01, 1.50872559D+01, SiCl + C 1.54396539D+01, 1.57305453D+01, 1.60046028D+01, 1.64101038D+01, SiCl + D 1.67047176D+01, 1.68704477D+01, 1.69699525D+01, 8*0.0D+00/ SiCl + DATA TK_PCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, PCl + 2 1.049875173386, 1.127875061570, 1.220099801108, 1.325874841135, PCl + 3 1.397125021793, 1.469199914715, 1.606650046743, 1.751025020066, PCl + 4 1.906549948573, 2.052524771832, 2.192825071457, 2.338374816730, PCl + 5 2.522799981623, 2.686350189093, 2.842149792230, 3.071124930497, PCl + 6 3.298674908861, 3.457175398757, 3.608699875203, 3.706725282099, PCl + 7 3.810650302690, 3.896725161886, 3.985149682329, 4.058775146672, PCl + 8 4.133774977310, 4.184375291079, 4.249825049706, 4.296799759236, PCl + 9 4.344200103863, 4.393950236650, 4.458075372254, 4.509225067265, PCl + A 4.550875052077, 4.592899828643, 4.675825062754, 4.751149813833, PCl + B 4.817950058034, 4.994299992189, 5.107900006195, 5.227325007554, PCl + C 5.350400315657, 5.474275230753, 5.630400039926, 5.803224924588, PCl + D 5.921749786856, 5.969550172553, 6.000000000000, 8*0.0D+00/ PCl + DATA K_PCl/ 070820 + 1 -4.65366663D-05, 5.58952420D-02, 1.37782686D-01, 3.46246389D-01, PCl + 2 8.57092307D-01, 2.03092090D+00, 3.19698512D+00, 4.29465885D+00, PCl + 3 4.91673305D+00, 5.46674304D+00, 6.33701757D+00, 7.05807158D+00, PCl + 4 7.67640607D+00, 8.15034547D+00, 8.53528745D+00, 8.87795325D+00, PCl + 5 9.24455216D+00, 9.51827879D+00, 9.74314436D+00, 1.00209580D+01, PCl + 6 1.02440937D+01, 1.03754968D+01, 1.04935079D+01, 1.05721378D+01, PCl + 7 1.06608078D+01, 1.07389956D+01, 1.08244515D+01, 1.09031310D+01, PCl + 8 1.10021554D+01, 1.10927476D+01, 1.12625252D+01, 1.14367822D+01, PCl + 9 1.16650178D+01, 1.19575606D+01, 1.23889129D+01, 1.27499686D+01, PCl + A 1.30414922D+01, 1.33267166D+01, 1.38515230D+01, 1.42796263D+01, PCl + B 1.46217578D+01, 1.53801066D+01, 1.57799772D+01, 1.61444679D+01, PCl + C 1.64740123D+01, 1.67698119D+01, 1.71047613D+01, 1.74405481D+01, PCl + D 1.76557663D+01, 1.77399028D+01, 1.77928156D+01, 8*0.0D+00/ PCl + DATA TK_KCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, KCl + 2 1.048525143283, 1.124474998434, 1.214325129004, 1.317200107901, KCl + 3 1.388274817070, 1.461025057117, 1.602074943438, 1.743049851304, KCl + 4 1.885225197222, 2.025299677453, 2.157950212232, 2.549450069376, KCl + 5 2.682324915399, 2.821500006948, 2.965175134356, 3.115374862011, KCl + 6 3.316824959762, 3.398149918182, 3.480274595931, 3.566949987101, KCl + 7 3.651800016125, 3.709200165148, 3.774599683367, 3.817925030431, KCl + 8 3.859549738936, 3.900674761580, 3.980599674797, 4.021325252930, KCl + 9 4.063549829095, 4.119724917300, 4.176974866576, 4.228024868576, KCl + A 4.273524876381, 4.308049996905, 4.345475192867, 4.380275076052, KCl + B 4.412425365504, 4.492650279653, 4.552699815349, 4.613824977323, KCl + C 4.684400302000, 4.755550026870, 4.908175140396, 5.006149917743, KCl + D 5.108024985036, 5.227524975533, 5.350425311301, 5.561800115787, KCl + E 5.751124797794, 5.902750123978, 5.962074689484, 6.000000000000, KCl + F 3*0.0D+00/ KCl + DATA K_KCl/ 070820 + 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27477412D-01, KCl + 2 8.11344807D-01, 1.92781468D+00, 3.04302009D+00, 4.09700776D+00, KCl + 3 4.71176274D+00, 5.26166158D+00, 6.14349299D+00, 6.83884206D+00, KCl + 4 7.40253364D+00, 7.85581407D+00, 8.21050805D+00, 8.94842062D+00, KCl + 5 9.12855453D+00, 9.29436429D+00, 9.44596820D+00, 9.58540892D+00, KCl + 6 9.74256392D+00, 9.79614291D+00, 9.84494934D+00, 9.89319243D+00, KCl + 7 9.94490712D+00, 9.99189097D+00, 1.00737032D+01, 1.01544793D+01, KCl + 8 1.02568898D+01, 1.03816505D+01, 1.06730537D+01, 1.08341127D+01, KCl + 9 1.10027283D+01, 1.12243147D+01, 1.14458907D+01, 1.16449270D+01, KCl + A 1.18318478D+01, 1.19854215D+01, 1.21673498D+01, 1.23518155D+01, KCl + B 1.25336170D+01, 1.30126931D+01, 1.33704644D+01, 1.37176258D+01, KCl + C 1.40897662D+01, 1.44329034D+01, 1.50743777D+01, 1.54318792D+01, KCl + D 1.57688966D+01, 1.61272296D+01, 1.64608471D+01, 1.69675281D+01, KCl + E 1.73658815D+01, 1.76574211D+01, 1.77663436D+01, 1.78346947D+01, KCl + F 3*0.0D+00/ KCl + DATA TK_CaCl/ 070820 + 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, CaCl + 2 1.049300160565, 1.126450033566, 1.218075115497, 1.322225206631, CaCl + 3 1.393424944047, 1.466350176941, 1.607000051638, 1.752750071511, CaCl + 4 1.902075123508, 2.026049842865, 2.149074772926, 2.334025199834, CaCl + 5 2.526099849833, 2.668349732042, 2.811375194625, 3.100250336883, CaCl + 6 3.297699702671, 3.390225318131, 3.481599889927, 3.577075260694, CaCl + 7 3.680950136725, 3.756824818067, 3.835924891666, 3.894050262712, CaCl + 8 3.955299996827, 4.033275151906, 4.075049803593, 4.118550114187, CaCl + 9 4.162250323063, 4.203075247271, 4.283625084383, 4.315449671338, CaCl + A 4.350950221881, 4.407300236490, 4.452650316048, 4.499825039180, CaCl + B 4.559500303035, 4.627649624860, 4.693849892916, 4.758950005002, CaCl + C 4.904349840308, 5.026274890464, 5.152900073321, 5.274424723388, CaCl + D 5.399324730325, 5.635500149495, 5.839800094785, 5.938174882939, CaCl + E 6.000000000000, 6*0.0D+00/ CaCl + DATA K_CaCl/ 070820 + 1 6.43902958D-05, 5.02952259D-02, 1.23218950D-01, 3.10036495D-01, CaCl + 2 7.67807370D-01, 1.82288615D+00, 2.87940768D+00, 3.86998212D+00, CaCl + 3 4.44230102D+00, 4.95561181D+00, 5.77775086D+00, 6.45191933D+00, CaCl + 4 7.00773601D+00, 7.39234601D+00, 7.71956749D+00, 8.12712011D+00, CaCl + 5 8.46382288D+00, 8.67103169D+00, 8.85317724D+00, 9.15998138D+00, CaCl + 6 9.32935415D+00, 9.39878960D+00, 9.46286455D+00, 9.53005782D+00, CaCl + 7 9.61791032D+00, 9.70689025D+00, 9.83981191D+00, 9.97512449D+00, CaCl + 8 1.01572972D+01, 1.04346075D+01, 1.05926981D+01, 1.07575132D+01, CaCl + 9 1.09207679D+01, 1.10719499D+01, 1.13830025D+01, 1.15189289D+01, CaCl + A 1.16837724D+01, 1.19740905D+01, 1.22258508D+01, 1.24935445D+01, CaCl + B 1.28261631D+01, 1.31845183D+01, 1.35048287D+01, 1.37926739D+01, CaCl + C 1.43490639D+01, 1.47409422D+01, 1.50939304D+01, 1.53938072D+01, CaCl + D 1.56723299D+01, 1.61418997D+01, 1.65086801D+01, 1.66767040D+01, CaCl + E 1.67801462D+01, 6*0.0D+00/ CaCl + DATA TK_ScCl/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, ScCl + 2 1.054399803243, 1.139724869608, 1.241074775836, 1.354950022862, ScCl + 3 1.438200022114, 1.524650090371, 1.610975157704, 1.704299911060, ScCl + 4 1.780600115691, 1.864024938310, 1.937975020515, 2.016550084248, ScCl + 5 2.170874914817, 2.362625160538, 2.763750078265, 2.959750082422, ScCl + 6 3.140200314614, 3.274274746675, 3.400874815774, 3.502374588193, ScCl + 7 3.672099702422, 3.765050323200, 3.877599595929, 3.968474930007, ScCl + 8 4.064349685539, 4.125249945134, 4.185950268257, 4.270500369611, ScCl + 9 4.301150012840, 4.338749879332, 4.373950166883, 4.409199991012, ScCl + A 4.461324826145, 4.516550080880, 4.588949924774, 4.658975024782, ScCl + B 4.745074894469, 4.834750088866, 5.006424874127, 5.230024550625, ScCl + C 5.362200137633, 5.484499744688, 5.640500266066, 5.809825396558, ScCl + D 5.924300037494, 5.970550172880, 6.000000000000, 8*0.0D+00/ ScCl + DATA K_ScCl/ 070820 + 1 2.49588081D-05, 6.14291072D-02, 1.54562576D-01, 3.88894280D-01, ScCl + 2 9.59591543D-01, 2.26114843D+00, 3.53830630D+00, 4.69644277D+00, ScCl + 3 5.39586379D+00, 6.01664321D+00, 6.54901131D+00, 7.04583768D+00, ScCl + 4 7.40383264D+00, 7.75637688D+00, 8.04178307D+00, 8.32226736D+00, ScCl + 5 8.81580304D+00, 9.33292266D+00, 1.01173370D+01, 1.03934509D+01, ScCl + 6 1.06021985D+01, 1.07331664D+01, 1.08412599D+01, 1.09213666D+01, ScCl + 7 1.10648037D+01, 1.11609009D+01, 1.12956215D+01, 1.14160013D+01, ScCl + 8 1.15551422D+01, 1.16523468D+01, 1.17606396D+01, 1.19512138D+01, ScCl + 9 1.20400325D+01, 1.21684105D+01, 1.23089568D+01, 1.24674937D+01, ScCl + A 1.27251727D+01, 1.30120165D+01, 1.33848461D+01, 1.37263242D+01, ScCl + B 1.41119783D+01, 1.44730959D+01, 1.50633279D+01, 1.56803246D+01, ScCl + C 1.59883377D+01, 1.62470474D+01, 1.65502751D+01, 1.68554461D+01, ScCl + D 1.70518256D+01, 1.71294294D+01, 1.71783969D+01, 8*0.0D+00/ ScCl + DATA TK_MnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, MnCl + 2 1.049925174501, 1.128075067231, 1.220674806990, 1.326274847654, MnCl + 3 1.399425079883, 1.473749870379, 1.616749826301, 1.761499988018, MnCl + 4 1.911499884737, 2.052049844235, 2.182599907407, 2.368700098665, MnCl + 5 2.634600156830, 2.754124933627, 2.870600017087, 3.123725223904, MnCl + 6 3.328275226405, 3.421274877152, 3.513124943993, 3.597199895889, MnCl + 7 3.679125106508, 3.775499729095, 3.872975330036, 3.927649816611, MnCl + 8 3.980299613551, 4.048974967641, 4.126999664670, 4.170549993491, MnCl + 9 4.210324987154, 4.273574867844, 4.313324855333, 4.353299844238, MnCl + A 4.393125060228, 4.452150265439, 4.516450098101, 4.567775059708, MnCl + B 4.620549991222, 4.690974799680, 4.762049874464, 4.927349790917, MnCl + C 5.038075293012, 5.158925016292, 5.276724997810, 5.401749991555, MnCl + D 5.640100335975, 5.843274889112, 5.939499663844, 6.000000000000, MnCl + E 7*0.0D+00/ MnCl + DATA K_MnCl/ 070820 + 1 -3.63577024D-05, 5.33052431D-02, 1.31389380D-01, 3.30600525D-01, MnCl + 2 8.18220872D-01, 1.94034510D+00, 3.05798092D+00, 4.10530987D+00, MnCl + 3 4.71563127D+00, 5.25634291D+00, 6.11598287D+00, 6.80201026D+00, MnCl + 4 7.37275356D+00, 7.81281917D+00, 8.15778404D+00, 8.56303999D+00, MnCl + 5 9.00754351D+00, 9.17129263D+00, 9.31541869D+00, 9.58584127D+00, MnCl + 6 9.76857126D+00, 9.84316346D+00, 9.91352194D+00, 9.97840547D+00, MnCl + 7 1.00487825D+01, 1.01561532D+01, 1.03142806D+01, 1.04313148D+01, MnCl + 8 1.05635748D+01, 1.07608980D+01, 1.10096164D+01, 1.11567118D+01, MnCl + 9 1.12968792D+01, 1.15389356D+01, 1.17102980D+01, 1.19021800D+01, MnCl + A 1.21126779D+01, 1.24499214D+01, 1.28279548D+01, 1.31219901D+01, MnCl + B 1.34093268D+01, 1.37643010D+01, 1.40891518D+01, 1.47308138D+01, MnCl + C 1.50892352D+01, 1.54315110D+01, 1.57274088D+01, 1.60105953D+01, MnCl + D 1.64891409D+01, 1.68557002D+01, 1.70206188D+01, 1.71221585D+01, MnCl + E 7*0.0D+00/ MnCl + DATA TK_FeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, FeCl + 2 1.049650168369, 1.127275047230, 1.219524877914, 1.325174829727, FeCl + 3 1.396675010855, 1.468550023994, 1.606175040101, 1.749499979925, FeCl + 4 1.899900079798, 2.044074886181, 2.201450118543, 2.354649593228, FeCl + 5 2.502799653451, 2.602724917426, 2.697775191388, 2.943249990467, FeCl + 6 3.124600081914, 3.292924635849, 3.547949759842, 3.702650308940, FeCl + 7 3.828350198066, 3.949149956862, 4.140600238688, 4.218274890818, FeCl + 8 4.264950328075, 4.310450330232, 4.351750096984, 4.393150065574, FeCl + 9 4.447900151687, 4.513700067810, 4.575024799954, 4.638149950481, FeCl + A 4.714750109671, 4.792674576740, 4.961974718389, 5.083150354534, FeCl + B 5.214324996173, 5.338274789913, 5.467549759694, 5.676524930504, FeCl + C 5.838874904361, 5.938824775459, 6.000000000000, 12*0.0D+00/ FeCl + DATA K_FeCl/ 070820 + 1 2.09944196D-05, 5.29780104D-02, 1.29656398D-01, 3.26221848D-01, FeCl + 2 8.08161687D-01, 1.91608161D+00, 3.02396991D+00, 4.06708174D+00, FeCl + 3 4.66191687D+00, 5.18529538D+00, 6.01882500D+00, 6.70656671D+00, FeCl + 4 7.28606158D+00, 7.74370466D+00, 8.16529413D+00, 8.52009761D+00, FeCl + 5 8.82702455D+00, 9.01890870D+00, 9.19091268D+00, 9.57816702D+00, FeCl + 6 9.79798028D+00, 9.95220072D+00, 1.01458537D+01, 1.02823598D+01, FeCl + 7 1.04304160D+01, 1.06252018D+01, 1.10757416D+01, 1.13165051D+01, FeCl + 8 1.14854577D+01, 1.16755675D+01, 1.18741004D+01, 1.20973771D+01, FeCl + 9 1.24199159D+01, 1.28231615D+01, 1.31911365D+01, 1.35485531D+01, FeCl + A 1.39464324D+01, 1.43106910D+01, 1.49794741D+01, 1.53759283D+01, FeCl + B 1.57476169D+01, 1.60571708D+01, 1.63476756D+01, 1.67677583D+01, FeCl + C 1.70651731D+01, 1.72395553D+01, 1.73437396D+01, 12*0.0D+00/ FeCl + DATA TK_CuCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, CuCl + 2 1.051374946821, 1.131825156753, 1.227024934588, 1.335075051131, CuCl + 3 1.410224855127, 1.486600179085, 1.634125217457, 1.786724879049, CuCl + 4 1.942000109497, 2.067550116861, 2.184950388438, 2.536900262361, CuCl + 5 2.692275068895, 2.866625109310, 3.103999698371, 3.325024799677, CuCl + 6 3.475925229004, 3.585949884172, 3.679125106508, 3.798549881726, CuCl + 7 3.872475404981, 3.947250154547, 4.003399761716, 4.064974573387, CuCl + 8 4.119674925678, 4.198400080090, 4.265775214766, 4.304475193650, CuCl + 9 4.344050072408, 4.393525145766, 4.453975095417, 4.506824813986, CuCl + A 4.581550251780, 4.660324930430, 4.736199907715, 4.812125067166, CuCl + B 4.995925074096, 5.108324934254, 5.223900139204, 5.356624880336, CuCl + C 5.476550127974, 5.634725176108, 5.806775012678, 5.923124789947, CuCl + D 5.970075254345, 6.000000000000, 9*0.0D+00/ CuCl + DATA K_CuCl/ 070820 + 1 -4.73174541D-05, 5.75705347D-02, 1.42150678D-01, 3.58260329D-01, CuCl + 2 8.86512074D-01, 2.09723472D+00, 3.29436386D+00, 4.40396022D+00, CuCl + 3 5.04966493D+00, 5.61920326D+00, 6.52199520D+00, 7.25000615D+00, CuCl + 4 7.83879247D+00, 8.23299469D+00, 8.54971943D+00, 9.26860265D+00, CuCl + 5 9.50507685D+00, 9.73142289D+00, 9.98738936D+00, 1.01797075D+01, CuCl + 6 1.02928055D+01, 1.03733165D+01, 1.04421060D+01, 1.05217413D+01, CuCl + 7 1.05588684D+01, 1.05880697D+01, 1.06119652D+01, 1.06527524D+01, CuCl + 8 1.07134781D+01, 1.08595659D+01, 1.10531656D+01, 1.11984960D+01, CuCl + 9 1.13752674D+01, 1.16338982D+01, 1.19905511D+01, 1.23178273D+01, CuCl + A 1.27739708D+01, 1.32238278D+01, 1.36187312D+01, 1.39761589D+01, CuCl + B 1.47050614D+01, 1.50738644D+01, 1.54066779D+01, 1.57438092D+01, CuCl + C 1.60168008D+01, 1.63431569D+01, 1.66672570D+01, 1.68735761D+01, CuCl + D 1.69545845D+01, 1.70056382D+01, 9*0.0D+00/ CuCl + DATA TK_ZnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnCl + 2 1.049375162237, 1.126725038121, 1.218050119593, 1.322050203169, ZnCl + 3 1.394474961443, 1.468849973558, 1.611150160860, 1.754025092540, ZnCl + 4 1.904525205831, 2.050125176731, 2.184475291208, 2.342824794482, ZnCl + 5 2.647749986732, 2.785424938218, 2.923874951086, 3.307849951392, ZnCl + 6 3.538600187824, 3.647025097259, 3.752949673628, 3.841549883505, ZnCl + 7 3.928274951377, 3.968149857370, 4.006474861278, 4.080124961995, ZnCl + 8 4.122575394052, 4.165074950894, 4.238300066581, 4.313774779475, ZnCl + 9 4.352100042342, 4.388725075513, 4.440999782678, 4.485399749993, ZnCl + A 4.550375138043, 4.615949975758, 4.696600028340, 4.777250087186, ZnCl + B 4.960000046736, 5.076475122594, 5.200774982082, 5.328325205941, ZnCl + C 5.466699882686, 5.616300054026, 5.795524982193, 5.919024872035, ZnCl + D 5.968449941174, 6.000000000000, 9*0.0D+00/ ZnCl + DATA K_ZnCl/ 070820 + 1 -1.36661088D-05, 5.20155666D-02, 1.26937319D-01, 3.18864676D-01, ZnCl + 2 7.89858434D-01, 1.87578076D+00, 2.95627460D+00, 3.97081984D+00, ZnCl + 3 4.56683943D+00, 5.10110702D+00, 5.94680651D+00, 6.61825489D+00, ZnCl + 4 7.18730596D+00, 7.63946896D+00, 7.99048732D+00, 8.33715146D+00, ZnCl + 5 8.84825581D+00, 9.03194894D+00, 9.19593960D+00, 9.56243727D+00, ZnCl + 6 9.72990826D+00, 9.79596030D+00, 9.85219031D+00, 9.89393979D+00, ZnCl + 7 9.93528651D+00, 9.95822218D+00, 9.98628636D+00, 1.00737683D+01, ZnCl + 8 1.01571178D+01, 1.02724159D+01, 1.05477542D+01, 1.09231918D+01, ZnCl + 9 1.11465497D+01, 1.13776098D+01, 1.17274300D+01, 1.20312953D+01, ZnCl + A 1.24669912D+01, 1.28804937D+01, 1.33435865D+01, 1.37568086D+01, ZnCl + B 1.45363883D+01, 1.49439741D+01, 1.53217484D+01, 1.56619796D+01, ZnCl + C 1.59899083D+01, 1.63086781D+01, 1.66557274D+01, 1.68790799D+01, ZnCl + D 1.69657087D+01, 1.70203023D+01, 9*0.0D+00/ ZnCl + DATA TK_GaCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, GaCl + 2 1.051674896780, 1.132600172308, 1.229074988545, 1.338100105229, GaCl + 3 1.414424939103, 1.492549826504, 1.565900062332, 1.643774960375, GaCl + 4 1.796275102020, 1.944050146478, 2.086474791338, 2.248775201547, GaCl + 5 2.360499752612, 2.467099783541, 2.619999874177, 2.789225104169, GaCl + 6 2.906875126050, 3.033200152073, 3.193324974592, 3.342124801708, GaCl + 7 3.557774945333, 3.759150049270, 3.820549802429, 3.883975014969, GaCl + 8 3.951575146818, 4.010250196696, 4.050250146994, 4.090425090440, GaCl + 9 4.144875427895, 4.201325090231, 4.245500015231, 4.284624909220, GaCl + A 4.315974786096, 4.347899939213, 4.396525197422, 4.459475137972, GaCl + B 4.514600261654, 4.587599643706, 4.661575184476, 4.734899659252, GaCl + C 4.807274920605, 4.989349882234, 5.101800068409, 5.215650037122, GaCl + D 5.348600089543, 5.466424928417, 5.625674880915, 5.802474772604, GaCl + E 5.921524825431, 5.969475156777, 6.000000000000, 4*0.0D+00/ GaCl + DATA K_GaCl/ 070820 + 1 -6.80927646D-05, 5.71905418D-02, 1.42133509D-01, 3.58176934D-01, GaCl + 2 8.85860035D-01, 2.09495141D+00, 3.29746327D+00, 4.40508554D+00, GaCl + 3 5.05277379D+00, 5.62685175D+00, 6.09713345D+00, 6.53534826D+00, GaCl + 4 7.24857958D+00, 7.80137951D+00, 8.23922904D+00, 8.65030901D+00, GaCl + 5 8.89065934D+00, 9.09731029D+00, 9.37241832D+00, 9.66295941D+00, GaCl + 6 9.85501066D+00, 1.00463346D+01, 1.02604021D+01, 1.04286659D+01, GaCl + 7 1.06217254D+01, 1.07460040D+01, 1.07714381D+01, 1.07928504D+01, GaCl + 8 1.08167683D+01, 1.08493554D+01, 1.08843597D+01, 1.09335151D+01, GaCl + 9 1.10247130D+01, 1.11490984D+01, 1.12687453D+01, 1.13941391D+01, GaCl + A 1.15101699D+01, 1.16438235D+01, 1.18760595D+01, 1.22136894D+01, GaCl + B 1.25227020D+01, 1.29239707D+01, 1.33046151D+01, 1.36503107D+01, GaCl + C 1.39610585D+01, 1.46271622D+01, 1.49721984D+01, 1.52823614D+01, GaCl + D 1.56057473D+01, 1.58654263D+01, 1.61865555D+01, 1.65142351D+01, GaCl + E 1.67227414D+01, 1.68046045D+01, 1.68561736D+01, 4*0.0D+00/ GaCl + DATA TK_GeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019374964901, GeCl + 2 1.049525165582, 1.127000042675, 1.219424894299, 1.324399919322, GeCl + 3 1.394124955644, 1.465550160536, 1.604024996543, 1.754850106148, GeCl + 4 1.896400007851, 2.229349650070, 2.342299760772, 2.464049947481, GeCl + 5 2.645275419294, 2.901875025493, 3.086499795627, 3.285875039251, GeCl + 6 3.395175430324, 3.514375200246, 3.633599926062, 3.760300173002, GeCl + 7 3.843950040674, 3.929850290988, 4.009725178916, 4.087949719828, GeCl + 8 4.131174929474, 4.174650119417, 4.234424755172, 4.282850220135, GeCl + 9 4.323175100968, 4.359974656680, 4.396425214718, 4.440849750782, GeCl + A 4.491750142602, 4.560175383414, 4.630175100476, 4.704150069073, GeCl + B 4.777625120502, 4.954450027612, 5.090500070392, 5.233324929249, GeCl + C 5.371425190196, 5.507149757999, 5.705975131676, 5.873325265294, GeCl + D 5.951275080567, 6.000000000000, 9*0.0D+00/ GeCl + DATA K_GeCl/ 070820 + 1 -5.71646058D-05, 5.16438731D-02, 1.26093407D-01, 3.17616530D-01, GeCl + 2 7.87120711D-01, 1.86760260D+00, 2.95273982D+00, 3.96715328D+00, GeCl + 3 4.53659714D+00, 5.04852478D+00, 5.87446394D+00, 6.58368322D+00, GeCl + 4 7.11934853D+00, 8.06575766D+00, 8.32834733D+00, 8.59719593D+00, GeCl + 5 8.97877435D+00, 9.46643218D+00, 9.76106982D+00, 1.00226878D+01, GeCl + 6 1.01458489D+01, 1.02684310D+01, 1.03814269D+01, 1.04912375D+01, GeCl + 7 1.05571821D+01, 1.06213935D+01, 1.06886280D+01, 1.07884864D+01, GeCl + 8 1.08723057D+01, 1.09840464D+01, 1.11859811D+01, 1.13909016D+01, GeCl + 9 1.15900657D+01, 1.17936610D+01, 1.20128420D+01, 1.22958198D+01, GeCl + A 1.26276827D+01, 1.30629890D+01, 1.34771082D+01, 1.38726661D+01, GeCl + B 1.42232279D+01, 1.49188250D+01, 1.53434205D+01, 1.57161097D+01, GeCl + C 1.60264825D+01, 1.62988358D+01, 1.66604585D+01, 1.69436710D+01, GeCl + D 1.70713430D+01, 1.71501191D+01, 9*0.0D+00/ GeCl + DATA TK_AsCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AsCl + 2 1.051574913460, 1.132300165872, 1.227949955666, 1.336975078923, AsCl + 3 1.412374900117, 1.489199916237, 1.561099972431, 1.635825103732, AsCl + 4 1.783899814216, 1.941300084937, 2.092199789050, 2.236700017617, AsCl + 5 2.517975038037, 2.664600028626, 2.808125021367, 2.941975002396, AsCl + 6 3.273599860404, 3.440874776824, 3.619874918851, 3.738574997470, AsCl + 7 3.875949831030, 3.991900187161, 4.052099828357, 4.112950126980, AsCl + 8 4.188624818626, 4.272575038597, 4.302124845409, 4.332925401985, AsCl + 9 4.371350165684, 4.408850050718, 4.454649983019, 4.507624731789, AsCl + A 4.580099951718, 4.655699877589, 4.733874843171, 4.811475173099, AsCl + B 4.999575069925, 5.105674680822, 5.223650085553, 5.345925118257, AsCl + C 5.478399808439, 5.624875017857, 5.797449656445, 5.919925070355, AsCl + D 5.968800014795, 6.000000000000, 9*0.0D+00/ AsCl + DATA K_AsCl/ 070820 + 1 2.84040361D-05, 5.96023105D-02, 1.47514521D-01, 3.71833532D-01, AsCl + 2 9.19923030D-01, 2.17439511D+00, 3.41464242D+00, 4.56646930D+00, AsCl + 3 5.23154577D+00, 5.81880445D+00, 6.29883647D+00, 6.73767716D+00, AsCl + 4 7.46258174D+00, 8.07461655D+00, 8.55146685D+00, 8.93190403D+00, AsCl + 5 9.50820988D+00, 9.74364086D+00, 9.94347212D+00, 1.01078521D+01, AsCl + 6 1.04401364D+01, 1.05767453D+01, 1.07190740D+01, 1.08228212D+01, AsCl + 7 1.09568730D+01, 1.10810740D+01, 1.11511460D+01, 1.12300252D+01, AsCl + 8 1.13520934D+01, 1.15540251D+01, 1.16519975D+01, 1.17726106D+01, AsCl + 9 1.19500260D+01, 1.21488630D+01, 1.24164729D+01, 1.27426371D+01, AsCl + A 1.31873361D+01, 1.36242386D+01, 1.40354299D+01, 1.44015970D+01, AsCl + B 1.51385989D+01, 1.54799569D+01, 1.58130769D+01, 1.61187576D+01, AsCl + C 1.64159093D+01, 1.67143272D+01, 1.70373057D+01, 1.72532300D+01, AsCl + D 1.73370538D+01, 1.73899682D+01, 9*0.0D+00/ AsCl + DATA TK_SeCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SeCl + 2 1.050375113623, 1.129175098365, 1.222449825147, 1.329149912035, SeCl + 3 1.401075115939, 1.473774870849, 1.611925174837, 1.755375118459, SeCl + 4 1.912974928963, 2.068025032791, 2.214174973439, 2.621875280083, SeCl + 5 2.813499846602, 2.990874956850, 3.134025028971, 3.376024838335, SeCl + 6 3.636150019897, 3.844150084420, 3.931000143901, 4.016450107734, SeCl + 7 4.088949936995, 4.161725211721, 4.268375117351, 4.311775113173, SeCl + 8 4.357199999206, 4.401449932371, 4.446349972554, 4.480974764100, SeCl + 9 4.516000175596, 4.558325049137, 4.598750118289, 4.679300156028, SeCl + A 4.751949682748, 4.823675030640, 5.002899670128, 5.112200125657, SeCl + B 5.231274809518, 5.353899716651, 5.477749922411, 5.633724953998, SeCl + C 5.803249929975, 5.921949752567, 5.969600183070, 6.000000000000, SeCl + D 11*0.0D+00/ SeCl + DATA K_SeCl/ 070820 + 1 4.18005936D-05, 5.51355461D-02, 1.36005779D-01, 3.41772615D-01, SeCl + 2 8.45505598D-01, 2.00245336D+00, 3.15150222D+00, 4.22908438D+00, SeCl + 3 4.83981223D+00, 5.37917064D+00, 6.22981965D+00, 6.92826308D+00, SeCl + 4 7.54042482D+00, 8.03062351D+00, 8.41964559D+00, 9.24529589D+00, SeCl + 5 9.53980546D+00, 9.78148981D+00, 9.96272435D+00, 1.02452104D+01, SeCl + 6 1.05171906D+01, 1.07190976D+01, 1.08003254D+01, 1.08799544D+01, SeCl + 7 1.09521916D+01, 1.10423754D+01, 1.12695079D+01, 1.14209376D+01, SeCl + 8 1.16258377D+01, 1.18676500D+01, 1.21440110D+01, 1.23690496D+01, SeCl + 9 1.26001708D+01, 1.28770792D+01, 1.31340295D+01, 1.36134301D+01, SeCl + A 1.40039048D+01, 1.43513303D+01, 1.50782992D+01, 1.54432500D+01, SeCl + B 1.57906042D+01, 1.61062225D+01, 1.63921581D+01, 1.67176916D+01, SeCl + C 1.70404511D+01, 1.72527878D+01, 1.73355977D+01, 1.73878048D+01, SeCl + D 11*0.0D+00/ SeCl + DATA TK_BrCl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, BrCl + 2 1.051000009372, 1.130925139474, 1.225049901631, 1.332774991885, BrCl + 3 1.409899847572, 1.488575020783, 1.562325010785, 1.638774842612, BrCl + 4 1.784574827499, 1.945825185050, 2.042399563740, 2.133099824816, BrCl + 5 2.341624879173, 2.590450084319, 2.793699792276, 3.212324654799, BrCl + 6 3.348200012946, 3.413950143205, 3.480399623666, 3.594075072274, BrCl + 7 3.676224974987, 3.764525230086, 3.855049565085, 3.922974760754, BrCl + 8 4.000524909985, 4.068599930584, 4.140075329066, 4.177949873544, BrCl + 9 4.214225002309, 4.250724888963, 4.290224903635, 4.327500336488, BrCl + A 4.363999927958, 4.403175046308, 4.441999995323, 4.475125348971, BrCl + B 4.508449904769, 4.547599697065, 4.584475107388, 4.658550091291, BrCl + C 4.737425179672, 4.816599938559, 5.011974896942, 5.122000323934, BrCl + D 5.234349762784, 5.366125006855, 5.486249929883, 5.639950342357, BrCl + E 5.803049886877, 5.922024739709, 5.969625188329, 6.000000000000, BrCl + F 3*0.0D+00/ BrCl + DATA K_BrCl/ 070820 + 1 -1.12313692D-05, 5.92337059D-02, 1.46428647D-01, 3.68594938D-01, BrCl + 2 9.12294322D-01, 2.15968698D+00, 3.38817613D+00, 4.53672451D+00, BrCl + 3 5.22284928D+00, 5.82723781D+00, 6.32034217D+00, 6.76856339D+00, BrCl + 4 7.48142242D+00, 8.10714673D+00, 8.42129321D+00, 8.68352892D+00, BrCl + 5 9.18756309D+00, 9.64711231D+00, 9.94200639D+00, 1.04066822D+01, BrCl + 6 1.05303357D+01, 1.05859878D+01, 1.06379501D+01, 1.07074872D+01, BrCl + 7 1.07306398D+01, 1.07216568D+01, 1.06817664D+01, 1.06419999D+01, BrCl + 8 1.05981744D+01, 1.05699046D+01, 1.05629240D+01, 1.05766840D+01, BrCl + 9 1.06086379D+01, 1.06670794D+01, 1.07694326D+01, 1.09099754D+01, BrCl + A 1.10901123D+01, 1.13245486D+01, 1.15876702D+01, 1.18265989D+01, BrCl + B 1.20726263D+01, 1.23612634D+01, 1.26273210D+01, 1.31326046D+01, BrCl + C 1.36191488D+01, 1.40536012D+01, 1.49269777D+01, 1.53207663D+01, BrCl + D 1.56690192D+01, 1.60245421D+01, 1.63112208D+01, 1.66403305D+01, BrCl + E 1.69568646D+01, 1.71728137D+01, 1.72565127D+01, 1.73092350D+01, BrCl + F 3*0.0D+00/ BrCl + DATA TK_RbCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, RbCl + 2 1.048675146628, 1.124925007962, 1.215150140249, 1.318225127657, RbCl + 3 1.389924853900, 1.463250115882, 1.605925036605, 1.748324962871, RbCl + 4 1.890549876318, 2.049875170666, 2.231574892681, 2.439249703159, RbCl + 5 2.624525078303, 2.747950346185, 2.872200348090, 3.120925075264, RbCl + 6 3.329000095428, 3.410324900424, 3.494899912209, 3.574724847413, RbCl + 7 3.646100255488, 3.698500072752, 3.751249782406, 3.807124943448, RbCl + 8 3.847424861172, 3.884400108425, 3.943075033292, 3.988924962425, RbCl + 9 4.035399942679, 4.080925127517, 4.138049924812, 4.193774898392, RbCl + A 4.271375230395, 4.304375172757, 4.342199793906, 4.376074814499, RbCl + B 4.410324923022, 4.452100254641, 4.498975179985, 4.557149931781, RbCl + C 4.615849954524, 4.689299709794, 4.764050133179, 4.914300078601, RbCl + D 5.023724829865, 5.137674832232, 5.272425036977, 5.400074633457, RbCl + E 5.619025053940, 5.788500203039, 5.921349855433, 5.969150088415, RbCl + F 6.000000000000, 2*0.0D+00/ RbCl + DATA K_RbCl/ 070820 + 1 1.08018465D-04, 5.37790178D-02, 1.31030145D-01, 3.29735324D-01, RbCl + 2 8.16884437D-01, 1.94105529D+00, 3.06336782D+00, 4.12104075D+00, RbCl + 3 4.74164461D+00, 5.29564998D+00, 6.18549470D+00, 6.88378329D+00, RbCl + 4 7.44137597D+00, 7.93936705D+00, 8.38007409D+00, 8.75927474D+00, RbCl + 5 9.02104116D+00, 9.16926485D+00, 9.30311027D+00, 9.53168680D+00, RbCl + 6 9.68247263D+00, 9.73045130D+00, 9.77427626D+00, 9.81298445D+00, RbCl + 7 9.85233471D+00, 9.89208604D+00, 9.95168816D+00, 1.00486539D+01, RbCl + 8 1.01451466D+01, 1.02529061D+01, 1.04532797D+01, 1.06247739D+01, RbCl + 9 1.08033319D+01, 1.09778842D+01, 1.11934399D+01, 1.14021527D+01, RbCl + A 1.17084899D+01, 1.18532958D+01, 1.20354103D+01, 1.22141757D+01, RbCl + B 1.24082535D+01, 1.26575501D+01, 1.29440615D+01, 1.32953489D+01, RbCl + C 1.36338621D+01, 1.40268638D+01, 1.43900075D+01, 1.50172544D+01, RbCl + D 1.54019539D+01, 1.57519010D+01, 1.61138442D+01, 1.64173490D+01, RbCl + E 1.68755444D+01, 1.71936116D+01, 1.74280947D+01, 1.75100423D+01, RbCl + F 1.75623546D+01, 2*0.0D+00/ RbCl + DATA TK_SrCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, SrCl + 2 1.049675168927, 1.127425049714, 1.219474886106, 1.324299934730, SrCl + 3 1.396950017539, 1.470774800886, 1.614124928820, 1.759400223562, SrCl + 4 1.908274796066, 2.026474936599, 2.141350115324, 2.328975094477, SrCl + 5 2.548174809224, 2.671049901074, 2.797149716392, 3.079300059681, SrCl + 6 3.268275088608, 3.355324601850, 3.441399891659, 3.516925016791, SrCl + 7 3.588724885942, 3.696575047759, 3.809875380662, 3.880849973472, SrCl + 8 3.943000046704, 4.027475147521, 4.104499631908, 4.156525058675, SrCl + 9 4.207525455577, 4.274099778198, 4.304550209320, 4.336549783855, SrCl + A 4.373325274159, 4.408425123217, 4.454525003833, 4.506399882242, SrCl + B 4.568324967465, 4.628374781312, 4.698450066911, 4.771250236145, SrCl + C 4.917049632871, 5.023974789853, 5.143325113419, 5.268525142574, SrCl + D 5.398799818137, 5.614199910095, 5.784474936415, 5.919850053829, SrCl + E 5.968574967468, 6.000000000000, 5*0.0D+00/ SrCl + DATA K_SrCl/ 070820 + 1 8.33796448D-05, 5.04037881D-02, 1.23267481D-01, 3.10461058D-01, SrCl + 2 7.68545654D-01, 1.82385310D+00, 2.87640950D+00, 3.86430211D+00, SrCl + 3 4.44198997D+00, 4.95512127D+00, 5.78066510D+00, 6.44220999D+00, SrCl + 4 6.98792818D+00, 7.34877108D+00, 7.64941120D+00, 8.05214142D+00, SrCl + 5 8.41517742D+00, 8.58315468D+00, 8.73711375D+00, 9.03066323D+00, SrCl + 6 9.19388826D+00, 9.26123833D+00, 9.32441133D+00, 9.37984049D+00, SrCl + 7 9.43765720D+00, 9.55155281D+00, 9.73645454D+00, 9.89864523D+00, SrCl + 8 1.00710442D+01, 1.03378233D+01, 1.05921028D+01, 1.07622689D+01, SrCl + 9 1.09292093D+01, 1.11604808D+01, 1.12779099D+01, 1.14127683D+01, SrCl + A 1.15835069D+01, 1.17607148D+01, 1.20080373D+01, 1.22938583D+01, SrCl + B 1.26288761D+01, 1.29365310D+01, 1.32684580D+01, 1.35819283D+01, SrCl + C 1.41245125D+01, 1.44634202D+01, 1.47965038D+01, 1.51064506D+01, SrCl + D 1.53966583D+01, 1.58257563D+01, 1.61347200D+01, 1.63676592D+01, SrCl + E 1.64494156D+01, 1.65016498D+01, 5*0.0D+00/ SrCl + DATA TK_YCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, YCl + 2 1.051799875930, 1.132850178798, 1.229775009003, 1.339125137049, YCl + 3 1.413499921626, 1.488974953873, 1.635025238147, 1.789474957092, YCl + 4 1.938150022141, 2.093024851994, 2.270900301569, 2.405199763952, YCl + 5 2.534849877042, 2.691474898572, 2.855449631966, 2.994399995189, YCl + 6 3.135175200759, 3.266625067558, 3.393675173290, 3.485424744911, YCl + 7 3.574924813130, 3.653474998315, 3.751074811075, 3.863150090184, YCl + 8 3.972474848136, 4.054250143566, 4.140875191347, 4.198675032791, YCl + 9 4.274424722704, 4.303274942934, 4.334250174310, 4.371825268978, YCl + A 4.408025191451, 4.457350435852, 4.512249851392, 4.584575090123, YCl + B 4.655874914341, 4.740549888401, 4.828150226511, 4.994225004634, YCl + C 5.106424842362, 5.221425027518, 5.355449629545, 5.477175021575, YCl + D 5.634550137239, 5.801924866044, 5.921499829717, 5.969450151519, YCl + E 6.000000000000, 6*0.0D+00/ YCl + DATA K_YCl/ 070820 + 1 -1.15252832D-04, 5.93508594D-02, 1.46875036D-01, 3.69919302D-01, YCl + 2 9.14765883D-01, 2.16144369D+00, 3.40369775D+00, 4.54415715D+00, YCl + 3 5.19246225D+00, 5.76405856D+00, 6.67281836D+00, 7.42072661D+00, YCl + 4 7.99346739D+00, 8.47983647D+00, 8.93916131D+00, 9.23781758D+00, YCl + 5 9.49997741D+00, 9.78975557D+00, 1.00617287D+01, 1.02649602D+01, YCl + 6 1.04446537D+01, 1.05897797D+01, 1.07128760D+01, 1.07966111D+01, YCl + 7 1.08820466D+01, 1.09675066D+01, 1.10942119D+01, 1.12643514D+01, YCl + 8 1.14426997D+01, 1.15806230D+01, 1.17354731D+01, 1.18511775D+01, YCl + 9 1.20388972D+01, 1.21281916D+01, 1.22382331D+01, 1.23923320D+01, YCl + A 1.25601973D+01, 1.28109530D+01, 1.31039767D+01, 1.34870319D+01, YCl + B 1.38439859D+01, 1.42320939D+01, 1.45921494D+01, 1.51737082D+01, YCl + C 1.55062813D+01, 1.58086586D+01, 1.61232952D+01, 1.63824538D+01, YCl + D 1.66901860D+01, 1.69935062D+01, 1.71995299D+01, 1.72802337D+01, YCl + E 1.73311630D+01, 6*0.0D+00/ YCl + DATA TK_AgCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, AgCl + 2 1.050500092773, 1.129650111809, 1.223224847448, 1.329474920784, AgCl + 3 1.404250180713, 1.480825038488, 1.552574785270, 1.628975093379, AgCl + 4 1.777725154515, 1.928049788351, 2.075674961120, 2.220800116912, AgCl + 5 2.485299734355, 2.644700403410, 2.796324848952, 2.942150038901, AgCl + 6 3.310250370767, 3.493275187437, 3.625274935510, 3.738425021967, AgCl + 7 3.815399669325, 3.900174656447, 3.974575295129, 4.068224988982, AgCl + 8 4.132174760220, 4.182224931163, 4.229399629703, 4.278624971102, AgCl + 9 4.330099946700, 4.366425075427, 4.402675134470, 4.448700018138, AgCl + A 4.499925022615, 4.569374791365, 4.641025165138, 4.717049798348, AgCl + B 4.792699582230, 4.968224894822, 5.099500265135, 5.233124961730, AgCl + C 5.358649873026, 5.487950117935, 5.688449843104, 5.843049838912, AgCl + D 5.940549697291, 6.000000000000, 9*0.0D+00/ AgCl + DATA K_AgCl/ 070820 + 1 5.35767651D-05, 5.63897086D-02, 1.39082187D-01, 3.50345291D-01, AgCl + 2 8.66525894D-01, 2.05360026D+00, 3.22981091D+00, 4.32415066D+00, AgCl + 3 4.96984768D+00, 5.54373668D+00, 6.01388462D+00, 6.45401470D+00, AgCl + 4 7.16784881D+00, 7.74365985D+00, 8.20419944D+00, 8.57744797D+00, AgCl + 5 9.10001576D+00, 9.34298067D+00, 9.54046314D+00, 9.70677486D+00, AgCl + 6 1.00416161D+01, 1.01667347D+01, 1.02389578D+01, 1.02869934D+01, AgCl + 7 1.03131572D+01, 1.03415659D+01, 1.03785067D+01, 1.04761784D+01, AgCl + 8 1.06005004D+01, 1.07373175D+01, 1.08982581D+01, 1.11001550D+01, AgCl + 9 1.13513450D+01, 1.15535608D+01, 1.17730593D+01, 1.20689925D+01, AgCl + A 1.24069333D+01, 1.28557010D+01, 1.32888343D+01, 1.37070516D+01, AgCl + B 1.40809554D+01, 1.48073549D+01, 1.52484435D+01, 1.56316527D+01, AgCl + C 1.59465697D+01, 1.62371788D+01, 1.66401715D+01, 1.69238665D+01, AgCl + D 1.70943686D+01, 1.71958433D+01, 9*0.0D+00/ AgCl + DATA TK_CdCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, CdCl + 2 1.049375162237, 1.126725038121, 1.218000127785, 1.321925200696, CdCl + 3 1.394824967241, 1.469849805436, 1.614599853876, 1.758400197582, CdCl + 4 1.904775214940, 2.039475057662, 2.176149992605, 2.355049544646, CdCl + 5 2.625074986995, 2.776499933167, 2.922474664455, 3.297874739679, CdCl + 6 3.455049942903, 3.594275114371, 3.736875044007, 3.823750007403, CdCl + 7 3.911525179483, 3.990974987387, 4.063649811150, 4.107725024357, CdCl + 8 4.151349904367, 4.232124999453, 4.315449671338, 4.354324670430, CdCl + 9 4.390950193876, 4.444349792498, 4.490399850189, 4.556325075359, CdCl + A 4.624200122412, 4.698375078634, 4.771025273620, 4.954300051168, CdCl + B 5.086824722987, 5.218699996268, 5.344675200463, 5.473550069660, CdCl + C 5.677749817985, 5.837299653638, 5.938324858136, 6.000000000000, CdCl + D 11*0.0D+00/ CdCl + DATA K_CdCl/ 070820 + 1 -3.58863599D-05, 5.16239118D-02, 1.26014102D-01, 3.16582059D-01, CdCl + 2 7.84254768D-01, 1.86261448D+00, 2.93521609D+00, 3.94250874D+00, CdCl + 3 4.53849364D+00, 5.07345657D+00, 5.92553521D+00, 6.59359214D+00, CdCl + 4 7.14188778D+00, 7.55877866D+00, 7.91363643D+00, 8.29295588D+00, CdCl + 5 8.72859040D+00, 8.92478143D+00, 9.09167359D+00, 9.44126341D+00, CdCl + 6 9.55846673D+00, 9.64962042D+00, 9.73100743D+00, 9.77646542D+00, CdCl + 7 9.82552876D+00, 9.88595068D+00, 9.97743573D+00, 1.00628060D+01, CdCl + 8 1.01764752D+01, 1.04683278D+01, 1.08753811D+01, 1.11010510D+01, CdCl + 9 1.13316844D+01, 1.16887173D+01, 1.20033187D+01, 1.24431015D+01, CdCl + A 1.28665838D+01, 1.32875835D+01, 1.36579847D+01, 1.44352039D+01, CdCl + B 1.48884697D+01, 1.52741829D+01, 1.55971254D+01, 1.58930585D+01, CdCl + C 1.63112115D+01, 1.66080119D+01, 1.67864663D+01, 1.68925969D+01, CdCl + D 11*0.0D+00/ CdCl + DATA TK_InCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, InCl + 2 1.051849867590, 1.133100185287, 1.230050016983, 1.339600151795, InCl + 3 1.418050021647, 1.498049946363, 1.573974980463, 1.652500137037, InCl + 4 1.800975020724, 1.950574813628, 2.076400110866, 2.194649769702, InCl + 5 2.539050122511, 2.860774807796, 2.979924553952, 3.099250222313, InCl + 6 3.307874956715, 3.421449847536, 3.564149711169, 3.668649788303, InCl + 7 3.786175099116, 3.835524958138, 3.885325183258, 3.998975172141, InCl + 8 4.039175106907, 4.082325417181, 4.136699945258, 4.195524814990, InCl + 9 4.282600263926, 4.314149716261, 4.349075180358, 4.394850429110, InCl + A 4.461949720498, 4.518675179855, 4.592599766794, 4.667974643234, InCl + B 4.736474968766, 4.802049848224, 4.988025097129, 5.089099960164, InCl + C 5.191274856287, 5.424975188929, 5.596724984690, 5.791624691145, InCl + D 5.917224581953, 5.967724788675, 6.000000000000, 8*0.0D+00/ InCl + DATA K_InCl/ 070820 + 1 -1.14793474D-04, 5.72592654D-02, 1.41706593D-01, 3.57353447D-01, InCl + 2 8.83534361D-01, 2.08975926D+00, 3.28971208D+00, 4.39402277D+00, InCl + 3 5.05312067D+00, 5.63319544D+00, 6.11191458D+00, 6.54556840D+00, InCl + 4 7.22946440D+00, 7.78140044D+00, 8.16478293D+00, 8.47033092D+00, InCl + 5 9.12956793D+00, 9.56084874D+00, 9.70763927D+00, 9.85698903D+00, InCl + 6 1.01178083D+01, 1.02499203D+01, 1.03960293D+01, 1.04844649D+01, InCl + 7 1.05604499D+01, 1.05847172D+01, 1.06063354D+01, 1.06673179D+01, InCl + 8 1.07031940D+01, 1.07550795D+01, 1.08418195D+01, 1.09625224D+01, InCl + 9 1.12016248D+01, 1.13121469D+01, 1.14523159D+01, 1.16634329D+01, InCl + A 1.20132835D+01, 1.23234953D+01, 1.27188771D+01, 1.30946577D+01, InCl + B 1.34074492D+01, 1.36818821D+01, 1.43479826D+01, 1.46553821D+01, InCl + C 1.49365911D+01, 1.54951256D+01, 1.58504523D+01, 1.62154623D+01, InCl + D 1.64356354D+01, 1.65216811D+01, 1.65760447D+01, 8*0.0D+00/ InCl + DATA TK_SnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019499966826, SnCl + 2 1.049850172829, 1.127950063693, 1.220274802898, 1.325499835024, SnCl + 3 1.396525007209, 1.468849973558, 1.609050109154, 1.755450120426, SnCl + 4 1.901650114972, 2.011899904634, 2.117700257421, 2.361675003933, SnCl + 5 2.559400288528, 2.734974641734, 2.889475238832, 2.976050207328, SnCl + 6 3.053700028135, 3.246975314032, 3.338099753294, 3.427574793970, SnCl + 7 3.566374862975, 3.713774907507, 3.820349759716, 3.889550256563, SnCl + 8 3.958925230225, 4.022700024195, 4.108274935620, 4.250799875402, SnCl + 9 4.293999850423, 4.340325084725, 4.394275306149, 4.449924813641, SnCl + A 4.502674623446, 4.575149826570, 4.652150092807, 4.725600286261, SnCl + B 4.797274692449, 4.979749578265, 5.093699984579, 5.214725083041, SnCl + C 5.336949722433, 5.470875106370, 5.620775058033, 5.796299851048, SnCl + D 5.919274927124, 5.968549962209, 6.000000000000, 8*0.0D+00/ SnCl + DATA K_SnCl/ 070820 + 1 -1.13947899D-05, 4.92629263D-02, 1.21005486D-01, 3.04690911D-01, SnCl + 2 7.55072825D-01, 1.79280332D+00, 2.82613989D+00, 3.79684668D+00, SnCl + 3 4.35069715D+00, 4.84540043D+00, 5.64374347D+00, 6.30492582D+00, SnCl + 4 6.83838801D+00, 7.17765916D+00, 7.46207225D+00, 7.99192453D+00, SnCl + 5 8.32154063D+00, 8.57323727D+00, 8.79249924D+00, 8.92143301D+00, SnCl + 6 9.04099491D+00, 9.34097075D+00, 9.47516790D+00, 9.59883811D+00, SnCl + 7 9.77287636D+00, 9.93161380D+00, 1.00270323D+01, 1.00810290D+01, SnCl + 8 1.01334922D+01, 1.01886479D+01, 1.02954043D+01, 1.06376182D+01, SnCl + 9 1.07978306D+01, 1.10049624D+01, 1.12900602D+01, 1.16190486D+01, SnCl + A 1.19436323D+01, 1.23810862D+01, 1.28136131D+01, 1.31878352D+01, SnCl + B 1.35174219D+01, 1.42212027D+01, 1.45832021D+01, 1.49196996D+01, SnCl + C 1.52212477D+01, 1.55185559D+01, 1.58212405D+01, 1.61472404D+01, SnCl + D 1.63627310D+01, 1.64468077D+01, 1.64998916D+01, 8*0.0D+00/ SnCl + DATA TK_SbCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, SbCl + 2 1.051799875930, 1.133000182692, 1.229149990737, 1.337875098244, SbCl + 3 1.413499921626, 1.490849796938, 1.563025021012, 1.640899887361, SbCl + 4 1.795800089035, 1.952499848875, 2.091424912386, 2.225150367112, SbCl + 5 2.541149768500, 2.939349693138, 3.229774570803, 3.359674694259, SbCl + 6 3.580049936348, 3.707150369177, 3.854874574287, 3.915174933963, SbCl + 7 3.977499971778, 4.040724842651, 4.102324994789, 4.177499779257, SbCl + 8 4.249300138636, 4.284399948632, 4.320199748312, 4.359949660750, SbCl + 9 4.398574848995, 4.446024903058, 4.500499925562, 4.571324967934, SbCl + A 4.643425111559, 4.719525156382, 4.795300035277, 4.987825129566, SbCl + B 5.099025165503, 5.218674990855, 5.339400020114, 5.472924930787, SbCl + C 5.621975312783, 5.797249690289, 5.919700020775, 5.968724999019, SbCl + D 6.000000000000, 10*0.0D+00/ SbCl + DATA K_SbCl/ 070820 + 1 2.04161704D-05, 5.62582647D-02, 1.39034535D-01, 3.49998883D-01, SbCl + 2 8.65462871D-01, 2.04770838D+00, 3.21630592D+00, 4.29487372D+00, SbCl + 3 4.92261921D+00, 5.47976392D+00, 5.93448286D+00, 6.36586140D+00, SbCl + 4 7.07864061D+00, 7.65228766D+00, 8.07008935D+00, 8.40838598D+00, SbCl + 5 9.00317949D+00, 9.44478611D+00, 9.65636391D+00, 9.74012413D+00, SbCl + 6 9.89417536D+00, 1.00036115D+01, 1.01500515D+01, 1.02129217D+01, SbCl + 7 1.02790312D+01, 1.03491307D+01, 1.04257612D+01, 1.05454385D+01, SbCl + 8 1.07112136D+01, 1.08198365D+01, 1.09535793D+01, 1.11304012D+01, SbCl + 9 1.13280226D+01, 1.15958842D+01, 1.19193657D+01, 1.23364854D+01, SbCl + A 1.27356368D+01, 1.31197217D+01, 1.34638564D+01, 1.41915353D+01, SbCl + B 1.45369639D+01, 1.48638958D+01, 1.51577524D+01, 1.54511132D+01, SbCl + C 1.57497449D+01, 1.60734840D+01, 1.62872020D+01, 1.63705828D+01, SbCl + D 1.64232179D+01, 10*0.0D+00/ SbCl + DATA TK_ICl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, ICl + 2 1.051099992691, 1.131175144274, 1.225749913312, 1.333325006259, ICl + 3 1.411274877099, 1.491424806760, 1.567050092307, 1.646000000650, ICl + 4 1.797325130723, 1.953349872582, 2.051149999688, 2.141650069651, ICl + 5 2.388750074033, 2.599450259188, 2.795924913224, 2.966024986247, ICl + 6 3.188874758545, 3.319749738053, 3.380625006312, 3.440124612775, ICl + 7 3.537800319520, 3.622950352636, 3.713999956048, 3.803625003471, ICl + 8 3.872225353262, 3.958325332638, 4.027375126765, 4.098550077191, ICl + 9 4.172999762803, 4.213449830833, 4.255999965054, 4.298149787541, ICl + A 4.339274986769, 4.382074774283, 4.427524775989, 4.487150126039, ICl + B 4.523499861987, 4.560200379462, 4.636350001626, 4.716099967616, ICl + C 4.795325030937, 4.987825129566, 5.106499858516, 5.233974823686, ICl + D 5.354899550148, 5.478974707617, 5.684300274935, 5.846749983747, ICl + E 5.941649929540, 6.000000000000, 5*0.0D+00/ ICl + DATA K_ICl/ 070820 + 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67350554D-01, ICl + 2 9.08748302D-01, 2.15102194D+00, 3.37743432D+00, 4.51684813D+00, ICl + 3 5.20548028D+00, 5.81575732D+00, 6.31560414D+00, 6.77169398D+00, ICl + 4 7.49691842D+00, 8.09080530D+00, 8.40339827D+00, 8.65939608D+00, ICl + 5 9.22501809D+00, 9.58816491D+00, 9.86049635D+00, 1.00595156D+01, ICl + 6 1.02780831D+01, 1.03864806D+01, 1.04313237D+01, 1.04698997D+01, ICl + 7 1.05132670D+01, 1.05179816D+01, 1.04824195D+01, 1.04192959D+01, ICl + 8 1.03663834D+01, 1.03089990D+01, 1.02786148D+01, 1.02732015D+01, ICl + 9 1.03219489D+01, 1.03882208D+01, 1.05001630D+01, 1.06601840D+01, ICl + A 1.08641802D+01, 1.11206060D+01, 1.14286209D+01, 1.18597535D+01, ICl + B 1.21243920D+01, 1.23862680D+01, 1.28996019D+01, 1.33841161D+01, ICl + C 1.38109541D+01, 1.46543933D+01, 1.50680868D+01, 1.54476325D+01, ICl + D 1.57613191D+01, 1.60485074D+01, 1.64699971D+01, 1.67714995D+01, ICl + E 1.69386974D+01, 1.70389707D+01, 5*0.0D+00/ ICl + DATA TK_CsCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, CsCl + 2 1.048725147743, 1.125025009964, 1.215225142466, 1.318275128641, CsCl + 3 1.389849852226, 1.463100113021, 1.605150025768, 1.747149942911, CsCl + 4 1.889324844972, 2.041374736992, 2.198200098162, 2.380025122373, CsCl + 5 2.538875152934, 2.674150002489, 2.808200037118, 2.945724857065, CsCl + 6 3.085899899742, 3.275774787506, 3.358199967306, 3.438874775090, CsCl + 7 3.521600194089, 3.596150072998, 3.651599972307, 3.707775396283, CsCl + 8 3.766625061412, 3.807849955364, 3.845000270340, 3.947200144203, CsCl + 9 4.003749835745, 4.058950183322, 4.122475401342, 4.182949982608, CsCl + A 4.274049786736, 4.308375064746, 4.347724903298, 4.382349728179, CsCl + B 4.414000133665, 4.496825277815, 4.555500218937, 4.615274832433, CsCl + C 4.688824789647, 4.763825084480, 4.911800230196, 5.020250427918, CsCl + D 5.135875087396, 5.270200415168, 5.400399702939, 5.619574963439, CsCl + E 5.790724837096, 5.922074731137, 5.969450151519, 6.000000000000, CsCl + F 3*0.0D+00/ CsCl + DATA K_CsCl/ 070820 + 1 6.73942700D-05, 5.36497439D-02, 1.31207089D-01, 3.29574387D-01, CsCl + 2 8.16296518D-01, 1.93920762D+00, 3.05922830D+00, 4.11488396D+00, CsCl + 3 4.73349325D+00, 5.28624033D+00, 6.17158565D+00, 6.86767801D+00, CsCl + 4 7.42411260D+00, 7.89951807D+00, 8.28754817D+00, 8.63712311D+00, CsCl + 5 8.87841067D+00, 9.05178026D+00, 9.20324177D+00, 9.34211090D+00, CsCl + 6 9.46807362D+00, 9.61359383D+00, 9.66763813D+00, 9.71594058D+00, CsCl + 7 9.76360792D+00, 9.81151400D+00, 9.85822347D+00, 9.92605986D+00, CsCl + 8 1.00324217D+01, 1.01332343D+01, 1.02420182D+01, 1.05993017D+01, CsCl + 9 1.08103648D+01, 1.10137121D+01, 1.12405135D+01, 1.14518913D+01, CsCl + A 1.17881235D+01, 1.19321323D+01, 1.21153753D+01, 1.22934082D+01, CsCl + B 1.24680480D+01, 1.29543106D+01, 1.32996973D+01, 1.36364049D+01, CsCl + C 1.40212781D+01, 1.43781212D+01, 1.49851815D+01, 1.53613685D+01, CsCl + D 1.57119627D+01, 1.60682722D+01, 1.63740339D+01, 1.68274230D+01, CsCl + E 1.71455929D+01, 1.73756730D+01, 1.74563875D+01, 1.75078953D+01, CsCl + F 3*0.0D+00/ CsCl + DATA TK_BaCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BaCl + 2 1.049675168927, 1.127525051664, 1.219274918876, 1.323850004065, BaCl + 3 1.397175023008, 1.471924831556, 1.616024811579, 1.756100137476, BaCl + 4 1.900775097399, 2.033950026382, 2.158650091521, 2.575774986837, BaCl + 5 2.782825213054, 2.995024900646, 3.108399931346, 3.231124771455, BaCl + 6 3.324649855138, 3.398274898545, 3.467574731066, 3.554525211677, BaCl + 7 3.654624796418, 3.734524739187, 3.842824794603, 3.917474564624, BaCl + 8 4.067425085895, 4.128249747680, 4.187899942135, 4.230974742943, BaCl + 9 4.274149769661, 4.322625190469, 4.362450172092, 4.401149865812, BaCl + A 4.451350092669, 4.508374889044, 4.572050121903, 4.632374704417, BaCl + B 4.704125073202, 4.777925071839, 4.929825284194, 5.037550380610, BaCl + C 5.149324722803, 5.280824902893, 5.403275019409, 5.620750052726, BaCl + D 5.789400054016, 5.921699795428, 5.969300119967, 6.000000000000, BaCl + E 7*0.0D+00/ BaCl + DATA K_BaCl/ 070820 + 1 -1.40599545D-05, 5.01973417D-02, 1.22903323D-01, 3.09692438D-01, BaCl + 2 7.66791883D-01, 1.82110860D+00, 2.86815298D+00, 3.85232127D+00, BaCl + 3 4.43437931D+00, 4.95233667D+00, 5.77860174D+00, 6.41584211D+00, BaCl + 4 6.94857511D+00, 7.35283821D+00, 7.67061539D+00, 8.42071067D+00, BaCl + 5 8.68098436D+00, 8.90605604D+00, 9.01236869D+00, 9.11936164D+00, BaCl + 6 9.20157367D+00, 9.27502113D+00, 9.35925684D+00, 9.49347474D+00, BaCl + 7 9.68389613D+00, 9.85244234D+00, 1.00978959D+01, 1.02841542D+01, BaCl + 8 1.06981876D+01, 1.08707795D+01, 1.10414139D+01, 1.11700605D+01, BaCl + 9 1.13104321D+01, 1.14908549D+01, 1.16619471D+01, 1.18474899D+01, BaCl + A 1.21087367D+01, 1.24172491D+01, 1.27565487D+01, 1.30612491D+01, BaCl + B 1.33964562D+01, 1.37098499D+01, 1.42661824D+01, 1.46017586D+01, BaCl + C 1.49101858D+01, 1.52330109D+01, 1.55040571D+01, 1.59360505D+01, BaCl + D 1.62414392D+01, 1.64689052D+01, 1.65487654D+01, 1.65997997D+01, BaCl + E 7*0.0D+00/ BaCl + DATA TK_YbCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, YbCl + 2 1.048850150530, 1.125325014933, 1.215950163895, 1.319225147350, YbCl + 3 1.390999884834, 1.463750125418, 1.605100025068, 1.746749933784, YbCl + 4 1.894374964651, 2.012599823488, 2.127774615624, 2.318999868541, YbCl + 5 2.524224749789, 2.656174974963, 2.791699682514, 2.952450340759, YbCl + 6 3.113525022866, 3.349550295092, 3.471225046812, 3.556899990100, YbCl + 7 3.640950175427, 3.698475077170, 3.760900070646, 3.818199984647, YbCl + 8 3.855874737854, 3.891475106856, 3.989824807030, 4.035725010541, YbCl + 9 4.081925334420, 4.139125154788, 4.194399798892, 4.272525047134, YbCl + A 4.305100286489, 4.339975130018, 4.377049658355, 4.410524965163, YbCl + B 4.453675145371, 4.502299620895, 4.559200238210, 4.615699922674, YbCl + C 4.688699810661, 4.762699840985, 4.914200095250, 5.024049777849, YbCl + D 5.137324826301, 5.274699680411, 5.398124931039, 5.584075190847, YbCl + E 5.782625238953, 5.912475373062, 5.965875008257, 6.000000000000, YbCl + F 3*0.0D+00/ YbCl + DATA K_YbCl/ 070820 + 1 2.73581213D-05, 4.96284541D-02, 1.21427467D-01, 3.05874125D-01, YbCl + 2 7.57727975D-01, 1.80065486D+00, 2.84452841D+00, 3.82754810D+00, YbCl + 3 4.40511461D+00, 4.91753523D+00, 5.74393394D+00, 6.40068204D+00, YbCl + 4 6.95243142D+00, 7.31989294D+00, 7.62612771D+00, 8.04109950D+00, YbCl + 5 8.38532795D+00, 8.56769371D+00, 8.73307298D+00, 8.90705964D+00, YbCl + 6 9.06063029D+00, 9.25110098D+00, 9.33385352D+00, 9.38695836D+00, YbCl + 7 9.44047401D+00, 9.48605347D+00, 9.55718962D+00, 9.65594813D+00, YbCl + 8 9.74272902D+00, 9.84057148D+00, 1.01687574D+01, 1.03358259D+01, YbCl + 9 1.05046452D+01, 1.07106595D+01, 1.09078898D+01, 1.12011378D+01, YbCl + A 1.13372124D+01, 1.14966315D+01, 1.16828607D+01, 1.18641829D+01, YbCl + B 1.21104675D+01, 1.23945528D+01, 1.27220785D+01, 1.30322890D+01, YbCl + C 1.34039514D+01, 1.37457913D+01, 1.43469985D+01, 1.47147930D+01, YbCl + D 1.50477076D+01, 1.54027876D+01, 1.56873343D+01, 1.60718635D+01, YbCl + E 1.64423451D+01, 1.66695547D+01, 1.67604273D+01, 1.68178383D+01, YbCl + F 3*0.0D+00/ YbCl + DATA TK_AuCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AuCl + 2 1.051549917630, 1.132275165392, 1.227974956396, 1.336375070146, AuCl + 3 1.411599883900, 1.488400050055, 1.636674960915, 1.788674933339, AuCl + 4 1.941375087568, 2.058575125634, 2.174525077374, 2.349525284211, AuCl + 5 2.539600026895, 2.671499823577, 2.809750362625, 3.085424982166, AuCl + 6 3.188349849403, 3.296749786015, 3.447775171726, 3.574374907410, AuCl + 7 3.698750028578, 3.816449885257, 3.892799997093, 3.979074707510, AuCl + 8 4.054300154540, 4.129775079404, 4.202925272312, 4.263149941839, AuCl + 9 4.306999966346, 4.352399995506, 4.401074849172, 4.454774962205, AuCl + A 4.521050282146, 4.564724636179, 4.606524874311, 4.690549709204, AuCl + B 4.765750214123, 4.833050384545, 5.003549803226, 5.114099922513, AuCl + C 5.232099980387, 5.354349641725, 5.476150196070, 5.633824976209, AuCl + D 5.806125120489, 5.922824726743, 5.969975261950, 6.000000000000, AuCl + E 7*0.0D+00/ AuCl + DATA K_AuCl/ 070820 + 1 -3.11331405D-05, 5.60813730D-02, 1.38889410D-01, 3.50205155D-01, AuCl + 2 8.66258768D-01, 2.04921736D+00, 3.22081658D+00, 4.30456865D+00, AuCl + 3 4.93413884D+00, 5.49221050D+00, 6.37681840D+00, 7.08530397D+00, AuCl + 4 7.65352079D+00, 8.01730953D+00, 8.32793955D+00, 8.71947121D+00, AuCl + 5 9.05992682D+00, 9.25743440D+00, 9.43946489D+00, 9.74415188D+00, AuCl + 6 9.84118418D+00, 9.93575413D+00, 1.00617997D+01, 1.01728784D+01, AuCl + 7 1.02921836D+01, 1.04079239D+01, 1.04795733D+01, 1.05574257D+01, AuCl + 8 1.06292075D+01, 1.07179986D+01, 1.08391782D+01, 1.09839745D+01, AuCl + 9 1.11260639D+01, 1.13114472D+01, 1.15513672D+01, 1.18516918D+01, AuCl + A 1.22438687D+01, 1.25009700D+01, 1.27398945D+01, 1.31897600D+01, AuCl + B 1.35541771D+01, 1.38505565D+01, 1.44927821D+01, 1.48419925D+01, AuCl + C 1.51705355D+01, 1.54735682D+01, 1.57465803D+01, 1.60682414D+01, AuCl + D 1.63905256D+01, 1.65965013D+01, 1.66775536D+01, 1.67286069D+01, AuCl + E 7*0.0D+00/ AuCl + DATA TK_HgCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, HgCl + 2 1.048650146070, 1.124875006903, 1.214350129256, 1.317025104705, HgCl + 3 1.389599846646, 1.464050131140, 1.608975106709, 1.751050020869, HgCl + 4 1.894074958012, 2.037875326640, 2.180300256222, 2.471625003108, HgCl + 5 2.632049779059, 2.801149999423, 2.994874916148, 3.184125239025, HgCl + 6 3.326325097358, 3.438524834095, 3.544274912302, 3.778799947156, HgCl + 7 3.870149923993, 3.958700268630, 4.032900215547, 4.102724927099, HgCl + 8 4.146325230530, 4.189999584387, 4.231449848893, 4.295799931007, HgCl + 9 4.338324792360, 4.378724848863, 4.462674665179, 4.533175162015, HgCl + A 4.606199801637, 4.682374904746, 4.757349727292, 4.952325297123, HgCl + B 5.082975384926, 5.219225109936, 5.346125085097, 5.475750264166, HgCl + C 5.680600210104, 5.838549837455, 5.938824775459, 6.000000000000, HgCl + D 11*0.0D+00/ HgCl + DATA K_HgCl/ 070820 + 1 6.04350032D-06, 4.97149610D-02, 1.21267520D-01, 3.05338207D-01, HgCl + 2 7.56391102D-01, 1.79881049D+00, 2.83366606D+00, 3.81654195D+00, HgCl + 3 4.40367423D+00, 4.92960466D+00, 5.77552556D+00, 6.43110993D+00, HgCl + 4 6.96477292D+00, 7.40492853D+00, 7.76475938D+00, 8.31862376D+00, HgCl + 5 8.54915061D+00, 8.75625197D+00, 8.96051227D+00, 9.13071043D+00, HgCl + 6 9.23995924D+00, 9.31422774D+00, 9.37437009D+00, 9.48518564D+00, HgCl + 7 9.52746505D+00, 9.57294167D+00, 9.62341304D+00, 9.70536254D+00, HgCl + 8 9.79299996D+00, 9.92251537D+00, 1.00882684D+01, 1.04216369D+01, HgCl + 9 1.06845635D+01, 1.09589429D+01, 1.15711737D+01, 1.20840791D+01, HgCl + A 1.25805545D+01, 1.30485049D+01, 1.34591694D+01, 1.43314794D+01, HgCl + B 1.47950431D+01, 1.52051898D+01, 1.55372405D+01, 1.58395467D+01, HgCl + C 1.62635775D+01, 1.65596205D+01, 1.67378340D+01, 1.68436642D+01, HgCl + D 11*0.0D+00/ HgCl + DATA TK_TlCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, TlCl + 2 1.050325121963, 1.129150097657, 1.222274823357, 1.328274888481, TlCl + 3 1.402525144862, 1.478649979448, 1.550050173658, 1.625200011948, TlCl + 4 1.769224955739, 1.919000047214, 2.060650313970, 2.204000093213, TlCl + 5 2.440349657970, 2.603199839973, 2.728899732945, 2.847324862976, TlCl + 6 3.056450055712, 3.241500090262, 3.472999943461, 3.593374924933, TlCl + 7 3.697350216742, 3.769800421945, 3.845775139575, 3.915599865716, TlCl + 8 4.009100043067, 4.047949745228, 4.085299996185, 4.135650126525, TlCl + 9 4.187200060209, 4.238824982058, 4.301274991375, 4.345800138982, TlCl + A 4.389600269175, 4.457000359729, 4.515800210038, 4.570724840512, TlCl + B 4.627749646439, 4.704724974092, 4.782425238239, 4.967949839382, TlCl + C 5.172599691865, 5.298674905132, 5.423674911224, 5.636100044264, TlCl + D 5.801524934001, 5.925825048768, 5.970925108565, 6.000000000000, TlCl + E 7*0.0D+00/ TlCl + DATA K_TlCl/ 070820 + 1 -3.86779477D-05, 5.59546573D-02, 1.37702208D-01, 3.46831682D-01, TlCl + 2 8.58356224D-01, 2.03430357D+00, 3.19970739D+00, 4.28756627D+00, TlCl + 3 4.92697905D+00, 5.49649850D+00, 5.96389736D+00, 6.39697881D+00, TlCl + 4 7.09125911D+00, 7.66808130D+00, 8.11075176D+00, 8.47767117D+00, TlCl + 5 8.94364983D+00, 9.19157265D+00, 9.35556650D+00, 9.49389702D+00, TlCl + 6 9.70705330D+00, 9.86717374D+00, 1.00463614D+01, 1.01400433D+01, TlCl + 7 1.02213746D+01, 1.02767290D+01, 1.03349729D+01, 1.03958979D+01, TlCl + 8 1.05152474D+01, 1.05864801D+01, 1.06692855D+01, 1.08024704D+01, TlCl + 9 1.09620207D+01, 1.11448466D+01, 1.14040542D+01, 1.16209299D+01, TlCl + A 1.18611458D+01, 1.22681017D+01, 1.26360032D+01, 1.29726038D+01, TlCl + B 1.33052622D+01, 1.37204895D+01, 1.40991877D+01, 1.48576897D+01, TlCl + C 1.55107944D+01, 1.58452652D+01, 1.61403236D+01, 1.65827568D+01, TlCl + D 1.68924388D+01, 1.71117079D+01, 1.71890930D+01, 1.72384582D+01, TlCl + E 7*0.0D+00/ TlCl + DATA TK_PbCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, PbCl + 2 1.050125155323, 1.128625082798, 1.221374814150, 1.327099861100, PbCl + 3 1.399825090059, 1.473924873667, 1.618049852210, 1.764724863952, PbCl + 4 1.912774925376, 2.027350129580, 2.135550143604, 2.345900104382, PbCl + 5 2.576250088214, 2.721899960826, 2.857675054506, 3.027950087532, PbCl + 6 3.172174721734, 3.319299810247, 3.420500008308, 3.511599962509, PbCl + 7 3.588774896679, 3.655874911074, 3.737775128123, 3.816699936669, PbCl + 8 3.919975095754, 4.015775214233, 4.092774784066, 4.189524665306, PbCl + 9 4.300650098703, 4.342124805538, 4.385650112444, 4.444999683879, PbCl + A 4.512249851392, 4.569299803943, 4.627449600248, 4.702050248568, PbCl + B 4.776850001438, 4.953650153243, 5.077850278867, 5.210025053034, PbCl + C 5.340425071719, 5.474125197423, 5.681125119891, 5.843900028555, PbCl + D 5.940624713126, 6.000000000000, 9*0.0D+00/ PbCl + DATA K_PbCl/ 070820 + 1 -2.91951417D-05, 4.94915984D-02, 1.21405568D-01, 3.05664722D-01, PbCl + 2 7.56732919D-01, 1.79570509D+00, 2.82899381D+00, 3.79908811D+00, PbCl + 3 4.36212783D+00, 4.86389205D+00, 5.67302424D+00, 6.32463040D+00, PbCl + 4 6.85529369D+00, 7.19914793D+00, 7.47990388D+00, 7.92417766D+00, PbCl + 5 8.29321516D+00, 8.48411676D+00, 8.64194084D+00, 8.81792264D+00, PbCl + 6 8.95052745D+00, 9.07581148D+00, 9.16405229D+00, 9.25267894D+00, PbCl + 7 9.33814661D+00, 9.42019833D+00, 9.52720780D+00, 9.63351178D+00, PbCl + 8 9.77504483D+00, 9.91917481D+00, 1.00616899D+01, 1.03003898D+01, PbCl + 9 1.06943332D+01, 1.08859602D+01, 1.11142634D+01, 1.14582597D+01, PbCl + A 1.18639865D+01, 1.21992003D+01, 1.25209229D+01, 1.28981843D+01, PbCl + B 1.32366380D+01, 1.39022893D+01, 1.42835531D+01, 1.46340957D+01, PbCl + C 1.49393054D+01, 1.52219387D+01, 1.56179394D+01, 1.59055337D+01, PbCl + D 1.60696191D+01, 1.61683963D+01, 9*0.0D+00/ PbCl + DATA TK_AlSe/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, AlSe + 2 1.054399803243, 1.139599866343, 1.238375029123, 1.350424925369, AlSe + 3 1.444500166942, 1.538024902299, 1.638824843409, 1.735575150726, AlSe + 4 1.816200097227, 1.897350027780, 2.049750143010, 2.301175002044, AlSe + 5 2.506974776183, 2.688049911472, 2.912850314847, 3.060775303446, AlSe + 6 3.230399616953, 3.513149949118, 3.687350029510, 3.773024936438, AlSe + 7 3.858599896135, 3.943324988585, 4.022100124453, 4.073100130266, AlSe + 8 4.124025149584, 4.256324909032, 4.340125115746, 4.430350249025, AlSe + 9 4.501624735145, 4.575574917064, 4.662275326741, 4.750074989977, AlSe + A 4.928374959910, 5.049650128175, 5.185100393774, 5.318599925729, AlSe + B 5.454475019374, 5.670050063572, 5.837399637468, 5.938099895341, AlSe + C 6.000000000000, 14*0.0D+00/ AlSe + DATA K_AlSe/ 070820 + 1 -1.40846548D-05, 5.55449154D-02, 1.39404816D-01, 3.51496593D-01, AlSe + 2 8.68650009D-01, 2.04712339D+00, 3.18146564D+00, 4.22821383D+00, AlSe + 3 4.95233396D+00, 5.56344671D+00, 6.12866114D+00, 6.60224318D+00, AlSe + 4 6.95712700D+00, 7.28454488D+00, 7.83127695D+00, 8.56423397D+00, AlSe + 5 9.02377992D+00, 9.33943003D+00, 9.64756581D+00, 9.81984559D+00, AlSe + 6 1.00006662D+01, 1.02702226D+01, 1.04177123D+01, 1.04852226D+01, AlSe + 7 1.05527170D+01, 1.06320122D+01, 1.07402878D+01, 1.08410391D+01, AlSe + 8 1.09712213D+01, 1.14461323D+01, 1.18327472D+01, 1.22886711D+01, AlSe + 9 1.26499594D+01, 1.30075643D+01, 1.33939954D+01, 1.37467800D+01, AlSe + A 1.43567053D+01, 1.47061008D+01, 1.50497345D+01, 1.53521014D+01, AlSe + B 1.56324194D+01, 1.60375104D+01, 1.63292820D+01, 1.64982878D+01, AlSe + C 1.66002822D+01, 14*0.0D+00/ AlSe + DATA TK_SiSe/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, SiSe + 2 1.053349778886, 1.136200031515, 1.242049797725, 1.363649997730, SiSe + 3 1.443650145088, 1.526550134962, 1.610375146883, 1.695525197316, SiSe + 4 1.818125149739, 1.925550092438, 2.045175054659, 2.146200243897, SiSe + 5 2.445224723334, 2.583125344922, 2.719150099571, 2.869824920612, SiSe + 6 3.024674680264, 3.164999948763, 3.352999881956, 3.481999978680, SiSe + 7 3.603724758046, 3.708200327348, 3.817600084540, 3.897175082922, SiSe + 8 3.938699817618, 3.982250011650, 4.047899734379, 4.136574966838, SiSe + 9 4.197075144527, 4.259950204444, 4.313424838475, 4.371875279851, SiSe + A 4.432349906493, 4.508449904769, 4.587399638640, 4.678700027382, SiSe + B 4.770450369386, 4.965550051773, 5.082100380155, 5.210424979790, SiSe + C 5.336824743139, 5.467574764715, 5.678424966550, 5.840800001636, SiSe + D 5.939524659710, 6.000000000000, 9*0.0D+00/ SiSe + DATA K_SiSe/ 070820 + 1 9.68226827D-05, 5.73734017D-02, 1.43419475D-01, 3.61235686D-01, SiSe + 2 8.92568823D-01, 2.09664291D+00, 3.36818678D+00, 4.54185878D+00, SiSe + 3 5.18645229D+00, 5.77281770D+00, 6.29874656D+00, 6.77766926D+00, SiSe + 4 7.38908332D+00, 7.86399514D+00, 8.33867473D+00, 8.70084319D+00, SiSe + 5 9.58274833D+00, 9.89850026D+00, 1.01603070D+01, 1.04036879D+01, SiSe + 6 1.06176525D+01, 1.07909079D+01, 1.10029835D+01, 1.11401608D+01, SiSe + 7 1.12660679D+01, 1.13699924D+01, 1.14668026D+01, 1.15217449D+01, SiSe + 8 1.15440856D+01, 1.15642524D+01, 1.15970955D+01, 1.16869287D+01, SiSe + 9 1.18112312D+01, 1.20076613D+01, 1.22226331D+01, 1.24929713D+01, SiSe + A 1.27926670D+01, 1.31727162D+01, 1.35493122D+01, 1.39492389D+01, SiSe + B 1.43102475D+01, 1.49587308D+01, 1.52847075D+01, 1.56039685D+01, SiSe + C 1.58870949D+01, 1.61552041D+01, 1.65499914D+01, 1.68324828D+01, SiSe + D 1.69979448D+01, 1.70974827D+01, 9*0.0D+00/ SiSe + DATA TK_GeSe/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, GeSe + 2 1.050775046902, 1.130200125555, 1.225349906637, 1.333024998419, GeSe + 3 1.404600187987, 1.477199942995, 1.617724845900, 1.770799994915, GeSe + 4 1.913749942866, 2.250774875390, 2.369649944674, 2.498525229911, GeSe + 5 2.697300194340, 2.941149830304, 3.128649826805, 3.327650339317, GeSe + 6 3.550775068830, 3.659025007658, 3.771725158791, 3.850825230429, GeSe + 7 3.932574891778, 4.007224739825, 4.079500016298, 4.119399971758, GeSe + 8 4.164000128393, 4.208450300978, 4.253624824242, 4.344775224440, GeSe + 9 4.417274592967, 4.497075332077, 4.579599994372, 4.671799780485, GeSe + A 4.765000338797, 4.949399911499, 5.069524773132, 5.203175248972, GeSe + B 5.329200059017, 5.459700102656, 5.673224810390, 5.842274753980, GeSe + C 5.939899597702, 6.000000000000, 13*0.0D+00/ GeSe + DATA K_GeSe/ 070820 + 1 2.39417172D-05, 5.62148968D-02, 1.38478229D-01, 3.48371403D-01, GeSe + 2 8.61892873D-01, 2.03985716D+00, 3.22070798D+00, 4.31287288D+00, GeSe + 3 4.92279530D+00, 5.46349728D+00, 6.33031459D+00, 7.06996316D+00, GeSe + 4 7.62264504D+00, 8.59465856D+00, 8.87438604D+00, 9.16267942D+00, GeSe + 5 9.58864193D+00, 1.00748930D+01, 1.04096826D+01, 1.07212767D+01, GeSe + 6 1.10234250D+01, 1.11557698D+01, 1.12823537D+01, 1.13619979D+01, GeSe + 7 1.14363362D+01, 1.15055911D+01, 1.15971139D+01, 1.16709402D+01, GeSe + 8 1.17817676D+01, 1.19252831D+01, 1.21035790D+01, 1.25398536D+01, GeSe + 9 1.29261398D+01, 1.33539304D+01, 1.37738729D+01, 1.42024712D+01, GeSe + A 1.45902848D+01, 1.52396511D+01, 1.55948079D+01, 1.59422240D+01, GeSe + B 1.62342144D+01, 1.65090594D+01, 1.69161846D+01, 1.72133037D+01, GeSe + C 1.73780105D+01, 1.74774884D+01, 13*0.0D+00/ GeSe + DATA TK_KBr/ 070820 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018949958356, KBr + 2 1.048400140496, 1.124199992612, 1.213700122697, 1.316200089640, KBr + 3 1.386200018644, 1.457799983244, 1.597624838045, 1.741549816927, KBr + 4 1.885000236908, 2.014725279993, 2.149649679248, 2.291774656722, KBr + 5 2.432424890981, 2.589425033107, 2.735349713752, 2.926149999942, KBr + 6 3.103949706684, 3.233474900831, 3.373900186531, 3.484949665749, KBr + 7 3.566324852181, 3.650399709400, 3.710974878239, 3.769000245955, KBr + 8 3.818174988809, 3.858324941640, 3.895250420714, 3.986825057342, KBr + 9 4.029249860577, 4.073075134708, 4.120950074701, 4.163575198572, KBr + A 4.252174626765, 4.288475204050, 4.326250070237, 4.369599942939, KBr + B 4.422824722410, 4.471774973273, 4.541074785609, 4.614124925421, KBr + C 4.679425182829, 4.742750257353, 4.888650054543, 4.993450133225, KBr + D 5.099425249404, 5.220150251395, 5.345325217737, 5.559350277538, KBr + E 5.749775028477, 5.902175098042, 5.961874723918, 6.000000000000, KBr + F 3*0.0D+00/ KBr + DATA K_KBr/ 070820 + 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.27836915D-01, KBr + 2 8.12137905D-01, 1.93045137D+00, 3.04581636D+00, 4.10083838D+00, KBr + 3 4.70984579D+00, 5.25523258D+00, 6.13744726D+00, 6.85130566D+00, KBr + 4 7.41744836D+00, 7.83253471D+00, 8.18561355D+00, 8.48699275D+00, KBr + 5 8.72823118D+00, 8.94546574D+00, 9.10975362D+00, 9.28438617D+00, KBr + 6 9.41849130D+00, 9.50476933D+00, 9.58958105D+00, 9.64989712D+00, KBr + 7 9.69188802D+00, 9.73993691D+00, 9.78710777D+00, 9.85555464D+00, KBr + 8 9.94267296D+00, 1.00386289D+01, 1.01467128D+01, 1.04751399D+01, KBr + 9 1.06423087D+01, 1.08174239D+01, 1.10090209D+01, 1.11808351D+01, KBr + A 1.15606943D+01, 1.17349177D+01, 1.19317022D+01, 1.21757551D+01, KBr + B 1.24933195D+01, 1.27908673D+01, 1.32022689D+01, 1.36088285D+01, KBr + C 1.39438772D+01, 1.42434804D+01, 1.48509989D+01, 1.52299387D+01, KBr + D 1.55754377D+01, 1.59315164D+01, 1.62656048D+01, 1.67701518D+01, KBr + E 1.71649982D+01, 1.74545177D+01, 1.75629915D+01, 1.76310382D+01, KBr + F 3*0.0D+00/ KBr + DATA TK_SiTe/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, SiTe + 2 1.052424771679, 1.133850204757, 1.237900110214, 1.356975079256, SiTe + 3 1.435424945991, 1.511674959826, 1.602374950974, 1.686299956600, SiTe + 4 1.806324875451, 1.911199874025, 2.027850101630, 2.127124622907, SiTe + 5 2.384575133240, 2.540724838295, 2.688024915664, 2.985374733277, SiTe + 6 3.202375328646, 3.336249834484, 3.475950224833, 3.632174756330, SiTe + 7 3.760900070646, 3.847849921456, 3.930225282960, 4.007899782236, SiTe + 8 4.085549953675, 4.124325099004, 4.165024959142, 4.207625438864, SiTe + 9 4.246825298984, 4.328950097644, 4.405474830250, 4.488375048053, SiTe + A 4.569049845872, 4.658325126501, 4.749850027061, 4.934275273539, SiTe + B 5.055225275746, 5.187749968236, 5.315649710809, 5.448150124743, SiTe + C 5.666274737077, 5.837999724230, 5.938224874671, 6.000000000000, SiTe + D 11*0.0D+00/ SiTe + DATA K_SiTe/ 070820 + 1 2.40415347D-05, 5.41815269D-02, 1.35150774D-01, 3.40741385D-01, SiTe + 2 8.43147781D-01, 1.98421111D+00, 3.19438367D+00, 4.31286248D+00, SiTe + 3 4.93077230D+00, 5.46158494D+00, 6.02205454D+00, 6.48574489D+00, SiTe + 4 7.07614674D+00, 7.53557372D+00, 7.99607874D+00, 8.35101164D+00, SiTe + 5 9.12217842D+00, 9.48863586D+00, 9.77171891D+00, 1.01980230D+01, SiTe + 6 1.04281126D+01, 1.05559540D+01, 1.06908126D+01, 1.08514426D+01, SiTe + 7 1.09902507D+01, 1.10828575D+01, 1.11670783D+01, 1.12487917D+01, SiTe + 8 1.13558853D+01, 1.14318224D+01, 1.15355190D+01, 1.16739276D+01, SiTe + 9 1.18276869D+01, 1.22132117D+01, 1.26122578D+01, 1.30454241D+01, SiTe + A 1.34434052D+01, 1.38452011D+01, 1.42137110D+01, 1.48404369D+01, SiTe + B 1.51851659D+01, 1.55184828D+01, 1.58068604D+01, 1.60798948D+01, SiTe + C 1.64894414D+01, 1.67883081D+01, 1.69561958D+01, 1.70578249D+01, SiTe + D 11*0.0D+00/ SiTe + DATA TK_GeTe/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GeTe + 2 1.050825038562, 1.130375128914, 1.225474908723, 1.333100000379, GeTe + 3 1.405100179619, 1.478624978801, 1.622899945125, 1.776925135160, GeTe + 4 1.916774993157, 2.117250236711, 2.274849648945, 2.373525246549, GeTe + 5 2.474800325855, 2.612625179242, 2.729824585961, 2.949074963597, GeTe + 6 3.117000189395, 3.290699853796, 3.403974915097, 3.522075116115, GeTe + 7 3.656199978114, 3.767049990771, 3.847324878045, 3.924125003956, GeTe + 8 3.998175306494, 4.070274770239, 4.110249711926, 4.151374909522, GeTe + 9 4.194924715312, 4.234274780725, 4.317975041285, 4.397575016242, GeTe + A 4.482875025785, 4.565924780383, 4.658025173449, 4.752424604917, GeTe + B 4.942225056980, 5.060450352736, 5.195649841565, 5.323175120815, GeTe + C 5.455450023231, 5.670774942459, 5.841674854721, 5.939624643175, GeTe + D 6.000000000000, 10*0.0D+00/ GeTe + DATA K_GeTe/ 070820 + 1 -1.03150888D-04, 5.58199264D-02, 1.37691385D-01, 3.47013376D-01, GeTe + 2 8.58476575D-01, 2.03250632D+00, 3.20697702D+00, 4.29357698D+00, GeTe + 3 4.90416280D+00, 5.44852691D+00, 6.33004580D+00, 7.06488382D+00, GeTe + 4 7.59926636D+00, 8.20868413D+00, 8.59884617D+00, 8.82002606D+00, GeTe + 5 9.03724222D+00, 9.32334589D+00, 9.55864033D+00, 9.96736023D+00, GeTe + 6 1.02396658D+01, 1.04842617D+01, 1.06304805D+01, 1.07778252D+01, GeTe + 7 1.09416971D+01, 1.10710616D+01, 1.11567010D+01, 1.12304705D+01, GeTe + 8 1.13009141D+01, 1.13915122D+01, 1.14647676D+01, 1.15657500D+01, GeTe + 9 1.17048994D+01, 1.18583918D+01, 1.22527588D+01, 1.26733647D+01, GeTe + A 1.31280034D+01, 1.35479325D+01, 1.39744372D+01, 1.43667432D+01, GeTe + B 1.50339605D+01, 1.53829730D+01, 1.57343837D+01, 1.60296637D+01, GeTe + C 1.63079146D+01, 1.67178655D+01, 1.70177876D+01, 1.71828162D+01, GeTe + D 1.72826290D+01, 10*0.0D+00/ GeTe + DATA TK_KI/ 070820 + 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018924957970, KI + 2 1.048350139381, 1.124099990495, 1.213500120679, 1.315975085532, KI + 3 1.386724930253, 1.459200010592, 1.599199873370, 1.742524839848, KI + 4 1.886250016426, 2.026499942113, 2.178575003997, 2.329025086316, KI + 5 2.490649919634, 2.644025258840, 2.806400067149, 2.954100079178, KI + 6 3.111574991106, 3.316249841133, 3.402600148362, 3.488624986011, KI + 7 3.570624822112, 3.651900038034, 3.712724680983, 3.768825207457, KI + 8 3.817075013788, 3.857750036787, 3.896125267172, 3.970425198257, KI + 9 4.005799970586, 4.042449535315, 4.081900329247, 4.116625110997, KI + A 4.191424879068, 4.223500053362, 4.257174762512, 4.308625116931, KI + B 4.354574628038, 4.400424704961, 4.462549638286, 4.530249785106, KI + C 4.607725053621, 4.687075084087, 4.843574962993, 4.951700166000, KI + D 5.064549656339, 5.189624652925, 5.321450010307, 5.532750220269, KI + E 5.722849910176, 5.893000032011, 5.958125361163, 6.000000000000, KI + F 3*0.0D+00/ KI + DATA K_KI/ 070820 + 1 1.33741914D-05, 5.33825563D-02, 1.29335524D-01, 3.25681616D-01, KI + 2 8.07064002D-01, 1.91900002D+00, 3.02777939D+00, 4.07776531D+00, KI + 3 4.69018024D+00, 5.23867858D+00, 6.11551631D+00, 6.82061748D+00, KI + 4 7.38114533D+00, 7.81821347D+00, 8.19509603D+00, 8.48981012D+00, KI + 5 8.74020166D+00, 8.93017478D+00, 9.09390497D+00, 9.21771171D+00, KI + 6 9.32920698D+00, 9.44797410D+00, 9.49017529D+00, 9.52855688D+00, KI + 7 9.56422525D+00, 9.60543625D+00, 9.64983697D+00, 9.71372071D+00, KI + 8 9.79687430D+00, 9.89221643D+00, 1.00035005D+01, 1.02646948D+01, KI + 9 1.04020945D+01, 1.05488745D+01, 1.07103089D+01, 1.08558218D+01, KI + A 1.11909139D+01, 1.13494589D+01, 1.15280646D+01, 1.18234424D+01, KI + B 1.21028464D+01, 1.23861646D+01, 1.27624343D+01, 1.31492929D+01, KI + C 1.35547097D+01, 1.39286895D+01, 1.45622526D+01, 1.49378721D+01, KI + D 1.52904311D+01, 1.56444857D+01, 1.59836424D+01, 1.64682682D+01, KI + E 1.68558573D+01, 1.71743463D+01, 1.72908030D+01, 1.73643596D+01, KI + F 3*0.0D+00/ KI +C +C Length of idividual temperature grids +C + DATA MTQ/ 46, 29, 26, 34, 37, 31, 37, 29, 30, 30, 33, 35, 31, 32, + * 28, 26, 30, 30, 27, 29, 30, 29, 47, 34, 27, 34, 38, 25, 30, 29, + * 29, 31, 36, 32, 29, 33, 34, 32, 33, 29, 30, 30, 31, 32, 30, 37, + * 28, 31, 30, 31, 30, 29, 31, 31, 37, 32, 31, 32, 29, 29, 39, 29, + * 31, 30, 30, 32, 29, 29, 29, 35, 35, 33, 30, 32, 33, 28, 34, 30, + * 28, 36, 34, 33, 31, 31, 27, 30, 31, 30, 32, 33, 31, 34, 31, 34, + * 33, 28, 31, 35, 29, 34, 31, 35, 29, 28, 29, 35, 29, 29, 27, 27, + * 30, 31, 32, 31, 27, 29, 28, 38, 29, 29, 25, 30, 30, 26, 28, 29, + * 34, 25, 35, 26, 25, 32, 31, 27, 28, 31, 31, 34, 33, 32, 32, 29, + * 32, 30, 33, 29, 25, 25, 27, 28, 26, 27, 31, 35, 28, 31, 28, 33, + * 28, 32, 26, 25, 32, 32, 32, 28, 33, 28, 25, 30, 31, 26, 27, 30, + * 33, 29, 33, 30, 29, 27, 32, 29, 29, 25, 37, 30, 36, 26, 28, 31, + * 31, 28, 27, 24, 31, 29, 28, 25, 29, 25, 29, 32, 34, 26, 31, 22, + * 30, 32, 28, 27, 33, 29, 32, 31, 23, 33, 28, 29, 29, 32, 30, 30, + * 29, 27, 30, 28, 30, 31, 27, 29, 33, 30, 27, 28, 30, 23, 31, 30, + * 29, 29, 26, 28, 31, 30, 32, 27, 31, 29, 36, 31, 32, 24, 28, 30, + * 29, 25, 25, 29, 31, 28, 25, 32, 27, 31, 31, 22, 23, 29, 27, 31, + * 30, 24, 25, 31, 28, 29, 31, 26, 30, 28, 27, 31, 26, 28, 26, 32, + * 28, 25, 27, 30, 27/ + DATA MTK/ 46, 52, 47, 52, 52, 52, 50, 56, 52, 50, 51, 52, 50, 56, + * 54, 50, 46, 52, 50, 49, 57, 50, 42, 59, 46, 51, 55, 53, 50, 49, + * 45, 45, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, + * 54, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, + * 52, 55, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 51, 49, + * 49, 49, 48, 50, 51, 49, 43, 49, 51, 47, 48, 53, 50, 47, 49, 47, + * 51, 49, 49, 51, 50, 46, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, + * 44, 45, 49, 54, 47, 43, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, + * 48, 50, 55, 48, 55, 51, 49, 50, 56, 57, 54, 49, 48, 50, 52, 55, + * 58, 50, 50, 48, 53, 54, 52, 51, 49, 51, 51, 51, 48, 52, 56, 54, + * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 54, 48, 46, 53, 51, + * 51, 49, 51, 47, 47, 50, 48, 50, 46, 44, 58, 51, 49, 56, 54, 53, + * 54, 49, 50, 52, 54, 50, 55, 47, 52, 51, 54, 53, 50, 48, 49, 54, + * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 53, + * 56, 51, 48, 50, 50, 49, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, + * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 48, 54, 53, 52, + * 51, 51, 56, 53, 51, 52, 47, 50, 50, 55, 50, 50, 48, 56, 57, 54, + * 53, 50, 48, 51, 51, 49, 54, 56, 52, 56, 52, 48, 52, 50, 45, 50, + * 46, 56, 48, 49, 56/ +C + DATA FIRST/.TRUE./ +C +C Compute 2nd derivatives for spline interpolation +C + IF(FIRST) THEN + DO 1 I=1,MSPEC + CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) + CALL SPL_INIT(TK(1,I),K(1,I),K2(1,I),U,MTK(I)) + 1 CONTINUE + FIRST=.FALSE. + ENDIF +C +C Fits are made in log10 of temperatures +C + TLOG=LOG10(TEMP) +C +C Find species name +C + DO 4 II=1,MSPEC + ISPEC=II + IF(SPLIST(II).EQ.SPNAME) THEN +C +C The species is in the Barklem's list. +C Find the braketing temperatures for the partition functions. +C + KHI=MTQ(ISPEC) + KLO=1 + 2 CONTINUE + I=(KLO+KHI)/2 + A=TQ(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 2 +C +C Do the interpolation of the partition functions +C + Q_spln=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), + * MTQ(ISPEC),TLOG) +C +C Find the braketing temperatures for the equilibrium constant. +C + KHI=MTK(ISPEC) + KLO=1 + 3 CONTINUE + I=(KLO+KHI)/2 + A=TK(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 3 +C +C Do the interpolation of the equilibrium constant. +C + K_spln=SPL_INTERP(KLO,KHI,TK(1,ISPEC),K(1,ISPEC),K2(1,ISPEC), + * MTK(ISPEC),TLOG) +C +C The "+1" converts from pascals (N/m^2 as in Barklem tables) to +C dynes/cm^2 as required by the EOS. +C + K_spln=K_spln+1.D0 + D0=Q(NTQ+1,ISPEC) + BARKLEM=.TRUE. + RETURN + ENDIF + 4 CONTINUE +C +C Species was not found +C + BARKLEM=.FALSE. + RETURN +C +C End of computer-generated subroutine KP_Q_SPLN + END + + +C========================================================================= +C========================================================================= +C +C NEGION: Returns partition function and ionization equilibrium for +C a given negative ion and temperature. +C +C Inputs: +C ANUM [integer] atomic number. +C TEMP [real] temperature (in K) +C PARTN [real] partition function of neutral atom +C +C (3/2) Eaffin +C 1 P(A)*P(e) (2*Pi*m*kT) 2*U(A) - ---- +C -- = --------- = kT * ----------- * ------ * e kT +C IT P(A-) h^3 U(A-) +C +C U(A) is passed in as PARTN +C +C (3/2) +C Const = k*(2*Pi*m_e*k/h^2) +C +C History: +C 10-dec-2007: First version written by N. Piskunov including 7 ions. +C Partition functions tabulated by P. Barklem, resampled +C for optimal spline interpolation and converted to Fortran +C DATA statements by J. Valenti +C +C 15-dec-2007: Second version includes the same 7 negative ions tabulated +C vs alog10(T) on adaptive grid similar to molecular species. +C +C 28-may-2025: Subroutine data modified and the subroutine text generated +C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 +C +C Outputs: +C Q_spln [real*8] partition functions at temperature T, +C interpolated from Paul Barklem's tables; +C IT [real*8] computed according to the formula above. +C +C To obtain partition functions,Q: +C +C D2 = SPL_INIT(TQ_,Q_) +C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) +C +C Note that NEGION returns log10(Q) +C +C Reference: +C Paul Barklem, Remo Collet, 2016, A&A 588, 96. +C + SUBROUTINE NEGION(ANUM,TEMP,PARTN,IT,Q_atom,POTION,BARKLEM) +C + IMPLICIT NONE + INTEGER ANUM + REAL TEMP,POTION + REAL*8 PARTN,IT,Q_atom + LOGICAL BARKLEM +C +C Local variables +C + LOGICAL FIRST + INTEGER MSPEC,NTQ,KLO,KHI,I,II,ISPEC + PARAMETER(MSPEC=7, NTQ=21) + INTEGER MTQ(MSPEC) + REAL*8 TLOG,A,U(21),SPL_INTERP,Const,TkeV,kBoleV + PARAMETER(Const=0.3333984D0,kBoleV=8.6173175D-5) +C + REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) + REAL*8 TQ_Hm (NTQ ),TQ_Cm (NTQ ),TQ_Om (NTQ ), + * TQ_Fm (NTQ ),TQ_Sim (NTQ ),TQ_Sm (NTQ ),TQ_Clm (NTQ ) + REAL*8 Q_Hm (NTQ+1), Q_Cm (NTQ+1), Q_Om (NTQ+1), + * Q_Fm (NTQ+1), Q_Sim (NTQ+1), Q_Sm (NTQ+1), Q_Clm (NTQ+1) + EQUIVALENCE (TQ(1, 1),TQ_Hm ),(TQ(1, 2),TQ_Cm ) + EQUIVALENCE (TQ(1, 3),TQ_Om ),(TQ(1, 4),TQ_Fm ) + EQUIVALENCE (TQ(1, 5),TQ_Sim ),(TQ(1, 6),TQ_Sm ) + EQUIVALENCE (TQ(1, 7),TQ_Clm ) + EQUIVALENCE ( Q(1, 1), Q_Hm ),( Q(1, 2), Q_Cm ) + EQUIVALENCE ( Q(1, 3), Q_Om ),( Q(1, 4), Q_Fm ) + EQUIVALENCE ( Q(1, 5), Q_Sim ),( Q(1, 6), Q_Sm ) + EQUIVALENCE ( Q(1, 7), Q_Clm ) +C + INTEGER ATLIST(MSPEC) + SAVE ATLIST,TQ,Q,Q2,FIRST,KHI,KLO +C +C H- C- O- F- Si- S- Cl- + DATA ATLIST/ 1, 6, 8, 9, 14, 16, 17/ +C +C Tables of log10(T) and log10(Q) +C + DATA TQ_Hm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Hm + DATA Q_Hm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 7.54199982D-01, 19*0.0D+00/ Hm + DATA TQ_Cm/ 070820 + 1 1.000000000000, 2.416874627062, 2.791149778130, 3.038975141373, Cm + 2 3.158025171665, 3.274274746675, 3.383299874656, 3.486299925701, Cm + 3 3.619824926547, 3.754024902956, 3.964224990789, 4.069674763177, Cm + 4 4.181175106673, 4.400324682775, 4.626649724372, 4.915449889803, Cm + 5 5.245800050579, 5.563824771248, 5.878949886791, 6.000000000000, Cm + 6 1*0.0D+00/ Cm + DATA Q_Cm/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02059991D-01, 6.02062335D-01, Cm + 2 6.02113487D-01, 6.02609063D-01, 6.05012064D-01, 6.12243339D-01, Cm + 3 6.36043717D-01, 6.82067347D-01, 7.86982541D-01, 8.42947033D-01, Cm + 4 8.97901952D-01, 9.85345594D-01, 1.04681198D+00, 1.09370750D+00, Cm + 5 1.12128554D+00, 1.13410960D+00, 1.14029378D+00, 1.14171007D+00, Cm + 6 1.26199996D+00, 1*0.0D+00/ Cm + DATA TQ_Om/ 070820 + 1 1.000000000000, 1.460200032249, 1.645574995030, 1.938100021677, Om + 2 2.132024769019, 2.405074736697, 2.656550056702, 2.974050181765, Om + 3 3.348650106995, 3.936250229165, 4.531475056180, 5.275099654645, Om + 4 6.000000000000, 8*0.0D+00/ Om + DATA Q_Om/ 070820 + 1 6.02059991D-01, 6.02091786D-01, 6.02742673D-01, 6.13415961D-01, Om + 2 6.34000770D-01, 6.75228427D-01, 7.10996329D-01, 7.42418439D-01, Om + 3 7.62247424D-01, 7.73922162D-01, 7.77069282D-01, 7.77955601D-01, Om + 4 7.78114375D-01, 1.46000004D+00, 8*0.0D+00/ Om + DATA TQ_Fm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Fm + DATA Q_Fm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 3.40109992D+00, 19*0.0D+00/ Fm + DATA TQ_Sim/ 070820 + 1 1.000000000000, 2.339650089370, 2.695949894172, 2.928099901407, Sim + 2 3.041149789843, 3.152850102995, 3.259375089017, 3.354974532305, Sim + 3 3.491950195057, 3.627224617358, 3.840275098228, 3.946174932143, Sim + 4 4.058375062902, 4.172299689482, 4.287000266369, 4.525224680157, Sim + 5 4.839650096266, 5.198525060785, 5.511349981834, 5.838599847749, Sim + 6 6.000000000000/ Sim + DATA Q_Sim/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02059993D-01, 6.02068129D-01, Sim + 2 6.02181964D-01, 6.03026074D-01, 6.06569093D-01, 6.15584781D-01, Sim + 3 6.47047197D-01, 7.06819970D-01, 8.43625134D-01, 9.15633584D-01, Sim + 4 9.86218718D-01, 1.04869231D+00, 1.10135456D+00, 1.18103906D+00, Sim + 5 1.24133778D+00, 1.27456368D+00, 1.28808583D+00, 1.29492171D+00, Sim + 6 1.29681478D+00, 1.38900006D+00/ Sim + DATA TQ_Sm/ 070820 + 1 1.000000000000, 1.412649905567, 1.714300151826, 2.024699661135, Sm + 2 2.330900122616, 2.446274951854, 2.554725240714, 2.867050196088, Sm + 3 3.106849941612, 3.404049902373, 3.785074854701, 4.256199930579, Sm + 4 4.775974813865, 5.392950024035, 6.000000000000, 6*0.0D+00/ Sm + DATA Q_Sm/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02060311D-01, 6.02363777D-01, Sm + 2 6.10424418D-01, 6.19710365D-01, 6.32214606D-01, 6.79204387D-01, Sm + 3 7.12729786D-01, 7.41947964D-01, 7.62253122D-01, 7.72640084D-01, Sm + 4 7.76470996D-01, 7.77744170D-01, 7.78050572D-01, 2.07699990D+00, Sm + 5 6*0.0D+00/ Sm + DATA TQ_Clm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Clm + DATA Q_Clm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 3.61700010D+00, 19*0.0D+00/ Clm +C +C Length of idividual temperature grids +C + DATA MTQ/ 2, 20, 13, 2, 21, 15, 2/ +C + DATA FIRST/.TRUE./ +C +C Compute 2nd derivatives for spline interpolation +C + IF(FIRST) THEN + DO 1 I=1,MSPEC + CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) + 1 CONTINUE + FIRST=.FALSE. + ENDIF +C +C Fits are made in log10 of temperatures +C + TLOG=LOG10(TEMP) +C +C Find species name +C + DO 3 II=1,MSPEC + ISPEC=II + IF(ANUM.EQ.ATLIST(II)) THEN +C +C The species is in Barklem's list. +C Find the braketing temperatures for the partition functions. +C + KHI=MTQ(ISPEC) + KLO=1 + 2 CONTINUE + I=(KLO+KHI)/2 + A=TQ(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 2 +C +C Do the interpolation of the partition functions +C + Q_atom=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), + * MTQ(ISPEC),TLOG) + TkeV=kBoleV*TEMP + Q_atom=10.d0**Q_atom + POTION=Q(MTQ(ISPEC)+1,ISPEC) + IT=Const*(2.d0*PARTN)/Q_atom*EXP(-POTION/TkeV)*SQRT(TEMP)* + * TEMP*TEMP + IT=1.D0/IT + BARKLEM=.TRUE. + RETURN + ENDIF + 3 CONTINUE +C +C Species was not found +C + Q_atom=1.D0 + IT=1.D-50 + BARKLEM=.FALSE. + RETURN +C +C End of computer-generated subroutine NEGION + END From e2b33894e30ebf486074c3ecc2b4af765d01d95a Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 16:27:58 +0900 Subject: [PATCH 03/88] cpp update --- src/sme/sme_synth_faster.cpp | 12203 +++++++++++++------------ src/sme/sme_synth_faster.cpp.current | 8196 +++++++++++++++++ src/sme/sme_synth_faster.h | 24 +- 3 files changed, 14481 insertions(+), 5942 deletions(-) create mode 100644 src/sme/sme_synth_faster.cpp.current diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 3baf332..c58c6f2 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -2,58 +2,117 @@ #include #include #include +//#include "/usr/local/rsi/idl/external/export.h" +#include "export.h" #include #include #include "platform.h" #include "sme_synth_faster.h" +//#include + +/* DLL export defintion */ + +#ifdef BUILDING_SME_WIN_DLL + #define SME_DLL __declspec(dllexport) +#else + #define SME_DLL +#endif /* Constants */ #define MAX_OUT_LEN 511 -static char result[MAX_OUT_LEN + 1]; /* leave a space for a '\0' */ +static char result[MAX_OUT_LEN +1]; /* leave a space for a '\0' */ #define MAX_ELEM 100 -#define MOSIZE 288 -#define MUSIZE 77 +#define MOSIZE 288 +#define MUSIZE 77 -#define PI 3.14159265358979e0 -#define SQRTPI 1.7724538509e0 -#define CLIGHT 2.99792458e18 +#define PI 3.14159265358979e0 +#define SQRTPI 1.7724538509e0 +#define CLIGHT 2.99792458e18 #define CLIGHTcm 2.99792458e10 -#define pow10(x) exp(2.30258509299405e0 * (x)) -#define min(a, b) (((a) < (b)) ? (a) : (b)) -#define max(a, b) (((a) > (b)) ? (a) : (b)) -#define round(x) (x >= 0) ? (int)(x + 0.5) : (int)(x - 0.5) +#define pow10(x) exp(2.30258509299405e0*(x)) +#define min(a,b) (((a)<(b))?(a):(b)) +#define max(a,b) (((a)>(b))?(a):(b)) +#define round(x) (x >= 0)?(int)(x+0.5):(int)(x-0.5) + + + +//typedef int IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 2147483647 + + +//typedef short IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 65534 + + +//typedef struct { /* Define string descriptor */ +// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ +// short stype; /* type of string, static or dynamic */ +// char *s; /* Addr of string */ +//} IDL_STRING; /* Useful data */ float ABUND[MAX_ELEM]; -float AMASS[MAX_ELEM] = {0., - 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, - 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, - 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, - 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, - 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, - 92.906, 95.940, 98.906, 101.070, 102.905, 106.400, 107.868, 112.400, - 114.820, 118.690, 121.750, 127.600, 126.905, 131.300, 132.905, 137.340, - 138.906, 140.120, 140.908, 144.240, 146.000, 150.400, 151.960, 157.250, - 158.925, 162.500, 164.930, 167.260, 168.934, 170.040, 174.970, 178.490, - 180.948, 183.850, 186.200, 190.200, 192.200, 195.090, 196.967, 200.590, - 204.370, 207.190, 208.981, 210.000, 210.000, 222.000, 223.000, 226.025, - 227.000, 232.038, 230.040, 238.029, 237.048, 242.000, 242.000, 245.000, - 248.000, 252.000, 253.000}; -char ELEMEN[MAX_ELEM][3] = {" ", - "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", - "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", - "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", - "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", - "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", - "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", - "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; +/* = +{0, 0.911,-1.0506,-10.88,-10.89,-9.44, -3.48, -3.99, -3.11, -7.48, -3.95, + -5.71, -4.46, -5.57, -4.49, -6.59, -4.83, -6.54, -5.48, -6.82, -5.68, + -8.94, -7.05, -8.04, -6.37, -6.65, -4.37, -7.12, -5.79, -7.83, -7.44, + -9.16, -8.63, -9.67, -8.69, -9.41, -8.81, -9.44, -9.14, -9.80, -9.54, + -10.62,-10.12,-20.00,-10.20,-10.92,-10.35,-11.10,-10.18,-10.58,-10.04, + -11.04, -9.80,-10.53, -9.81,-10.92, -9.91,-10.82,-10.49,-11.33,-10.54, + -20.00,-11.04,-11.53,-10.92,-11.94,-10.94,-11.78,-11.11,-12.04,-10.96, + -11.28,-11.16,-11.91,-10.93,-11.77,-10.59,-10.69,-10.24,-11.03,-10.95, + -11.14,-10.19,-11.33,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-11.92, + -20.00,-12.51,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00}; + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", +{0, 12.00, 10.99, 1.16, 1.15, 2.60, 8.55, 7.97, 8.87, 4.56, 8.08, + "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + 6.33, 7.58, 6.47, 7.55, 5.45, 7.33, 5.50, 6.52, 5.12, 6.36, + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + 3.17, 5.02, 4.00, 5.67, 5.39, 7.50, 4.92, 6.25, 4.21, 4.60, + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", + 2.88, 3.41, 2.37, 3.38, 2.63, 3.23, 2.60, 2.97, 2.24, 2.60, + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + 1.42, 1.92, -8.00, 1.84, 1.12, 1.69, 0.94, 1.77, 1.66, 2.00, + "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + 1.00, 2.24, 1.51, 2.23, 1.13, 2.13, 1.17, 1.58, 0.71, 1.50, + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + -8.00, 1.01, 0.51, 1.12, -0.10, 1.14, 0.26, 0.93, 0.00, 1.08, + "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", + 0.76, 0.88, -0.13, 1.11, 0.28, 1.45, 1.35, 1.80, 1.01, 1.17, + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + 0.09, 1.95, 0.71, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, 0.09, + "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es", "TiO" + -8.00, -0.47, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00}; +*/ +float AMASS[MAX_ELEM]={0., + 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, + 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, + 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, + 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, + 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, + 92.906, 95.940, 98.906,101.070,102.905,106.400,107.868,112.400, + 114.820,118.690,121.750,127.600,126.905,131.300,132.905,137.340, + 138.906,140.120,140.908,144.240,146.000,150.400,151.960,157.250, + 158.925,162.500,164.930,167.260,168.934,170.040,174.970,178.490, + 180.948,183.850,186.200,190.200,192.200,195.090,196.967,200.590, + 204.370,207.190,208.981,210.000,210.000,222.000,223.000,226.025, + 227.000,232.038,230.040,238.029,237.048,242.000,242.000,245.000, + 248.000,252.000,253.000}; +char ELEMEN[MAX_ELEM][3]={" ", + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; /* Global static variables and arrays */ @@ -75,7 +134,7 @@ short NRHOX, NRHOX_allocated; short MOTYPE; double TEFF, GRAV, WLSTD, RADIUS; -int NumberSpectralSegments, NLINES, NWAVE_C = 0, *INDX_C = NULL; +int NumberSpectralSegments, NLINES, NWAVE_C=0, *INDX_C=NULL; double WFIRST, WLAST; int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, @@ -84,51 +143,49 @@ int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, /* Global pointers for dynamically allocated arrays */ double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], - RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; + RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], - AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], - SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], - AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; + AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], + SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], + AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; -float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; +float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; double LTE_b[MOSIZE]; double **BNLTE_low, **BNLTE_upp; -int allocated_NLTE_lines = 0; -float **FRACT = NULL, **PARTITION_FUNCTIONS = NULL, - *POTION = NULL, *MOLWEIGHT = NULL; -short *MARK = NULL, *AUTOION = NULL, *IDHEL = NULL; -int *ION = NULL, *ANSTEE = NULL; -double *WLCENT = NULL, *EXCIT = NULL, *GF = NULL, - *GAMRAD = NULL, *GAMQST = NULL, *GAMVW = NULL, *ALMAX = NULL, - *Wlim_left = NULL, *Wlim_right = NULL, VW_scale; -char *SPLIST = NULL, *spname = NULL; -int *SPINDEX = NULL; -int change_byte_order = 0; - -// These are technically constants but need to be variable for the Fortran call -char PATH[512] = DATA_DIR; -int PATHLEN = strlen(PATH); +int allocated_NLTE_lines=0; +float **FRACT=NULL, **PARTITION_FUNCTIONS=NULL, + *POTION=NULL, *MOLWEIGHT=NULL; +short *MARK=NULL, *AUTOION=NULL, *IDHEL=NULL; +int *ION=NULL, *ANSTEE=NULL; +double *WLCENT=NULL, *EXCIT=NULL, *GF=NULL, + *GAMRAD=NULL, *GAMQST=NULL, *GAMVW=NULL, *ALMAX=NULL, + *Wlim_left=NULL, *Wlim_right=NULL, VW_scale; +char *SPLIST=NULL, *spname=NULL; +int *SPINDEX=NULL; +char PATH[512]; +int PATHLEN=0, change_byte_order=0; /* Default OK response */ -const char OK_response = '\0'; +const char OK_response='\0'; /* Consistency flags */ short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, - flagIONIZ, flagCONTIN, lineOPACITIES = 0, flagH2broad = 0, - initNLTE = 0, *flagNLTE; + flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, + initNLTE=0, *flagNLTE; short debug_print; /* Timing variables */ -time_t t_op = 0, t_rt = 0, t_tot = 0; +time_t t_op=0, t_rt=0, t_tot=0; + /* FREE macro to avoid freeing empty pointers The second version below can be used to trace any attempts to @@ -153,52 +210,53 @@ time_t t_op = 0, t_rt = 0, t_tot = 0; // exit(98); \ // } -#define CALLOC(ptr, varlen, vartype) ptr = (vartype *)calloc(varlen, sizeof(vartype)) +#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) -#define FREE(ptr) \ - if (ptr != NULL) \ - { \ - free((char *)ptr); \ - ptr = NULL; \ - } +#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} /* Modules */ -void ALAM(double *); -void CONTOP(double, double *); -void HOP(double *, int, int); -void H2PLOP(double *, int, int); -void HMINOP(double *, int, int); -void HMINOP_old(double *, int, int); -void HRAYOP(double *, int); -void HE1OP(double *, int, int); -void HE1OP_new(double *, int, int); -void HE2OP(double *, int, int); -void HEMIOP(double *, int); -void HERAOP(double *, int); -void COOLOP(double *); +void ALAM(double *); +void CONTOP(double, double *); +void HOP(double *, int, int); +void H2PLOP(double *, int, int); +void HMINOP(double *, int, int); +void HMINOP_old(double *, int, int); +void HRAYOP(double *, int); +void HE1OP(double *, int, int); +void HE1OP_new(double *, int, int); +void HE2OP(double *, int, int); +void HEMIOP(double *, int); +void HERAOP(double *, int); +void COOLOP(double *); double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); double C1OP_new(int), MG1OP_new(int); double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); -void LUKEOP(double *); -void HOTOP(double *); -void ELECOP(double *); -void H2RAOP(double *, int); -int RKINTS(double *, int, double, double, double *, double *, double *, - int, int &, double *, short); -int RKINTS_sph(double rhox[][2 * MOSIZE], int, int NRHOXs[], double, double, - double *, double *, double *, int, int &, - double *, short, int grazing[]); +void LUKEOP(double *); +void HOTOP(double *); +void ELECOP(double *); +void H2RAOP(double *, int); +int RKINTS(double *, int, double, double, double *, double *, double *, + int, int &, double *, short); +int RKINTS_sph(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, double *, int, int &, + double *, short, int grazing[]); double FCINTG(double, double, double *); -void TBINTG(int, double *, double *, double *, double *); -void TBINTG_sph(int, double *, double *, double *, double *, int); -void CENTERINTG(double *, int, int, double *, double *); -void LINEOPAC(int); -void OPMTRX(double, double *, double *, double *, double *, int, int); -void OPMTRXn(double, double *, double *, double *); -void OPMTRX1(int, double *); -void GAMHE(short, double, double, double, double &, double &); +void TBINTG(int, double *, double *, double *, double *); +void TBINTG_sph(int, double *, double *, double *, double *, int); +void CENTERINTG(double *, int, int, double *, double *); +void LINEOPAC(int); +void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRXn(double, double *, double *, double *); +void OPMTRX1(int, double *); +int Contrib_PP(double *, int, double, double, double *, double *, + int, int &, double *, short); +int Contrib_SPH(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, int, int &, double *, short, int grazing[]); +void Contrib_Intens_PP(int, double *, double *, double *, double *); +void Contrib_Intens_SPH(int, double *, double *, double *, double *, int); +void GAMHE(short, double, double, double, double &, double &); double HFNM(int, int); double VCSE1F(double); double VACAIR(double); @@ -208,16 +266,16 @@ double SOFBET(double, double, int, int); extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, double *, int &); -extern "C" int eqcount_(char[][3], char *, int *, int &, int &, int &, int, int); -extern "C" int eqlist_(float *, char[][3], char *, int *, int *, char *, int &, +extern "C" int eqcount_(char [][3], char *, int *, int &, int &, int &, int, int); +extern "C" int eqlist_(float *, char [][3], char *, int *, int *, char *, int &, int &, int &, int &, int, int, int); -extern "C" void eqstat_(int &, float &, float &, float &, float *, char[][3], +extern "C" void eqstat_(int &, float &, float &, float &, float *, char [][3], float *, int &, int *, char *, float *, float *, float *, float *, int &, int &, float &, float &, float &, int &, int, int); -extern "C" void eqpf_(float &, float &, float &, float *, char[][3], - float *, int &, char *, int &, float *, int, int); +extern "C" void eqpf_(float &, float &, float &, float *, char [][3], + float *, int &, char *, int &, float *, int, int); /* H-lines FORTRAN routines */ @@ -227,45 +285,68 @@ extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, float &, float &, float &, float &, char *, int *, int *); +/* IDL entry points */ + +extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ +extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]); /* Get path to SME library */ +extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ +extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]); /* Set van der Waals scaling factor */ +extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]); /* Set flag for H2 molecule */ +extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]); /* Clear flag for H2 molecule */ +extern "C" char const * SME_DLL InputLineList(int n, void *arg[]); /* Read in line list */ +extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]); /* Return line list */ +extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]); /* Change line list parameters */ +extern "C" char const * SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ +extern "C" char const * SME_DLL InputDepartureCoefficients(int n, void *arg[]); +extern "C" char const * SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for + specific line */ +extern "C" char const * SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ +extern "C" char const * SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ +extern "C" char const * SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ +extern "C" char const * SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ +extern "C" char const * SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ +extern "C" char const * SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ +extern "C" char const * SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ +extern "C" char const * SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ +extern "C" char const * SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ +extern "C" char const * SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ +extern "C" char const * SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ +extern "C" char const * SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ +extern "C" char const * SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" char const * SME_DLL Contribution_functions(int n, void *arg[]); /*Compute the contribution functions */ + /* Code */ char *ByteSwap(char *s, int n) { - char c; - int i, j; + char c; int i, j; - for (i = 0, j = n - 1; i < n / 2; i++, j--) + for(i=0, j=n-1; i= i; j--) - if (isspace(s[j])) - s[j] = '\0'; - return s + i; + int i, j, l=strlen(s); + for(i=0; i=i; j--) if(isspace(s[j])) s[j]='\0'; + return s+i; } int compress(char *target, char *source) { - /* +/* This funcion copies string "source" to string "target" elliminating all white spaces (space, tab, NL). All other characters are moved to the left, so normally "target" has the same or smaller length than @@ -276,13 +357,10 @@ int compress(char *target, char *source) LAST UPDATE: October 24, 1994 C++ Version: October 25, 1994 - */ - int s = 0, t = 0; - do - if (!isspace(source[s])) - target[t++] = source[s]; - while (source[s++] != '\0'); - return t - 1; +*/ + int s=0, t=0; + do if(!isspace(source[s])) target[t++]=source[s]; while(source[s++] != '\0'); + return t-1; } extern "C" int SME_DLL GetNLINES() @@ -300,12 +378,6 @@ extern "C" char *SME_DLL GetSPNAME() return spname; } -extern "C" char const *SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ -{ - sprintf(result, "SME Library version: %s, %s", VERSION, PLATFORM); - return result; -} - extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Return SME library version */ { sprintf(result, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); @@ -318,89 +390,83 @@ extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) return result; } -/* - Set SME library datafile location - If smelib was installed using make install the default location should point to the data files already -*/ -extern "C" char const *SME_DLL SetLibraryPath(int n, void *arg[]) +extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ +{ + snprintf(result, 511, "SME Library version: 6.11, February 2025, %s", PLATFORM); + + return result; +} + +extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]) /* Return SME library version */ { - PATHLEN = 0; - if (n == 1) - { - PATHLEN = (*(IDL_STRING *)arg[0]).slen; - strncpy(PATH, (*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ - PATH[PATHLEN] = '\0'; - change_byte_order = 1; - change_byte_order = (*((char *)(&change_byte_order))) ? 0 : 1; /* Check if big-endian than need to change byte order */ + PATHLEN=0; + if(n==1) + { + PATHLEN=(*(IDL_STRING *)arg[0]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ return &OK_response; } - strcpy(result, "No path was specified"); + strncpy(result, "No path was specified", 511); return result; } -extern "C" char const *SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ { int i; - if (n < 2) - { - strcpy(result, "Only one argument found"); - return result; - } - if (flagWLRANGE) + if(n<2) {strncpy(result, "Only one argument found", 511); return result;} + if(flagWLRANGE) { - if (fabs(WFIRST - *(double *)arg[0]) < 1.e-3 && - fabs(WLAST - *(double *)arg[1]) < 1.e-3) - return &OK_response; + if(fabs(WFIRST- *(double *)arg[0])<1.e-3 && + fabs(WLAST - *(double *)arg[1])<1.e-3) return &OK_response; } - WFIRST = *(double *)arg[0]; - WLAST = *(double *)arg[1]; - if (WFIRST >= WLAST || WFIRST <= 0.0 || WLAST <= 0.) + WFIRST=*(double *)arg[0]; + WLAST =*(double *)arg[1]; + if(WFIRST>=WLAST || WFIRST<=0.0 || WLAST<=0.) { - flagWLRANGE = 0; - strcpy(result, "Wrong wavelength range"); + flagWLRANGE=0; + strncpy(result, "Wrong wavelength range", 511); return result; } else { - flagWLRANGE = 1; - flagCONTIN = 0; + flagWLRANGE=1; + flagCONTIN=0; return &OK_response; } } -extern "C" char const *SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ { - if (n < 1) - { - strcpy(result, "Not enough arguments"); - return result; - } - VW_scale = *(double *)arg[0]; - VW_scale = fabs(VW_scale); + if(n<1) {strncpy(result, "Not enough arguments", 511); return result;} + VW_scale=*(double *)arg[0]; VW_scale=fabs(VW_scale); return &OK_response; } -extern "C" char const *SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ +extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ { - flagH2broad = 1; + flagH2broad=1; return &OK_response; } -extern "C" char const *SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ +extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ { - flagH2broad = 0; + flagH2broad=0; return &OK_response; } -extern "C" char const *SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ { short l; int LINE, i; IDL_STRING *a0; double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; - /* + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; +/* FILE *file11; */ +/* NLINES - NUMBERS OF SPECTRAL LINES; For each line: ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) @@ -410,233 +476,206 @@ extern "C" char const *SME_DLL InputLineList(int n, void *arg[]) /* Read in line GAMRAD - RADIATION DAMPING (C1); GAMQST - QUADRATIC STARK DUMPING (C4); GAMVW - VAN DER WAALS DUMPING (C6); - */ - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - if (flagLINELIST) - { - if (spname != NULL) - FREE(spname); - if (SPINDEX != NULL) - FREE(SPINDEX); - if (ION != NULL) - FREE(ION); - if (MARK != NULL) - FREE(MARK); - if (AUTOION != NULL) - FREE(AUTOION); - if (WLCENT != NULL) - FREE(WLCENT); - if (EXCIT != NULL) - FREE(EXCIT); - if (GF != NULL) - FREE(GF); - if (GAMRAD != NULL) - FREE(GAMRAD); - if (GAMQST != NULL) - FREE(GAMQST); - if (GAMVW != NULL) - FREE(GAMVW); - if (ANSTEE != NULL) - FREE(ANSTEE); - if (IDHEL != NULL) - FREE(IDHEL); - if (ALMAX != NULL) - FREE(ALMAX); - if (Wlim_left != NULL) - FREE(Wlim_left); - if (Wlim_right != NULL) - FREE(Wlim_right); - flagLINELIST = 0; - } - - if (lineOPACITIES) - { - for (i = 0; i < NRHOX; i++) +*/ + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + if(flagLINELIST) + { + if(spname !=NULL) FREE(spname); + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + } + + if(lineOPACITIES) + { + for(i=0;i a3[LINE + 1]) /* Check that central wavelength are monotoneously increasing */ + if(a3[LINE]>a3[LINE+1]) /* Check that central wavelength are monotoneously increasing */ { - flagLINELIST = 0; - strcpy(result, "Line list is not sorted in wavelength ascending order"); + flagLINELIST=0; + strncpy(result, "Line list is not sorted in wavelength ascending order", 511); return result; } } - CALLOC(spname, NLINES * 8, char); - CALLOC(SPINDEX, NLINES, int); - CALLOC(ION, NLINES, int); - CALLOC(MARK, NLINES, short); - CALLOC(AUTOION, NLINES, short); - CALLOC(WLCENT, NLINES, double); - CALLOC(EXCIT, NLINES, double); - CALLOC(GF, NLINES, double); - CALLOC(GAMRAD, NLINES, double); - CALLOC(GAMQST, NLINES, double); - CALLOC(GAMVW, NLINES, double); - CALLOC(ANSTEE, NLINES, int); - CALLOC(IDHEL, NLINES, short); - CALLOC(ALMAX, NLINES, double); - CALLOC(Wlim_left, NLINES, double); +// spname= (char *)calloc(NLINES, 8); +// SPINDEX= (int *)calloc(NLINES, sizeof(int)); +// ION= (int *)calloc(NLINES, sizeof(int)); +// MARK= (short *)calloc(NLINES, sizeof(short)); +// AUTOION= (short *)calloc(NLINES, sizeof(short)); +// WLCENT= (double *)calloc(NLINES, sizeof(double)); +// EXCIT= (double *)calloc(NLINES, sizeof(double)); +// GF= (double *)calloc(NLINES, sizeof(double)); +// GAMRAD= (double *)calloc(NLINES, sizeof(double)); +// GAMQST= (double *)calloc(NLINES, sizeof(double)); +// GAMVW= (double *)calloc(NLINES, sizeof(double)); +// ANSTEE= (int *)calloc(NLINES, sizeof(int)); +// IDHEL = (short *)calloc(NLINES, sizeof(short)); +// ALMAX= (double *)calloc(NLINES, sizeof(double)); +// Wlim_left =(double *)calloc(NLINES, sizeof(double)); +// Wlim_right=(double *)calloc(NLINES, sizeof(double)); + + CALLOC(spname, NLINES*8, char); + CALLOC(SPINDEX, NLINES, int); + CALLOC(ION, NLINES, int); + CALLOC(MARK, NLINES, short); + CALLOC(AUTOION, NLINES, short); + CALLOC(WLCENT, NLINES, double); + CALLOC(EXCIT, NLINES, double); + CALLOC(GF, NLINES, double); + CALLOC(GAMRAD, NLINES, double); + CALLOC(GAMQST, NLINES, double); + CALLOC(GAMVW, NLINES, double); + CALLOC(ANSTEE, NLINES, int); + CALLOC(IDHEL, NLINES, short); + CALLOC(ALMAX, NLINES, double); + CALLOC(Wlim_left, NLINES, double); CALLOC(Wlim_right, NLINES, double); - if (Wlim_right == NULL) + if(Wlim_right==NULL) { - if (spname != NULL) + if(spname !=NULL) { FREE(spname); } - if (SPINDEX != NULL) - FREE(SPINDEX); - if (ION != NULL) - FREE(ION); - if (MARK != NULL) - FREE(MARK); - if (AUTOION != NULL) - FREE(AUTOION); - if (WLCENT != NULL) - FREE(WLCENT); - if (EXCIT != NULL) - FREE(EXCIT); - if (GF != NULL) - FREE(GF); - if (GAMRAD != NULL) - FREE(GAMRAD); - if (GAMQST != NULL) - FREE(GAMQST); - if (GAMVW != NULL) - FREE(GAMVW); - if (ANSTEE != NULL) - FREE(ANSTEE); - if (IDHEL != NULL) - FREE(IDHEL); - if (ALMAX != NULL) - FREE(ALMAX); - if (Wlim_left != NULL) - FREE(Wlim_left); - if (Wlim_right != NULL) - FREE(Wlim_right); - flagLINELIST = 0; - strcpy(result, "Not enough memory"); + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + strncpy(result, "Not enough memory", 511); return result; } - a0 = (IDL_STRING *)arg[1]; /* Pointer to the list of species */ - a1 = (double *)arg[2]; /* Setup pointers to line parameters */ - a2 = a1 + NLINES; - a3 = a2 + NLINES; - a4 = a3 + NLINES; - a5 = a4 + NLINES; - a6 = a5 + NLINES; - a7 = a6 + NLINES; - a8 = a7 + NLINES; + a0=(IDL_STRING *)arg[1]; /* Pointer to the list of species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NLINES; + a3=a2+NLINES; + a4=a3+NLINES; + a5=a4+NLINES; + a6=a5+NLINES; + a7=a6+NLINES; + a8=a7+NLINES; - VW_scale = 1; - for (LINE = 0; LINE < NLINES; LINE++) + VW_scale=1; +/* file11=fopen("lines.log","wt"); */ + for(LINE=0; LINE 100.) - EXCIT[LINE] = EXCIT[LINE] / 8065.544; - if (GAMRAD[LINE] < 20. && GAMRAD[LINE] > 0.) - GAMRAD[LINE] = pow10(GAMRAD[LINE]); - GRLG10 = 0.; - if (GAMRAD[LINE] > 0.) - GRLG10 = log10(GAMRAD[LINE]); - if (strncmp(spname + 8 * LINE, "H 1", 3)) /* Non-Hydrogen line */ + memcpy(spname+8*LINE, a0[LINE].s, a0[LINE].slen); + if(a0[LINE].slen<8) for(l=a0[LINE].slen; l<8; l++) spname[8*LINE+l]=' '; +// ION[LINE] =(int)a2[LINE]; /* Ionization */ + for(l=0; l100.) EXCIT[LINE]=EXCIT[LINE]/8065.544; + if(GAMRAD[LINE]<20. && GAMRAD[LINE]>0.) GAMRAD[LINE]=pow10(GAMRAD[LINE]); + GRLG10=0.; + if(GAMRAD[LINE]>0.) GRLG10=log10(GAMRAD[LINE]); + if(strncmp(spname+8*LINE, "H 1", 3)) /* Non-Hydrogen line */ { - if (GAMQST[LINE] < 0.) - GAMQST[LINE] = pow10(GAMQST[LINE]); - GSLG10 = 0.; - if (GAMQST[LINE] > 0.) - GSLG10 = log10(GAMQST[LINE]); - if (GAMVW[LINE] < 0.) - { - GAMVW[LINE] = pow10(GAMVW[LINE]); - GWLG10 = 0.; - if (GAMVW[LINE] > 0.) - GWLG10 = log10(GAMVW[LINE]); - ANSTEE[LINE] = 0; - } - else if (GAMVW[LINE] > 10.) + if(GAMQST[LINE]<0.) GAMQST[LINE]=pow10(GAMQST[LINE]); + GSLG10=0.; + if(GAMQST[LINE]>0.) GSLG10=log10(GAMQST[LINE]); + if(GAMVW[LINE] <0.) { - GWLG10 = 0.; - ANSTEE[LINE] = 1; + GAMVW[LINE]=pow10(GAMVW[LINE]); + GWLG10=0.; + if(GAMVW[LINE] >0.) GWLG10=log10(GAMVW[LINE]); + ANSTEE[LINE]=0; } - else + else if(GAMVW[LINE]>10.) { - // GAMVW between 0 and 10 - ANSTEE[LINE] = 0; + GWLG10=0.; + ANSTEE[LINE]=1; } } else /* For hydrogen lines GAMQST & GAMVW have special meaning */ { int nLO, nUP; - nLO = GSLG10 = GAMQST[LINE]; - nUP = GWLG10 = GAMVW[LINE]; - if (nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. + nLO=GSLG10=GAMQST[LINE]; + nUP=GWLG10=GAMVW[LINE]; + if(nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. { - printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", - WLCENT[LINE]); - printf("n_lower=%d, n_upper=%d\n", nLO, nUP); - MARK[LINE] = 2; + printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", + WLCENT[LINE]); + printf("n_lower=%d, n_upper=%d\n", nLO, nUP); + MARK[LINE]=2; } } - GF[LINE] = pow10(GFLOG); +/* + printf("%10.4f, '%4s', %f, %f, %f, %f, %f %d\n", + WLCENT[LINE],Terminator(spname+8*LINE,8),EXCIT[LINE], + GFLOG,GRLG10,GSLG10,GWLG10,ION[LINE]); +*/ + GF[LINE]=pow10(GFLOG); +// ION[LINE]--; /* ION for neutrals should be 1 */ } - flagLINELIST = 1; +/* fclose(file11); */ + flagLINELIST=1; return &OK_response; } -extern "C" char const *SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ +extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ { int LINE, Nlines; +/* double GRLG10, GSLG10, GWLG10; */ double *a1; - /* +/* NLINES - NUMBERS OF SPECTRAL LINES; For each line: GAMRAD - RADIATION DAMPING (C1); @@ -644,57 +683,47 @@ extern "C" char const *SME_DLL OutputLineList(int n, void *arg[]) /* Return line GAMVW - VAN DER WAALS DUMPING (C6); */ - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - if (!flagLINELIST) + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list", 511); return result;} + Nlines=*(int *)arg[0]; + if(NLINES<1) { - strcpy(result, "No line list"); + flagLINELIST=0; + strncpy(result, "No line list", 511); return result; } - Nlines = *(int *)arg[0]; - if (NLINES < 1) - { - flagLINELIST = 0; - strcpy(result, "No line list"); - return result; - } - a1 = (double *)arg[1]; + a1=(double *)arg[1]; - for (LINE = 0; LINE < min(Nlines, NLINES); LINE++) + for(LINE=0; LINE 0.) ? log10(GAMRAD[LINE]) : 0.; /* Radiative damping */ - if (strncmp(spname + 8 * LINE, "H ", 2)) /* Non-Hydrogen line */ + a1[6*LINE ]=WLCENT[LINE]; + a1[6*LINE+1]=GF[LINE]; + a1[6*LINE+2]=EXCIT[LINE]; + a1[6*LINE+3]=(GAMRAD[LINE]>0.)?log10(GAMRAD[LINE]):0.; /* Radiative damping */ + if(strncmp(spname+8*LINE, "H ", 2)) /* Non-Hydrogen line */ { - a1[6 * LINE + 4] = (GAMQST[LINE] > 0.) ? log10(GAMQST[LINE]) : 0.; /* Stark damping */ - a1[6 * LINE + 5] = (GAMVW[LINE] > 0. && - GAMVW[LINE] < 5.) - ? log10(GAMVW[LINE]) - : GAMVW[LINE]; /* Van der Waals damping */ + a1[6*LINE+4]=(GAMQST[LINE]>0.)?log10(GAMQST[LINE]):0.; /* Stark damping */ + a1[6*LINE+5]=(GAMVW[LINE] >0.&& + GAMVW[LINE]<5.)?log10(GAMVW[LINE]):GAMVW[LINE]; /* Van der Waals damping */ } - else /* Hydrogen line */ + else /* Hydrogen line */ { - a1[6 * LINE + 4] = GAMQST[LINE]; /* Stark damping */ - a1[6 * LINE + 5] = GAMVW[LINE]; /* Van der Waals damping */ + a1[6*LINE+4]=GAMQST[LINE]; /* Stark damping */ + a1[6*LINE+5]=GAMVW[LINE]; /* Van der Waals damping */ } } return &OK_response; } -extern "C" char const *SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ +extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ { static char ERRMES[60]; char tmpname[8]; short LINE, NUPDTE, *INDEX; double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; IDL_STRING *a0; - /* +/* NUPDTE - NUMBERS OF SPECTRAL LINES; INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; For each line: @@ -707,103 +736,93 @@ extern "C" char const *SME_DLL UpdateLineList(int n, void *arg[]) /* Change line GAMVW - VAN DER WAALS DUMPING (C6). */ - if (n < 4) + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) { - strcpy(result, "Not enough arguments"); + strncpy(result, "Line list was not set. Cannot update.", 511); return result; } - if (!flagLINELIST) - { - strcpy(result, "Line list was not set. Cannot update."); - return result; - } - NUPDTE = *(short *)arg[0]; - if (NUPDTE < 1) - return &OK_response; - - a0 = (IDL_STRING *)arg[1]; /* Setup pointers for species */ - a1 = (double *)arg[2]; /* Setup pointers to line parameters */ - a2 = a1 + NUPDTE; - a3 = a2 + NUPDTE; - a4 = a3 + NUPDTE; - a5 = a4 + NUPDTE; - a6 = a5 + NUPDTE; - a7 = a6 + NUPDTE; - a8 = a7 + NUPDTE; - INDEX = (short *)arg[3]; - for (LINE = 0; LINE < NUPDTE; LINE++) + NUPDTE=*(short *)arg[0]; + if(NUPDTE<1) return &OK_response; + + a0=(IDL_STRING *)arg[1]; /* Setup pointers for species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NUPDTE; + a3=a2+NUPDTE; + a4=a3+NUPDTE; + a5=a4+NUPDTE; + a6=a5+NUPDTE; + a7=a6+NUPDTE; + a8=a7+NUPDTE; + INDEX=(short *)arg[3]; + for(LINE=0; LINE= NLINES) + i=INDEX[LINE]; + if(i<0 || i>=NLINES) { - strcpy(result, "Replacement index is out of range"); + strncpy(result, "Replacement index is out of range", 511); return result; } - /* spname will be passed to FORTRAN, so no trailing +/* spname will be passed to FORTRAN, so no trailing zero's, fixed length padded with spaces instead */ memcpy(tmpname, a0[LINE].s, a0[LINE].slen); - if (a0[LINE].slen < 8) - for (l = a0[LINE].slen; l < 8; l++) - tmpname[l] = ' '; - WW = a3[LINE]; /* Wavelength */ - EXC = a4[LINE]; - if (EXC > 100.) - EXC /= 8065.544; /* Excitation */ - - /* Make sure we are talking about the same line. + if(a0[LINE].slen<8) for(l=a0[LINE].slen; l<8; l++) tmpname[l]=' '; + WW =a3[LINE]; /* Wavelength */ + EXC=a4[LINE]; if(EXC>100.) EXC/=8065.544; /* Excitation */ + +/* Make sure we are talking about the same line. Check species name and excitation potential */ - if (strncmp(spname + 8 * i, tmpname, 8) || fabs(EXC - EXCIT[i]) > 0.005) + if(strncmp(spname+8*i, tmpname, 8) || fabs(EXC-EXCIT[i])>0.005) { - sprintf(ERRMES, "Attempt to replace line %d with another line", i); + snprintf(ERRMES, 59, "Attempt to replace line %d with another line", i); printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); - printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname + 8 * i, EXCIT[i], - log10(GF[i])); + printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname+8*i, EXCIT[i], + log10(GF[i])); return ERRMES; } - WLCENT[i] = WW; - GFLOG = a5[LINE]; - GAMRAD[i] = a6[LINE]; - GAMQST[i] = a7[LINE]; - GAMVW[i] = a8[LINE]; - if (GAMRAD[i] < 20. && GAMRAD[i] > 0.) - GAMRAD[i] = pow10(GAMRAD[i]); - GRLG10 = 0.; - if (GAMRAD[i] > 0.) - GRLG10 = log10(GAMRAD[i]); - if (strncmp(spname + 8 * i, "H ", 2)) /* Non-Hydrogen line */ + WLCENT[i]=WW; + GFLOG =a5[LINE]; + GAMRAD[i]=a6[LINE]; + GAMQST[i]=a7[LINE]; + GAMVW[i] =a8[LINE]; + if(GAMRAD[i]<20. && GAMRAD[i]>0.) GAMRAD[i]=pow10(GAMRAD[i]); + GRLG10=0.; + if(GAMRAD[i]>0.) GRLG10=log10(GAMRAD[i]); + if(strncmp(spname+8*i, "H ", 2)) /* Non-Hydrogen line */ { - if (GAMQST[i] < 0.) - GAMQST[i] = pow10(GAMQST[i]); - GSLG10 = 0.; - if (GAMQST[i] > 0.) - GSLG10 = log10(GAMQST[i]); - if (GAMVW[i] < 0.) - GAMVW[i] = pow10(GAMVW[i]); - GWLG10 = 0.; - if (GAMVW[i] > 0.) - GWLG10 = log10(GAMVW[i]); + if(GAMQST[i]<0.) GAMQST[i]=pow10(GAMQST[i]); + GSLG10=0.; + if(GAMQST[i]>0.) GSLG10=log10(GAMQST[i]); + if(GAMVW[i] <0.) GAMVW[i]=pow10(GAMVW[i]); + GWLG10=0.; + if(GAMVW[i] >0.) GWLG10=log10(GAMVW[i]); } - else /* For hydrogen lines this parameters have special meaning */ + else /* For hydrogen lines this parameters have special meaning */ { - GSLG10 = GAMQST[i]; - GWLG10 = GAMVW[i]; + GSLG10=GAMQST[i]; + GWLG10=GAMVW[i]; } - GF[i] = pow10(GFLOG); - MARK[i] = -1; /* Mark line for is unknown in terms of opacity contribution */ - Wlim_left[i] = max(WLCENT[i] - 1000., 0.); /* Initialize line contribution limits */ - Wlim_right[i] = min(WLCENT[i] + 1000., 20000000.); + GF[i]=pow10(GFLOG); + MARK[i]=-1; /* Mark line for is unknown in terms of opacity contribution */ + Wlim_left [i]=max(WLCENT[i]-1000., 0.); /* Initialize line contribution limits */ + Wlim_right[i]=min(WLCENT[i]+1000., 20000000.); } return &OK_response; } -extern "C" char const *SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ +/* TWO TYPES OF INTERPOLATION (SEE COMMENTS IN "RATIO") */ + +//#define XINTEF(UU,VV,WW) VV+(VV-UU)*DTAU1+(WW-VV)*DTAU2 +//#define XINTER(UU,VV,WW) UU+(VV-UU)*DTAU1+(WW-VV)*DTAU2 + +extern "C" char const * SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ { int IM, im, i, arg_offset; short *ifop, l; @@ -813,16 +832,12 @@ extern "C" char const *SME_DLL InputModel(int n, void *arg[]) /* Read in model a double *a1, *a2, *a3, *a4, *a5, *a6, *a7; int L; - if (n < 12) - { - strcpy(result, "Not enough arguments"); - return result; - } + if(n<12) {strncpy(result, "Not enough arguments", 511); return result;} - // Free invalidated arrays - if (lineOPACITIES) +// Free invalidated arrays + if(lineOPACITIES) { - for (L = 0; L < NRHOX; L++) + for(L=0;L MOSIZE) + NRHOX=*(short *)arg[0]; + if(NRHOX>MOSIZE) { - sprintf(result, "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); + snprintf(result, 511, + "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); return result; } + + TEFF =*(double *)arg[1]; + GRAV =*(double *)arg[2]; + WLSTD=*(double *)arg[3]; - TEFF = *(double *)arg[1]; - GRAV = *(double *)arg[2]; - WLSTD = *(double *)arg[3]; - - s = (IDL_STRING *)arg[4]; - l = min(4, s->slen); - strncpy(motype, s->s, l); - motype[l] = 0; - for (i = 0; i < strlen(motype); i++) - motype[i] = toupper(motype[i]); + s=(IDL_STRING *)arg[4]; l=min(4,s->slen); + strncpy(motype, s->s, l); motype[l]=0; + for(i=0; i= allocated_NLTE_lines) + b=(double *)arg[0]; + line=*(int *)arg[1]; + + if(line<0 || line >=allocated_NLTE_lines) { - strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); return result; } - if (flagNLTE[line]) + if(flagNLTE[line]) { FREE(BNLTE_low[line]); FREE(BNLTE_upp[line]); +// flagNLTE[line]=0; } - + CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays CALLOC(BNLTE_upp[line], NRHOX, double); - for (im = 0; im < NRHOX; im++) // Copy departure coefficients + for(im=0; im= NLINES) + line =*(int *)arg[2]; + if(line<0 || line >=NLINES) { - strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); return result; } - b = (double *)arg[0]; - nrhox = *(int *)arg[1]; + b =(double *)arg[0]; + nrhox=*(int *)arg[1]; - if (flagNLTE[line]) + if(flagNLTE[line]) { - for (im = 0; im < min(nrhox, NRHOX); im++) + for(im=0; im=0.)?a[i-1]:pow10(a[i-1]); +// ABUND[i]=(ABUND[i]>1.)?1.:ABUND[i]; +// ABUND[i]=(ABUND[i]<0.)?0.:ABUND[i]; } - a = (double *)arg[0]; - for (i = 1; i < MAX_ELEM; i++) + flagABUND=1; +/* + if(flagIONIZ && flagMODEL) { - ABUND[i] = (a[i - 1] >= 0.) ? a[i - 1] : pow10(a[i - 1]); + short I, K; + for(I=1; I 0) - { - if ((MOTYPE != 0 && n < 3) || - (MOTYPE == 0 && n < 4)) - { - strcpy(result, "Opacity: Not enough arguments"); - return result; - } - } - if (!flagMODEL) - { - strcpy(result, "Model atmosphere not set"); - return result; - } - if (!flagWLRANGE) + if(n>0) { - strcpy(result, "Wavelength interval was not specified"); - return result; + if((MOTYPE!=0 && n<3) || + (MOTYPE==0 && n<4)) {strncpy(result, "Opacity: Not enough arguments", 511); return result;} } - if (!flagABUND) + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagWLRANGE) { - strcpy(result, "Abundances were not set"); - return result; + strncpy(result, "Wavelength interval was not specified", 511); return result; } + if(!flagABUND) {strncpy(result, "Abundances were not set", 511); return result;} - if (!flagIONIZ) + if(!flagIONIZ) { - strcpy(result, "Molecular-ionization equilibrium was not computed"); + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); return result; } - flagCONTIN = 0; + flagCONTIN=0; - // Continuous opacity at the red edge +// Continuous opacity at the red edge CONTOP(WLAST, COPRED); - if (MOTYPE == 0) - CONTOP(WLSTD, COPSTD); // Compute special opacity vector + if(MOTYPE==0) CONTOP(WLSTD, COPSTD); // Compute special opacity vector + +// printf("Wfirst=%g, Wlast=%g, N_wave=%d\n", WFIRST, WLAST, NWAVE_C); - // Continuous opacity at the blue edge +// Continuous opacity at the blue edge CONTOP(WFIRST, COPBLU); - if (n >= 3) + if(n>=3) { - i = *(short *)arg[0]; /* Length of IDL arrays */ - nrhox = min(NRHOX, i); - a1 = (double *)arg[1]; - a2 = (double *)arg[2]; - if (MOTYPE == 0) - a3 = (double *)arg[3]; - for (i = 0; i < nrhox; i++) + i=*(short *)arg[0]; /* Length of IDL arrays */ + nrhox=min(NRHOX, i); + a1=(double *)arg[1]; + a2=(double *)arg[2]; + if(MOTYPE==0) a3=(double *)arg[3]; + for(i=0; i= 4 && MOTYPE == 0) - a3[i] = COPSTD[i]; + a1[i]=COPBLU[i]; + a2[i]=COPRED[i]; + if(n>=4 && MOTYPE==0) a3[i]=COPSTD[i]; } } - flagCONTIN = 1; + flagCONTIN=1; return &OK_response; } void CONTOP(double WLCONT, double *opacity) { - /* This subroutine computes the continuous opacity vector for one +/* This subroutine computes the continuous opacity vector for one or two wavelengths. AUTHOR: N.Piskunov @@ -1221,120 +1226,128 @@ void CONTOP(double WLCONT, double *opacity) double FREQ15; int j; - FREQ = 2.997925e18 / WLCONT; - FREQLG = log(FREQ); - for (j = 0; j < NRHOX; j++) + FREQ=2.997925e18/WLCONT; + FREQLG=log(FREQ); + for(j=0; j= XOLD[IOLD]) + while(XNEW[INEW]>=XOLD[IOLD]) { - if (IOLD == NOLD - 1) - break; + if(IOLD==NOLD-1) break; IOLD++; } - YNEW[INEW] = YOLD[IOLD - 1] + (YOLD[IOLD] - YOLD[IOLD - 1]) / - (XOLD[IOLD] - XOLD[IOLD - 1]) * - (XNEW[INEW] - XOLD[IOLD - 1]); + YNEW[INEW]=YOLD[IOLD-1]+(YOLD[IOLD]-YOLD[IOLD-1])/ + (XOLD[IOLD]-XOLD[IOLD-1])* + (XNEW[INEW]-XOLD[IOLD-1]); } return; } @@ -1365,525 +1377,512 @@ int MAP1(double XOLD[], double FOLD[], int NOLD, int L, L1, L2, LL, K; double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; - L = 1; - LL = -1; - CFOR = BFOR = AFOR = 0.; - for (K = 0; K < NNEW; K++) + L=1; + LL=-1; + CFOR=BFOR=AFOR=0.; + for(K=0; K 2) + if(L>2) { - L1 = L - 1; - if (L <= LL + 1 && (L != 2 || L != 3)) + L1=L-1; + if(L<=LL+1 && (L!=2 || L!=3)) { - CBAC = CFOR; - BBAC = BFOR; - ABAC = AFOR; + CBAC=CFOR; + BBAC=BFOR; + ABAC=AFOR; } else { - L2 = L - 2; - D = (FOLD[L1] - FOLD[L2]) / (XOLD[L1] - XOLD[L2]); - CBAC = FOLD[L] / ((XOLD[L] - XOLD[L1]) * (XOLD[L] - XOLD[L2])) + - (FOLD[L2] / (XOLD[L] - XOLD[L2]) - FOLD[L1] / (XOLD[L] - XOLD[L1])) / - (XOLD[L1] - XOLD[L2]); - BBAC = D - (XOLD[L1] + XOLD[L2]) * CBAC; - ABAC = FOLD[L2] - XOLD[L2] * D + XOLD[L1] * XOLD[L2] * CBAC; + L2=L-2; + D=(FOLD[L1]-FOLD[L2])/(XOLD[L1]-XOLD[L2]); + CBAC= FOLD[L ]/((XOLD[L ]-XOLD[L1])*(XOLD[L]-XOLD[L2]))+ + (FOLD[L2]/ (XOLD[L ]-XOLD[L2])-FOLD[L1]/(XOLD[L]-XOLD[L1]))/ + (XOLD[L1]-XOLD[L2]); + BBAC=D-(XOLD[L1]+XOLD[L2])*CBAC; + ABAC=FOLD[L2]-XOLD[L2]*D+XOLD[L1]*XOLD[L2]*CBAC; } - if (L == NOLD) + if(L==NOLD) { - C = CBAC; - B = BBAC; - A = ABAC; - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + C=CBAC; + B=BBAC; + A=ABAC; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; continue; } - D = (FOLD[L] - FOLD[L1]) / (XOLD[L] - XOLD[L1]); - CFOR = FOLD[L + 1] / ((XOLD[L + 1] - XOLD[L]) * (XOLD[L + 1] - XOLD[L1])) + - (FOLD[L1] / (XOLD[L + 1] - XOLD[L1]) - FOLD[L] / (XOLD[L + 1] - XOLD[L])) / - (XOLD[L] - XOLD[L1]); - BFOR = D - (XOLD[L] + XOLD[L1]) * CFOR; - AFOR = FOLD[L1] - XOLD[L1] * D + XOLD[L] * XOLD[L1] * CFOR; - WT = 0.; - if (fabs(CFOR) != 0.) - WT = fabs(CFOR) / (fabs(CFOR) + fabs(CBAC)); - A = AFOR + WT * (ABAC - AFOR); - B = BFOR + WT * (BBAC - BFOR); - C = CFOR + WT * (CBAC - CFOR); - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + D=(FOLD[L]-FOLD[L1])/(XOLD[L]-XOLD[L1]); + CFOR= FOLD[L+1]/((XOLD[L+1]-XOLD[L ])*(XOLD[L+1]-XOLD[L1]))+ + (FOLD[L1 ]/ (XOLD[L+1]-XOLD[L1])-FOLD[L]/(XOLD[L+1]-XOLD[L]))/ + (XOLD[L ]-XOLD[L1]); + BFOR=D-(XOLD[L]+XOLD[L1])*CFOR; + AFOR=FOLD[L1]-XOLD[L1]*D+XOLD[L]*XOLD[L1]*CFOR; + WT=0.; + if(fabs(CFOR)!=0.) WT=fabs(CFOR)/(fabs(CFOR)+fabs(CBAC)); + A=AFOR+WT*(ABAC-AFOR); + B=BFOR+WT*(BBAC-BFOR); + C=CFOR+WT*(CBAC-CFOR); + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; } else { - L = min(NOLD - 1, L); - C = 0.; - B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); - A = FOLD[L] - XOLD[L] * B; - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + L=min(NOLD-1, L); + C=0.; + B=(FOLD[L]-FOLD[L-1])/(XOLD[L]-XOLD[L-1]); + A=FOLD[L]-XOLD[L]*B; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; } } - return LL - 1; + return LL-1; } double XKARZAS(double FREQ, double ZEFF2, int N, int L) { - // Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. - static float XN[15][29] = - {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - {-31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 - -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, - -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, - -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, - -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, - -16.879127, -16.869826, -16.863085, -16.857754}, - {-32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 - -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, - -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, - -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, - -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, - -16.714935, -16.693926, -16.678663, -16.666369}, - {-33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 - -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, - -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, - -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, - -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, - -16.619216, -16.582315, -16.555295, -16.533276}, - {-33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 - -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, - -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, - -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, - -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, - -16.563827, -16.507488, -16.465627, -16.431184}, - {-34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 - -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, - -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, - -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, - -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, - -16.536084, -16.457331, -16.397931, -16.348398}, - {-34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 - -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, - -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, - -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, - -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, - -16.528798, -16.425342, -16.345983, -16.278790}, - {-34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 - -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, - -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, - -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, - -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, - -16.537235, -16.407454, -16.306014, -16.218699}, - {-35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 - -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, - -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, - -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, - -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, - -16.558183, -16.401026, -16.275647, -16.165911}, - {-35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 - -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, - -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, - -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, - -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, - -16.588554, -16.403642, -16.253350, -16.118795}, - {-35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 - -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, - -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, - -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, - -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, - -16.625647, -16.412652, -16.237373, -16.076228}, - {-35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 - -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, - -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, - -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, - -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, - -16.669643, -16.429381, -16.227310, -16.037494}, - {-35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 - -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, - -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, - -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, - -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, - -16.719020, -16.451969, -16.222218, -16.001878}, - {-36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 - -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, - -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, - -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, - -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, - -16.772813, -16.479089, -16.221551, -15.968930}, - {-36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 - -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, - -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, - -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, - -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, - -16.827663, -16.509932, -16.224591, -15.938340}}; - static float FREQN[15][29] = { - {19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 - 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, - 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, - 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, - 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, - 15.518864, 15.518023, 15.517421, 15.516939}, - {19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 - 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, - 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, - 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, - 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, - 14.922531, 14.919200, 14.916804, 14.914879}, - {19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 - 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, - 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, - 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, - 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, - 14.579728, 14.572359, 14.567017, 14.562696}, - {19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 - 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, - 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, - 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, - 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, - 14.342650, 14.329852, 14.320471, 14.312819}, - {19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 - 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, - 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, - 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, - 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, - 14.164752, 14.145327, 14.130897, 14.118999}, - {19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 - 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, - 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, - 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, - 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, - 14.025088, 13.998063, 13.977668, 13.960636}, - {19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 - 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, - 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, - 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, - 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, - 13.912303, 13.876929, 13.849764, 13.826742}, - {19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 - 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, - 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, - 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, - 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, - 13.819464, 13.775217, 13.740590, 13.710759}, - {19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 - 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, - 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, - 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, - 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, - 13.741981, 13.688539, 13.645876, 13.608454}, - {19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 - 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, - 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, - 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, - 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, - 13.676626, 13.613849, 13.562692, 13.516939}, - {19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 - 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, - 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, - 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, - 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, - 13.621032, 13.548931, 13.488931, 13.434153}, - {19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 - 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, - 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, - 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, - 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, - 13.573403, 13.492115, 13.423028, 13.358576}, - {19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 - 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, - 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, - 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, - 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, - 13.532347, 13.442104, 13.363780, 13.289052}, - {19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 - 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, - 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, - 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, - 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, - 13.496762, 13.397869, 13.310243, 13.224682}, - {19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 - 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, - 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, - 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, - 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, - 13.465764, 13.358576, 13.261657, 13.164756}}; - static float XL[6][6][29] = { - {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s - -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, - -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, - -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, - -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, - -16.845632, -16.838714, -16.833696, -16.829681}, - {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s - -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, - -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, - -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, - -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, - -16.633129, -16.617776, -16.606984, -16.598091}, - {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s - -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, - -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, - -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, - -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, - -16.488746, -16.462241, -16.443053, -16.427763}, - {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s - -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, - -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, - -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, - -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, - -16.386117, -16.345903, -16.316173, -16.291778}, - {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s - -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, - -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, - -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, - -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, - -16.312694, -16.256489, -16.214113, -16.178612}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p - -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, - -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, - -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, - -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, - -16.890892, -16.880696, -16.873357, -16.867478}, - {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p - -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, - -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, - -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, - -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, - -16.625318, -16.607492, -16.594210, -16.583614}, - {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p - -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, - -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, - -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, - -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, - -16.471169, -16.442151, -16.420831, -16.403759}, - {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p - -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, - -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, - -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, - -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, - -16.367024, -16.324502, -16.292865, -16.266917}, - {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p - -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, - -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, - -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, - -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, - -16.294606, -16.235710, -16.191866, -16.154983}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d - -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, - -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, - -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, - -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, - -16.800539, -16.775144, -16.756765, -16.741919}, - {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d - -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, - -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, - -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, - -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, - -16.529588, -16.493472, -16.467238, -16.445815}, - {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d - -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, - -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, - -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, - -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, - -16.387033, -16.337715, -16.301341, -16.271391}, - {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d - -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, - -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, - -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, - -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, - -16.298269, -16.232977, -16.184230, -16.143922}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f - -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, - -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, - -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, - -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, - -16.832288, -16.783370, -16.747717, -16.718672}, - {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f - -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, - -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, - -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, - -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, - -16.531879, -16.469784, -16.423961, -16.386588}, - {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f - -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, - -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, - -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, - -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, - -16.380139, -16.302886, -16.245236, -16.197380}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g - -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, - -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, - -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, - -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, - -16.946562, -16.865194, -16.805098, -16.755865}, - {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g - -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, - -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, - -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, - -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, - -16.610369, -16.513883, -16.442010, -16.382570}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h - -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, - -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, - -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, - -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, - -17.124901, -17.001376, -16.909196, -16.832806}}}; - static float EKARZAS[29] = {10000., 4444., 2500., 1111., 400., 204.1, 100., 44.44, - 25., 16., 11.11, 6.25, 4., 2.778, 2.041, 1.562, 1.235, 1., 0.6944, 0.4444, - 0.25, 0.1111, 0.04, 0.02041, 0.01, 0.004444, 0.0025, 0.001111, 0.}; +// Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. + static float XN[15][29]= + {{ -30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + { -31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 + -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, + -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, + -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, + -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, + -16.879127, -16.869826, -16.863085, -16.857754}, + { -32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 + -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, + -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, + -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, + -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, + -16.714935, -16.693926, -16.678663, -16.666369}, + { -33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 + -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, + -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, + -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, + -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, + -16.619216, -16.582315, -16.555295, -16.533276}, + { -33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 + -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, + -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, + -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, + -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, + -16.563827, -16.507488, -16.465627, -16.431184}, + { -34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 + -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, + -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, + -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, + -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, + -16.536084, -16.457331, -16.397931, -16.348398}, + { -34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 + -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, + -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, + -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, + -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, + -16.528798, -16.425342, -16.345983, -16.278790}, + { -34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 + -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, + -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, + -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, + -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, + -16.537235, -16.407454, -16.306014, -16.218699}, + { -35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 + -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, + -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, + -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, + -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, + -16.558183, -16.401026, -16.275647, -16.165911}, + { -35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 + -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, + -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, + -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, + -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, + -16.588554, -16.403642, -16.253350, -16.118795}, + { -35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 + -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, + -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, + -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, + -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, + -16.625647, -16.412652, -16.237373, -16.076228}, + { -35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 + -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, + -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, + -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, + -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, + -16.669643, -16.429381, -16.227310, -16.037494}, + { -35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 + -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, + -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, + -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, + -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, + -16.719020, -16.451969, -16.222218, -16.001878}, + { -36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 + -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, + -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, + -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, + -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, + -16.772813, -16.479089, -16.221551, -15.968930}, + { -36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 + -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, + -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, + -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, + -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, + -16.827663, -16.509932, -16.224591, -15.938340}}; + static float FREQN[15][29]={ + { 19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 + 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, + 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, + 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, + 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, + 15.518864, 15.518023, 15.517421, 15.516939}, + { 19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 + 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, + 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, + 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, + 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, + 14.922531, 14.919200, 14.916804, 14.914879}, + { 19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 + 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, + 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, + 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, + 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, + 14.579728, 14.572359, 14.567017, 14.562696}, + { 19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 + 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, + 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, + 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, + 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, + 14.342650, 14.329852, 14.320471, 14.312819}, + { 19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 + 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, + 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, + 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, + 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, + 14.164752, 14.145327, 14.130897, 14.118999}, + { 19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 + 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, + 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, + 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, + 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, + 14.025088, 13.998063, 13.977668, 13.960636}, + { 19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 + 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, + 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, + 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, + 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, + 13.912303, 13.876929, 13.849764, 13.826742}, + { 19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 + 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, + 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, + 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, + 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, + 13.819464, 13.775217, 13.740590, 13.710759}, + { 19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 + 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, + 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, + 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, + 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, + 13.741981, 13.688539, 13.645876, 13.608454}, + { 19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 + 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, + 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, + 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, + 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, + 13.676626, 13.613849, 13.562692, 13.516939}, + { 19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 + 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, + 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, + 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, + 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, + 13.621032, 13.548931, 13.488931, 13.434153}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 + 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, + 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, + 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, + 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, + 13.573403, 13.492115, 13.423028, 13.358576}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 + 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, + 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, + 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, + 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, + 13.532347, 13.442104, 13.363780, 13.289052}, + { 19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 + 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, + 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, + 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, + 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, + 13.496762, 13.397869, 13.310243, 13.224682}, + { 19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 + 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, + 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, + 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, + 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, + 13.465764, 13.358576, 13.261657, 13.164756}}; + static float XL[6][6][29]={ + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s + -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, + -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, + -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, + -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, + -16.845632, -16.838714, -16.833696, -16.829681}, + {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s + -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, + -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, + -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, + -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, + -16.633129, -16.617776, -16.606984, -16.598091}, + {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s + -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, + -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, + -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, + -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, + -16.488746, -16.462241, -16.443053, -16.427763}, + {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s + -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, + -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, + -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, + -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, + -16.386117, -16.345903, -16.316173, -16.291778}, + {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s + -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, + -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, + -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, + -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, + -16.312694, -16.256489, -16.214113, -16.178612}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p + -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, + -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, + -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, + -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, + -16.890892, -16.880696, -16.873357, -16.867478}, + {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p + -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, + -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, + -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, + -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, + -16.625318, -16.607492, -16.594210, -16.583614}, + {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p + -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, + -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, + -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, + -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, + -16.471169, -16.442151, -16.420831, -16.403759}, + {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p + -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, + -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, + -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, + -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, + -16.367024, -16.324502, -16.292865, -16.266917}, + {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p + -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, + -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, + -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, + -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, + -16.294606, -16.235710, -16.191866, -16.154983}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d + -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, + -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, + -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, + -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, + -16.800539, -16.775144, -16.756765, -16.741919}, + {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d + -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, + -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, + -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, + -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, + -16.529588, -16.493472, -16.467238, -16.445815}, + {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d + -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, + -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, + -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, + -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, + -16.387033, -16.337715, -16.301341, -16.271391}, + {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d + -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, + -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, + -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, + -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, + -16.298269, -16.232977, -16.184230, -16.143922}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f + -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, + -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, + -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, + -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, + -16.832288, -16.783370, -16.747717, -16.718672}, + {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f + -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, + -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, + -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, + -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, + -16.531879, -16.469784, -16.423961, -16.386588}, + {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f + -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, + -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, + -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, + -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, + -16.380139, -16.302886, -16.245236, -16.197380}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g + -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, + -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, + -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, + -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, + -16.946562, -16.865194, -16.805098, -16.755865}, + {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g + -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, + -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, + -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, + -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, + -16.610369, -16.513883, -16.442010, -16.382570}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h + -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, + -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, + -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, + -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, + -17.124901, -17.001376, -16.909196, -16.832806}}}; + static float EKARZAS[29]={10000.,4444.,2500.,1111.,400.,204.1,100.,44.44, + 25.,16.,11.11,6.25,4.,2.778,2.041,1.562,1.235,1.,0.6944,0.4444, + 0.25,0.1111,0.04,0.02041,0.01,0.004444,0.0025,0.001111,0.}; double FREQLG, X, FREQN15[29]; int I; - FREQLG = log10(FREQ / ZEFF2); - if (N <= 15) + FREQLG=log10(FREQ/ZEFF2); + if(N<=15) { - if (L >= N || N > 6) + if(L>=N || N>6) { - if (FREQLG < FREQN[N - 1][28]) - return 0.; - for (I = 2; I < 30; I++) + if(FREQLG FREQN[N - 1][I - 1]) - break; + if(FREQLG>FREQN[N-1][I-1]) break; } - X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * - (XN[N - 1][I - 2] - XN[N - 1][I - 1]) + - XN[N - 1][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XN[N-1][I-2]-XN[N-1][I-1])+XN[N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; } - if (FREQLG < FREQN[N - 1][28]) - return 0.; + if(FREQLG FREQN[N - 1][I - 1]) - break; + if(FREQLG>FREQN[N-1][I-1]) break; } - X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * - (XL[L][N - 1][I - 2] - XL[L][N - 1][I - 1]) + - XL[L][N - 1][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XL[L][N-1][I-2]-XL[L][N-1][I-1])+XL[L][N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; } - FREQN15[28] = log10(109677.576 * 2.99792458e10 / (N * N)); - if (FREQLG < FREQN15[28]) - return 0.; - for (I = 2; I < 29; I++) + FREQN15[28]=log10(109677.576*2.99792458e10/(N*N)); + if(FREQLG FREQN15[I - 1]) - break; + FREQN15[I-1]=log10((EKARZAS[I-1]+1./(N*N))*109677.576*2.99792458e10); + if(FREQLG>FREQN15[I-1]) break; } - X = (FREQLG - FREQN15[I - 1]) / (FREQN15[I - 2] - FREQN15[I - 1]) * - (XN[14][I - 2] - XN[14][I - 1]) + - XN[14][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; + X=(FREQLG-FREQN15[I-1])/(FREQN15[I-2]-FREQN15[I-1])* + (XN[14][I-2]-XN[14][I-1])+XN[14][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; } double COULX(int N, double freq, double Z) { - static double A[6] = {0.9916, 1.105, 1.101, 1.101, 1.102, 1.0986}, - B[6] = {2.719e3, -2.375e4, -9.863e3, -5.765e3, -3.909e3, -2.704e3}, - C[6] = {-2.268e10, 4.077e8, 1.035e8, 4.593e7, 2.371e7, 1.229e7}; + static double A[6]={0.9916,1.105,1.101,1.101,1.102,1.0986}, + B[6]={2.719e3,-2.375e4,-9.863e3,-5.765e3,-3.909e3,-2.704e3}, + C[6]={-2.268e10,4.077e8,1.035e8,4.593e7,2.371e7,1.229e7}; double CLX, FREQ1; int n; - n = (N + 1) * (N + 1); - if (freq < Z * Z * 3.28805e15 / n) - return 0.; + n=(N+1)*(N+1); + if(freq= 6) - return CLX; - if (N == 0) + FREQ1=freq*1.e-10; + CLX=0.2815/FREQ1/FREQ1/FREQ1/n/n/(N+1)*Z*Z*Z*Z; + if(N>=6) return CLX; + if(N==0) { - CLX *= COULBF1S(FREQ, Z); + CLX*=COULBF1S(FREQ, Z); return CLX; } - CLX *= (A[N] + (B[N] + C[N] * (Z * Z / FREQ1)) * (Z * Z / FREQ1)); + CLX*=(A[N]+(B[N]+C[N]*(Z*Z/FREQ1))*(Z*Z/FREQ1)); return CLX; } double COULFF(int J, int NZ) { - static double Z4LOG[6] = {0., 1.20412, 1.90849, 2.40824, 2.79588, 3.11261}, - A[12][11] = { - {5.53, 5.49, 5.46, 5.43, 5.40, 5.25, 5.00, 4.69, 4.48, 4.16, 3.85}, - {4.91, 4.87, 4.84, 4.80, 4.77, 4.63, 4.40, 4.13, 3.87, 3.52, 3.27}, - {4.29, 4.25, 4.22, 4.18, 4.15, 4.02, 3.80, 3.57, 3.27, 2.98, 2.70}, - {3.64, 3.61, 3.59, 3.56, 3.54, 3.41, 3.22, 2.97, 2.70, 2.45, 2.20}, - {3.00, 2.98, 2.97, 2.95, 2.94, 2.81, 2.65, 2.44, 2.21, 2.01, 1.81}, - {2.41, 2.41, 2.41, 2.41, 2.41, 2.32, 2.19, 2.02, 1.84, 1.67, 1.50}, - {1.87, 1.89, 1.91, 1.93, 1.95, 1.90, 1.80, 1.68, 1.52, 1.41, 1.30}, - {1.33, 1.39, 1.44, 1.49, 1.55, 1.56, 1.51, 1.42, 1.33, 1.25, 1.17}, - {0.90, 0.95, 1.00, 1.08, 1.17, 1.30, 1.32, 1.30, 1.20, 1.15, 1.11}, - {0.55, 0.58, 0.62, 0.70, 0.85, 1.01, 1.15, 1.18, 1.15, 1.11, 1.08}, - {0.33, 0.36, 0.39, 0.46, 0.59, 0.76, 0.97, 1.09, 1.13, 1.10, 1.08}, - {0.19, 0.21, 0.24, 0.28, 0.38, 0.53, 0.76, 0.96, 1.08, 1.09, 1.09}}; + static double Z4LOG[6]={0.,1.20412,1.90849,2.40824,2.79588,3.11261}, + A[12][11]={ + {5.53,5.49,5.46,5.43,5.40,5.25,5.00,4.69,4.48,4.16,3.85}, + {4.91,4.87,4.84,4.80,4.77,4.63,4.40,4.13,3.87,3.52,3.27}, + {4.29,4.25,4.22,4.18,4.15,4.02,3.80,3.57,3.27,2.98,2.70}, + {3.64,3.61,3.59,3.56,3.54,3.41,3.22,2.97,2.70,2.45,2.20}, + {3.00,2.98,2.97,2.95,2.94,2.81,2.65,2.44,2.21,2.01,1.81}, + {2.41,2.41,2.41,2.41,2.41,2.32,2.19,2.02,1.84,1.67,1.50}, + {1.87,1.89,1.91,1.93,1.95,1.90,1.80,1.68,1.52,1.41,1.30}, + {1.33,1.39,1.44,1.49,1.55,1.56,1.51,1.42,1.33,1.25,1.17}, + {0.90,0.95,1.00,1.08,1.17,1.30,1.32,1.30,1.20,1.15,1.11}, + {0.55,0.58,0.62,0.70,0.85,1.01,1.15,1.18,1.15,1.11,1.08}, + {0.33,0.36,0.39,0.46,0.59,0.76,0.97,1.09,1.13,1.10,1.08}, + {0.19,0.21,0.24,0.28,0.38,0.53,0.76,0.96,1.08,1.09,1.09}}; double GAMLOG, HVKTLG, P, Q, CLFF; int IGAM, IHVKT; - GAMLOG = 10.39638 - TLOG[J] / 1.15129 + Z4LOG[NZ - 1]; - IGAM = min((int)(GAMLOG + 7.), 10); - if (IGAM < 1) - IGAM = 1; - - HVKTLG = (FREQLG - TLOG[J]) / 1.15129 - 20.63764; - IHVKT = min((int)(HVKTLG + 9.), 11); - if (IHVKT < 1) - IHVKT = 1; - P = GAMLOG - (IGAM - 7); - Q = HVKTLG - (IHVKT - 9); - CLFF = (1. - P) * ((1. - Q) * A[IHVKT - 1][IGAM - 1] + Q * A[IHVKT][IGAM - 1]) + - P * ((1. - Q) * A[IHVKT - 1][IGAM] + Q * A[IHVKT][IGAM]); +/* GAMLOG=log10(158000*Z*Z/T)*2 */ + + GAMLOG=10.39638-TLOG[J]/1.15129+Z4LOG[NZ-1]; + IGAM=min((int)(GAMLOG+7.),10); if(IGAM<1) IGAM=1; + +/* HVKTLG=2*log10(HVKT) */ + + HVKTLG=(FREQLG-TLOG[J])/1.15129-20.63764; + IHVKT=min((int)(HVKTLG+9.),11); if(IHVKT<1) IHVKT=1; + P=GAMLOG-(IGAM-7); + Q=HVKTLG-(IHVKT-9); + CLFF=(1.-P)*((1.-Q)*A[IHVKT-1][IGAM-1]+Q*A[IHVKT][IGAM-1])+ + P*((1.-Q)*A[IHVKT-1][IGAM]+Q*A[IHVKT][IGAM]); return CLFF; } @@ -1893,32 +1892,34 @@ void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF double CONT[8], H, CFREE, XR, EX, C, nH1; int J, N; - for (J = 0; J < NRHOX; J++) - { - nH1 = FRACT[J][iH1]; - for (N = 0; N < 8; N++) - BOLT[J][N] = exp(-13.595 * (1. - 1. / (N + 1) / (N + 1)) / TKEV[J]) * - 2. * (N + 1) * (N + 1) * nH1 / RHO[J]; - FREET[J] = XNE[J] * FRACT[J][iH2] / (sqrt(T[J]) * RHO[J]); - XR = nH1 / 13.595 * TKEV[J] / RHO[J]; - BOLTEX[J] = exp(-13.427 / TKEV[J]) * XR; - EXLIM[J] = exp(-13.595 / TKEV[J]) * XR; - } - for (N = 0; N < 8; N++) - CONT[N] = COULX(N, FREQ, 1.); - CFREE = 3.6919e8 / (FREQ * FREQ); - C = ((2.815e29 / FREQ) / FREQ) / FREQ; - for (J = 0; J < NRHOX; J++) - { - EX = BOLTEX[J]; - if (FREQ < 4.05933e13) - EX = EXLIM[J] / EHVKT[J]; - H = (CONT[6] * BOLT[J][6] + CONT[7] * BOLT[J][7] + (EX - EXLIM[J]) * C + - COULFF(J, 1) * FREET[J] / FREQ * CFREE) * - STIM[J]; - for (N = 0; N < 6; N++) - H += CONT[N] * BOLT[J][N] * (1. - EHVKT[J]); - ahyd[J] = H; + for(J=0; J 3.28805e15) - return; - FR = -3.0233e3 + (3.7797e2 + (-1.82496e1 + (3.9207e-1 - 3.1672e-3 * FREQLG) * - FREQLG) * - FREQLG) * - FREQLG; - FREQ15 = FREQ * 1.e-15; - ES = -7.342e-3 + (-2.409 + (1.028 + (-0.4230 + (0.1224 - 0.01351 * FREQ15) * - FREQ15) * - FREQ15) * - FREQ15) * - FREQ15; - for (J = 0; J < NRHOX; J++) - { - // ah2p[J]=exp(-ES/TKEV[J]+FR)*2.*FRACT[J][iH1]*FRACT[J][iH2]/RHO[J]*STIM[J]; - nH1 = FRACT[J][iH1] * 2; - ah2p[J] = exp(-ES / TKEV[J] + FR) * nH1 * FRACT[J][iH2] / RHO[J] * STIM[J]; - // printf("%d %10.5g %10.5g\n",J,ah2p[J],STIM[J]); + if(FREQ>3.28805e15) return; + FR=-3.0233e3+(3.7797e2+(-1.82496e1+(3.9207e-1-3.1672e-3*FREQLG)* + FREQLG)*FREQLG)*FREQLG; + FREQ15=FREQ*1.e-15; + ES=-7.342e-3+(-2.409+(1.028+(-0.4230+(0.1224-0.01351*FREQ15)* + FREQ15)*FREQ15)*FREQ15)*FREQ15; + for(J=0; J= 2.111e14) - HMINBF = 6.801e-10 + (5.358e-3 + (1.481e3 + (-5.519e7 + - 4.808e11 / FREQ1) / - FREQ1) / - FREQ1) / - FREQ1; - else - HMINBF = 3.695e-6 + (-1.251e-1 + 1.052e3 / FREQ1) / FREQ1; - for (J = 0; J < NRHOX; J++) - { - // HMINFF=(B+C/T[J])*FRACT[J][iH1]*XNE[J]*2.e-20; - nH1 = FRACT[J][iH1] * 2; - HMINFF = (B + C / T[J]) * nH1 * XNE[J] * 1.e-20; - if (T[J] > 7730.) - HMINFR = exp(0.7552 / TKEV[J]) / (2. * 2.4148E15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; - // Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used - // before: - else - HMINFR = FRACT[J][iHmin]; - // printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], - // exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* - // sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); - H = HMINBF * (1. - EHVKT[J]) * HMINFR * 1.e-10; - ahmin[J] = (H + HMINFF) / RHO[J]; + FREQ1=FREQ*1.e-10; + B=(1.3727e-15+4.3748/FREQ)/FREQ1; + C=-2.5993e-7/(FREQ1*FREQ1); + if(FREQ<=1.8259e14) HMINBF=0.; + else if(FREQ>=2.111e14) HMINBF=6.801e-10+(5.358e-3+(1.481e3+(-5.519e7+ + 4.808e11/FREQ1)/FREQ1)/FREQ1)/FREQ1; + else HMINBF=3.695e-6+(-1.251e-1+1.052e3/FREQ1)/FREQ1; + for(J=0; J7730.) HMINFR=exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* + sqrt(T[J]))*FRACT[J][iH1]*XNE[J]; +// Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used +// before: + else HMINFR=FRACT[J][iHmin]; +// printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], +// exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* +// sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); + H=HMINBF*(1.-EHVKT[J])*HMINFR*1.e-10; + ahmin[J]=(H+HMINFF)/RHO[J]; } return; } void HMINOP(double *ahmin, int iH1, int iHmin) { - // From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) - static double WBF[85] = {18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, - 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, - 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, - 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, - 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, - 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, - 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, - 975.00, 1000.00, 1025.00, 1050.00, 1075.00, 1100.00, 1125.00, 1150.00, - 1175.00, 1200.00, 1225.00, 1250.00, 1275.00, 1300.00, 1325.00, 1350.00, - 1375.00, 1400.00, 1425.00, 1450.00, 1475.00, 1500.00, 1525.00, 1550.00, - 1575.00, 1600.00, 1610.00, 1620.00, 1630.00, 1643.91}; - static double BF[85] = {0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, - 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, - 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, - 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, - 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, - 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, - 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, - 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, - 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, - 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, - 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0.}; - // Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. - static double WAVEK[22] = {.50, .40, .35, .30, .25, .20, .18, .16, .14, .12, .10, .09, - .08, .07, .06, .05, .04, .03, .02, .01, .008, .006}; - static double THETAFF[11] = { - 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; - static double FF[22][11] = { - // FFBEG= - {.0178, .0222, .0308, .0402, .0498, .0596, .0695, .0795, .0896, .131, .172}, // 1823 - {.0228, .0280, .0388, .0499, .0614, .0732, .0851, .0972, .110, .160, .211}, // 2278 - {.0277, .0342, .0476, .0615, .0760, .0908, .105, .121, .136, .199, .262}, // 2604 - {.0364, .0447, .0616, .0789, .0966, .114, .132, .150, .169, .243, .318}, // 3038 - {.0520, .0633, .0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 - {.0791, .0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 - {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 - {.121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 - {.154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 - {.208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 - {.293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 - // FFEND= - {.358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 - {.448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 - {.579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 - {.781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 - {1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 - {1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 - {3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 - {6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 - {27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 - {42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, // 113918 - {75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}}; // 151890 +//From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) + static double WBF[85]={18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, + 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, + 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, + 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, + 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, + 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, + 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, + 975.00,1000.00,1025.00,1050.00,1075.00,1100.00,1125.00,1150.00, + 1175.00,1200.00,1225.00,1250.00,1275.00,1300.00,1325.00,1350.00, + 1375.00,1400.00,1425.00,1450.00,1475.00,1500.00,1525.00,1550.00, + 1575.00,1600.00,1610.00,1620.00,1630.00,1643.91}; + static double BF[85]={ 0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, + 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, + 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, + 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, + 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, + 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, + 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, + 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, + 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, + 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, + 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0. }; +// Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. + static double WAVEK[22]={.50,.40,.35,.30,.25,.20,.18,.16,.14,.12,.10,.09, + .08,.07,.06,.05,.04,.03,.02,.01,.008,.006}; + static double THETAFF[11]={ + 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; + static double FF[22][11]={ +// FFBEG= + {.0178,.0222,.0308,.0402,.0498,.0596,.0695,.0795,.0896, .131, .172}, // 1823 + {.0228,.0280,.0388,.0499,.0614,.0732,.0851,.0972, .110, .160, .211}, // 2278 + {.0277,.0342,.0476,.0615,.0760,.0908, .105, .121, .136, .199, .262}, // 2604 + {.0364,.0447,.0616,.0789,.0966, .114, .132, .150, .169, .243, .318}, // 3038 + {.0520,.0633,.0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 + {.0791,.0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 + {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 + { .121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 + { .154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 + { .208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 + { .293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 +// FFEND= + { .358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 + { .448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 + { .579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 + { .781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 + { 1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 + { 1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 + { 3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 + { 6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 + { 27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 + { 42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, //113918 + { 75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}};//151890 double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; int J, IWAVE, ITHETA, MAXWAVE; - for (IWAVE = 0; IWAVE < 22; IWAVE++) + for(IWAVE=0; IWAVE<22; IWAVE++) { - // 91.134 number taken from Bell and Berrington - WFFLOG[IWAVE] = log(91.134e0 / WAVEK[IWAVE]); - for (ITHETA = 0; ITHETA < 11; ITHETA++) - FFLOG[ITHETA][IWAVE] = log(FF[IWAVE][ITHETA] * 1.e-26); +// 91.134 number taken from Bell and Berrington + WFFLOG[IWAVE]=log(91.134e0/WAVEK[IWAVE]); + for(ITHETA=0; ITHETA<11; ITHETA++) FFLOG[ITHETA][IWAVE]=log(FF[IWAVE][ITHETA]*1.e-26); } - for (J = 0; J < NRHOX; J++) + for(J=0; J 1.82365E14) - MAXWAVE = MAP1(WBF, BF, 85, WAVE, HMINBF, 1); - for (J = 0; J < NRHOX; J++) + HMINBF[0]=0.; + if(FREQ > 1.82365E14) MAXWAVE=MAP1(WBF, BF, 85, WAVE, HMINBF, 1); + for(J=0; J 50.) + if(FREQ < 5.945209e15) return 0.; + WAVE=CLIGHT/FREQ; + if(WAVE > 50.) { - i = 93. - (WAVE - 50.) / 5.; - i = min(92, max(2, i)); - return ((WAVE - (92 - i) * 5 - 50) / 5. * (X505[i - 2] - X505[i - 1]) + X505[i - 1]) * 1.e-18; + i=93.-(WAVE-50.)/5.; + i=min(92,max(2,i)); + return ((WAVE-(92-i)*5-50)/5.*(X505[i-2]-X505[i-1])+X505[i-1])*1.e-18; } - if (WAVE > 20.) + if(WAVE > 20.) { - i = 17. - (WAVE - 20.) / 2.; - i = min(16, max(2, i)); - return ((WAVE - (16 - i) * 2 - 20) / 2. * (X50[i - 2] - X50[i - 1]) + X50[i - 1]) * 1.e-18; + i=17.-(WAVE-20.)/2.; + i=min(16,max(2,i)); + return ((WAVE-(16-i)*2-20)/2.*(X50[i-2]-X50[i-1])+X50[i-1])*1.e-18; } - if (WAVE > 10.) + if(WAVE > 10.) { - i = 12. - (WAVE - 10.) / 1.; - i = min(11, max(2, i)); - return ((WAVE - (11 - i) * 1 - 10) / 1. * (X20[i - 2] - X20[i - 1]) + X20[i - 1]) * 1.e-18; + i=12.-(WAVE-10.)/1.; + i=min(11,max(2,i)); + return ((WAVE-(11-i)*1-10)/1.*(X20[i-2]-X20[i-1])+X20[i-1])*1.e-18; } - i = 22. - WAVE / 0.5; - i = min(21, max(2, i)); - return ((WAVE - (21 - i) * 0.5) / 0.5 * (X10[i - 2] - X10[i - 1]) + X10[i - 1]) * 1.e-18; + i=22.-WAVE/0.5; + i=min(21,max(2,i)); + return ((WAVE-(21-i)*0.5)/0.5*(X10[i-2]-X10[i-1])+X10[i-1])*1.e-18; } double HE111S(double FREQ) { - // Following Mathisen - static double W[64] = { - 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, - 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, - 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., - 185., 180., 175., 170., 165., 160., 155., 150., 145., - 135., 130., 125., 120., 115., 110., 105., 100., 95., - 90., 85., 80., 75., 70., 65., 60., 55., 50., - 45., 40., 35., 30., 25., 20., 15., 10., 5., 0.}, - X[64] = {7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, 1.901, 1.684, 1.61, 1.53, 1.45, 1.38, 1.30, 1.22, 1.14, 1.08, 1.02, 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, 0.202, 0.174, 0.147, 0.124, 0.103, 0.0840, 0.0676, 0.0535, 0.0414, .0311, .0266, .0158, .0104, .00637, .00349, .00161, .00054, .000083, 0.}; +// Following Mathisen + static double W[64]={ + 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, + 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, + 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., + 185., 180., 175., 170., 165., 160., 155., 150., 145., + 135., 130., 125., 120., 115., 110., 105., 100., 95., + 90., 85., 80., 75., 70., 65., 60., 55., 50., + 45., 40., 35., 30., 25., 20., 15., 10., 5.,0.}, + X[64]={ + 7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, + 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, + 1.901, 1.684, 1.61 , 1.53 , 1.45 , 1.38 , 1.30 , 1.22 , 1.14 , + 1.08 , 1.02 , 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, + 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, + 0.202, 0.174, 0.147, 0.124, 0.103,0.0840,0.0676,0.0535,0.0414, + .0311,.0266,.0158,.0104,.00637,.00349,.00161,.00054,.000083,0.}; double WAVE; int i; - if (FREQ < 5.945209e15) - return 0.; - WAVE = CLIGHT / FREQ; - for (i = 1; i < 64; i++) - if (WAVE > W[i]) - break; - return ((WAVE - W[i]) / (W[i - 1] - W[i]) * (X[i - 1] - X[i]) + X[i]) * 1.e-18; + if(FREQ < 5.945209e15) return 0.; + WAVE=CLIGHT/FREQ; + for(i=1; i<64; i++) if(WAVE > W[i]) break; + return ((WAVE-W[i])/(W[i-1]-W[i])*(X[i-1]-X[i])+X[i])*1.e-18; } double HE12s1S(double FREQ) { - static double FREQ1S[16] = { - 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, - 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, - 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, - 14.982421}, - X1S[16] = {-19.635557, -19.159345, -18.958474, -18.809535, -18.676481, -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, -17.084441}; + static double FREQ1S[16]={ + 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, + 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, + 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, + 14.982421}, + X1S[16]={ + -19.635557, -19.159345, -18.958474, -18.809535, -18.676481, + -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, + -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, + -17.084441}; double FREQLG10, WAVENO, EK, EPS, X; int i; - if (FREQ < 32033.214e0 * CLIGHTcm) - return 0; + if(FREQ < 32033.214e0*CLIGHTcm) return 0; - if (FREQ > 2.4 * 109722.267e0 * CLIGHTcm) + if(FREQ > 2.4*109722.267e0*CLIGHTcm) { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 32033.214e0) / 109722.267e0; - EPS = 2. * (EK - 2.612316e0) / 0.00322e0; - return 0.008175e0 * pow(484940. / WAVENO, 2.71) * 8.067e-18 * - (EPS + 76.21) * (EPS + 76.21) / (1. + EPS * EPS); + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-32033.214e0)/109722.267e0; + EPS=2.*(EK-2.612316e0)/0.00322e0; + return 0.008175e0*pow(484940./WAVENO ,2.71)*8.067e-18* + (EPS+76.21)*(EPS+76.21)/(1.+EPS*EPS); } - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ1S[i]) - break; - X = (FREQLG10 - FREQ1S[i]) / (FREQ1S[i - 1] - FREQ1S[i]) * - (X1S[i - 1] - X1S[i]) + - X1S[i]; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1S[i]) break; + X=(FREQLG10-FREQ1S[i])/(FREQ1S[i-1]-FREQ1S[i])* + ( X1S[i-1]- X1S[i])+X1S[i]; return pow10(X); } double HE12s3S(double FREQ) { - static double FREQ3S[16] = { - 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, - 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, - 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, - 15.061770}, - X3S[16] = {-18.426022, -18.610700, -18.593051, -18.543304, -18.465513, -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, -17.266686}; + static double FREQ3S[16]={ + 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, + 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, + 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, + 15.061770}, + X3S[16]={ + -18.426022, -18.610700, -18.593051, -18.543304, -18.465513, + -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, + -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, + -17.266686}; double FREQLG10, WAVENO, EK, EPS, X; int i; - if (FREQ < 38454.691 * CLIGHTcm) - return 0.; + if(FREQ < 38454.691*CLIGHTcm) return 0.; - if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + if(FREQ > 2.4*109722.267*CLIGHTcm) { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 38454.691e0) / 109722.267e0; - EPS = 2. * (EK - 2.47898e0) / 0.000780e0; - return 0.01521e0 * pow(470310.e0 / WAVENO, 3.12) * - 8.067e-18 * (EPS - 122.4e0) * (EPS - 122.4e0) / (1. + EPS * EPS); + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-38454.691e0)/109722.267e0; + EPS=2.*(EK-2.47898e0)/0.000780e0; + return 0.01521e0*pow(470310.e0/WAVENO,3.12)* + 8.067e-18*(EPS-122.4e0)*(EPS-122.4e0)/(1.+EPS*EPS); } - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ3S[i]) - break; - X = (FREQLG10 - FREQ3S[i]) / (FREQ3S[i - 1] - FREQ3S[i]) * - (X3S[i - 1] - X3S[i]) + - X3S[i]; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3S[i]) break; + X=(FREQLG10-FREQ3S[i])/(FREQ3S[i-1]-FREQ3S[i])* + ( X3S[i-1]- X3S[i])+X3S[i]; return pow10(X); } -double HE12p1P(double FREQ) +double HE12p1P( double FREQ) { - static double FREQ1P[16] = { - 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, - 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, - 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, - 14.911002}, - X1P[16] = {-18.798876, -19.685922, -20.011664, -20.143030, -20.091354, -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, -16.816344}; + static double FREQ1P[16]={ + 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, + 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, + 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, + 14.911002}, + X1P[16]={ + -18.798876, -19.685922, -20.011664, -20.143030, -20.091354, + -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, + -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, + -16.816344}; double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; int i; - if (FREQ < 27175.76 * CLIGHTcm) - return 0; + if(FREQ < 27175.76*CLIGHTcm) return 0; - if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + if(FREQ > 2.4*109722.267*CLIGHTcm) { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 27175.76e0) / 109722.267e0; - EPS1S = 2. * (EK - 2.446534e0) / 0.01037e0; - EPS1D = 2. * (EK - 2.59427e0) / 0.00538e0; - return 0.9487e-3 * pow(466750. / WAVENO, 3.69) * 8.067e-18 * - ((EPS1S - 29.30) * (EPS1S - 29.30) / (1. + EPS1S * EPS1S) + - (EPS1D + 172.4) * (EPS1D + 172.4) / (1. + EPS1D * EPS1D)); + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-27175.76e0)/109722.267e0; + EPS1S=2.*(EK-2.446534e0)/0.01037e0; + EPS1D=2.*(EK-2.59427e0)/0.00538e0; + return 0.9487e-3*pow(466750./WAVENO, 3.69)*8.067e-18* + ((EPS1S-29.30)*(EPS1S-29.30)/(1.+EPS1S*EPS1S)+ + (EPS1D+172.4)*(EPS1D+172.4)/(1.+EPS1D*EPS1D)); } - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ1P[i]) - break; - X = (FREQLG10 - FREQ1P[i]) / (FREQ1P[i - 1] - FREQ1P[i]) * - (X1P[i - 1] - X1P[i]) + - X1P[i]; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1P[i]) break; + X=(FREQLG10-FREQ1P[i])/(FREQ1P[i-1]-FREQ1P[i])* + ( X1P[i-1]- X1P[i])+X1P[i]; return pow10(X); } double HE12p3P(double FREQ) { - static double FREQ3P[16] = { - 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, - 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, - 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, - 14.942557}, - X3P[16] = {-19.791021, -19.697886, -19.591421, -19.471855, -19.337053, -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, -17.032999}; + static double FREQ3P[16]={ + 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, + 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, + 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, + 14.942557}, + X3P[16]={ + -19.791021, -19.697886, -19.591421, -19.471855, -19.337053, + -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, + -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, + -17.032999}; double FREQLG10, X; int i; - if (FREQ < 29223.753 * CLIGHTcm) - return 0.; - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ3P[i]) - break; - X = (FREQLG10 - FREQ3P[i]) / (FREQ3P[i - 1] - FREQ3P[i]) * - (X3P[i - 1] - X3P[i]) + - X3P[i]; + if(FREQ < 29223.753*CLIGHTcm) return 0.; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3P[i]) break; + X=(FREQLG10-FREQ3P[i])/(FREQ3P[i-1]-FREQ3P[i])* + ( X3P[i-1]- X3P[i])+X3P[i]; return pow10(X); } void HE1OP_new(double *ahe1, int iHe1, int iHe2) { - static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, - HEFREQ[10] = {5.945209e15, 1.152844e15, .9603331e15, - .8761076e15, .8147104e15, .4519048e15, .4030971e15, - .3821191e15, .3660215e15, .3627891E15}, - CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, - 22.718, 22.920, 23.006, 23.073, 23.086}; + static double G[10]={1.,3.,1.,9.,3.,3.,1.,9.,20.,3.}, + HEFREQ[10]={5.945209e15,1.152844e15,.9603331e15, + .8761076e15,.8147104e15,.4519048e15,.4030971e15, + .3821191e15,.3660215e15,.3627891E15}, + CHI[10]={0.,19.819,20.615,20.964,21.217, + 22.718,22.920,23.006,23.073,23.086}; double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], - TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], - FREET[MOSIZE]; + TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], + FREET[MOSIZE]; double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; int J, N, IMIN, NMIN; - RYD = 109722.273 * CLIGHTcm; - for (J = 0; J < NRHOX; J++) - { - for (N = 0; N < 10; N++) - BOLT[N][J] = exp(-CHI[N] / TKEV[J]) * G[N] * FRACT[J][iHe1] / RHO[J]; - for (N = 3; N < 27; N++) - BOLTN[N][J] = exp(-24.587 * (1. - 1. / (N * N)) / TKEV[J]) * 4. * N * N * FRACT[J][iHe1] / RHO[J]; - // FREET[J]=XNE[J]*XNF(J,4)/RHO(J)/SQRT(T(J)) - FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * PARTITION_FUNCTIONS[J][iHe2] * - 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; - // XR=XNFP(J,3)*(4./2./13.595)*TKEV(J)/RHO(J) - XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); - BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); - EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); - // ahe1[J]=0.1; - } - FREQ3 = FREQ * 1.e-10; - FREQ3 = FREQ3 * FREQ3 * FREQ3; - CFREE = 3.6919e8 / FREQ3; - C = 2.815e-1 / FREQ3; - - for (NMIN = 0; NMIN < 10; NMIN++) - { - TRANS[NMIN] = 0; - IMIN = NMIN + 1; - if (HEFREQ[NMIN] <= FREQ) - break; - IMIN = 0; - } - switch (IMIN) - { - case 0: - { - for (J = 0; J < NRHOX; J++) - { - EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; - HE1 = (EX - EXLIM[J]) * C; - ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; - } - return; - } - case 1: - TRANS[0] = CROSSHE(FREQ); - case 2: - TRANS[1] = HE12s3S(FREQ); - case 3: - TRANS[2] = HE12s1S(FREQ); - case 4: - TRANS[3] = HE12p3P(FREQ); - case 5: - TRANS[4] = HE12p1P(FREQ); - case 6: - TRANS[5] = XKARZAS(FREQ, 1.236439e0, 3, 0); // 1s3s 3S - case 7: - TRANS[6] = XKARZAS(FREQ, 1.102898e0, 3, 0); // 1s3s 1S - case 8: - TRANS[7] = XKARZAS(FREQ, 1.045499e0, 3, 1); // 1s3p 3P - case 9: - TRANS[8] = XKARZAS(FREQ, 1.001427e0, 3, 2); // 1s3d 3D+1D - case 10: - TRANS[9] = XKARZAS(FREQ, 0.9926e0, 3, 1); // 1s3p 1P - default: - break; - } - // HeII n=2 - ELIM = 527490.06e0; - FREQHE = (ELIM - 171135.00e0) * CLIGHTcm; - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[4] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 169087.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[3] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 166277.546e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[2] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 159856.069e0) * CLIGHTcm; - } - if (FREQ < FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[1] += XKARZAS(FREQ, ZEFF2, 1, 0); - } - - // HeII n=3 - ELIM = 588451.59e0; - FREQHE = (ELIM - 186209.471e0) * CLIGHTcm; - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[9] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 186101.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[8] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 185564.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[7] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 184864.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[6] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 183236.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[5] += XKARZAS(FREQ, ZEFF2, 1, 0); - if (FREQ >= 1.25408e16) + RYD=109722.273*CLIGHTcm; + for(J=0; J=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[4]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-169087.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[3]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-166277.546e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[2]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-159856.069e0)*CLIGHTcm; + } + if(FREQ=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[9]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-186101.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[8]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-185564.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[7]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-184864.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[6]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-183236.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[5]+=XKARZAS(FREQ, ZEFF2, 1, 0); + if(FREQ>=1.25408e16) { - for (N = 4; N < 28; N++) + for(N=4; N<28; N++) { - ZEFF2 = 4.e0 - 3.e0 / (N * N); - TRANSN[N - 1] = XKARZAS(FREQ, ZEFF2, 1, 0); + ZEFF2=4.e0-3.e0/(N*N); + TRANSN[N-1]=XKARZAS(FREQ, ZEFF2, 1, 0); } } } - // printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); - // return; - for (J = 0; J < NRHOX; J++) +// printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); +// return; + for(J=0; J= 1.25408e16) + EX=(FREQ < 2.055e14)?EXLIM[J]/EHVKT[J]:BOLTEX[J]; + HE1=(EX-EXLIM[J])*C; + for(N=IMIN-1; N<10; N++) HE1+=TRANS[N]*BOLT[N][J]; + if(FREQ >= 1.25408e16) { - for (N = 3; N < 27; N++) - HE1 += TRANSN[N] * BOLTN[N][J]; + for(N=3; N<27; N++) HE1+=TRANSN[N]*BOLTN[N][J]; } - ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + ahe1[J]=(HE1+COULFF(J,1)*FREET[J]*CFREE)*STIM[J]; } } void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ { - /* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ +/* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, - XRLOG; + XRLOG; double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; int J, N; - for (J = 0; J < NRHOX; J++) + for(J=0; J 80.) ? 0. : exp(-BLTARG) * 2. * (N + 1) * (N + 1) * FRACT[J][iHe2]; + BLTARG=(54.403-54.403/(N+1)/(N+1))/TKEV[J]+log(RHO[J]); + BOLT[J][N]=(FRACT[J][iHe2]==0.0 || BLTARG>80.)?0.: + exp(-BLTARG)*2.*(N+1)*(N+1)*FRACT[J][iHe2]; } - FREET[J] = XNE[J] * FRACT[J][iHe3] / sqrt(T[J]) / RHO[J]; - /* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ - XRLOG = log(TKEV[J] / 13.595 / RHO[J]); - BLTLOG = 53.859 / TKEV[J] - XRLOG; - BOLTEX[J] = (FRACT[J][iHe2] == 0.0 || BLTLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-BLTLOG); - EXLLOG = 54.403 / TKEV[J] - XRLOG; - EXLIM[J] = (FRACT[J][iHe2] == 0.0 || EXLLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-EXLLOG); - } - // for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); - for (N = 0; N < 9; N++) - CONT[N] = XKARZAS(FREQ, 4.e0, N + 1, N + 1); - FREQ3 = (FREQ * 1.e-05); - FREQ3 = FREQ3 * FREQ3 * FREQ3; - CFREE = 3.6919e-07 / FREQ3 * 4.; - C = 2.815e14 * 2. * 2. / FREQ3; - for (J = 0; J < NRHOX; J++) - { - EX = BOLTEX[J]; - if (FREQ < 1.31522e14) - EX = EXLIM[J] / EHVKT[J]; - HE2 = (EX - EXLIM[J]) * C; - for (N = 0; N < 9; N++) - HE2 = HE2 + CONT[N] * BOLT[J][N]; - HE2 = (HE2 + COULFF(J, 2) * CFREE * FREET[J]) * STIM[J]; - ahe2[J] = (HE2 < 1.e-30) ? 0. : HE2; + FREET[J]=XNE[J]*FRACT[J][iHe3]/sqrt(T[J])/RHO[J]; +/* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ + XRLOG=log(TKEV[J]/13.595/RHO[J]); + BLTLOG=53.859/TKEV[J]-XRLOG; + BOLTEX[J]=(FRACT[J][iHe2]==0.0 || BLTLOG>80.)?0.: + FRACT[J][iHe2]*exp(-BLTLOG); + EXLLOG=54.403/TKEV[J]-XRLOG; + EXLIM[J]=(FRACT[J][iHe2]==0.0 || EXLLOG>80.)?0.: + FRACT[J][iHe2]*exp(-EXLLOG); + } +// for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); + for(N=0; N<9; N++) CONT[N]=XKARZAS(FREQ, 4.e0, N+1, N+1); + FREQ3=(FREQ*1.e-05); FREQ3=FREQ3*FREQ3*FREQ3; + CFREE=3.6919e-07/FREQ3*4.; + C=2.815e14*2.*2./FREQ3; + for(J=0; J= 2.7254e15) - X1100 = SEATON(2.7254e15, 1.219e-17, 2.0, 3.317); - if (FREQ >= 2.4196e15) - X1240 = SEATON(2.4196e15, 1.030e-17, 1.5, 2.789); - if (FREQ >= 2.0761e15) - X1444 = SEATON(2.0761e15, 9.590e-18, 1.5, 3.501); - return X1100 * 9. + X1240 * C1240 + X1444 * C1444; + C1240=5.*exp(-1.264/TKEV[J]); + C1444=exp(-2.683/TKEV[J]); + X1444=0.; X1240=0.; X1100=0.; + if(FREQ>=2.7254e15) X1100=SEATON(2.7254e15,1.219e-17,2.0,3.317); + if(FREQ>=2.4196e15) X1240=SEATON(2.4196e15,1.030e-17,1.5,2.789); + if(FREQ>=2.0761e15) X1444=SEATON(2.0761e15,9.590e-18,1.5,3.501); + return X1100*9.+X1240*C1240+X1444*C1444; } double C1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[25] = {79314.86, 78731.27, 78529.62, 78309.76, 78226.35, - 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, - 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, - 10192.63, 43.42, 16.42, 0.00, 119878.00, - 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, - GLEV[25] = {9., 3., 7., 15., 21., 5., 1., 5., 9., 3., 15., 3., 3., 9., 1., 5., 5., - 3., 1., 3., 3., 5., 12., 15., 5.}, - RYD = 109732.298; +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[25]={79314.86, 78731.27, 78529.62, 78309.76, 78226.35, + 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, + 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, + 10192.63, 43.42, 16.42, 0.00,119878.00, + 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, + GLEV[25]={9.,3.,7.,15.,21.,5.,1.,5.,9.,3.,15.,3.,3.,9.,1.,5.,5., + 3.,1.,3.,3.,5.,12.,15.,5.}, RYD=109732.298; double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; int i, DEGEN; - HCKT = HKT[J] * CLIGHTcm; - for (i = 0; i < 25; i++) - { - BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); - X[i] = 0.; - } - WAVENO = FREQ / CLIGHTcm; - Z = 1.; - FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; - Z2FREQ = 1.e20 * FREQ / (Z * Z); - // ELIM=90820.42 - // C II 2P average - ELIM = 90862.70; - while (1) - { - // 2s2 2p3d 3P - // ELEV=79314.86 - if (WAVENO < ELIM - ELEV[0]) - break; - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[0]); - X[0] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1P - // ELEV=78731.27 - if (WAVENO < ELIM - ELEV[1]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[1]); - X[1] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1F - // ELEV=78529.62 - if (WAVENO < ELIM - ELEV[2]) - break; - - // GLEV=7. - ZEFF2 = 9. / RYD * (ELIM - ELEV[2]); - X[2] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 3D - // ELEV=78309.76 - if (WAVENO < ELIM - ELEV[3]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[3]); - X[3] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 3F - // ELEV=78226.35 - if (WAVENO < ELIM - ELEV[4]) - break; - - // GLEV=21. - ZEFF2 = 9. / RYD * (ELIM - ELEV[4]); - X[4] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1D - // ELEV=77679.82 - if (WAVENO < ELIM - ELEV[5]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[5]); - X[5] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3p 1S - // ELEV=73975.91 - if (WAVENO < ELIM - ELEV[6]) - break; - - // GLEV=1. - ZEFF2 = 9. / RYD * (ELIM - ELEV[6]); - X[6] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 1D - // ELEV=72610.72 - if (WAVENO < ELIM - ELEV[7]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[7]); - X[7] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3P - // ELEV=71374.90 - if (WAVENO < ELIM - ELEV[8]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); - X[8] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3S - // ELEV=70743.95 - if (WAVENO < ELIM - ELEV[9]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); - X[9] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3D - // ELEV=69722.00 - if (WAVENO < ELIM - ELEV[10]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); - X[10] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 1P - // ELEV=68856.33 - if (WAVENO < ELIM - ELEV[11]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); - X[11] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3s 1P - // ELEV=61981.82 - if (WAVENO < ELIM - ELEV[12]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); - X[12] = XKARZAS(FREQ, ZEFF2, 3, 0); - // 2s2 2p3s 3P - // ELEV=60373.00 - if (WAVENO < ELIM - ELEV[13]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); - X[13] = XKARZAS(FREQ, ZEFF2, 3, 0); + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<25; i++) + { + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; + } + WAVENO=FREQ/CLIGHTcm; + Z=1.; + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + Z2FREQ=1.e20*FREQ/(Z*Z); +// ELIM=90820.42 +// C II 2P average + ELIM=90862.70; + while(1) + { +// 2s2 2p3d 3P +// ELEV=79314.86 + if(WAVENO FREQMG[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - if (N > 1) - N = 2 * N - 1; - D1 = 1.0 - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; - return exp(XWL1 * (1.0 - DT) + XWL2 * DT); + NT=min(6,(int)floor(T[J]/1000.)-3); if(NT<1) NT=1; + DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); + for(N=0; N<7; N++) if(FREQ>FREQMG[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + D1=1.0-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.0-DT)+XWL2*DT); } double MG1OP_new(int J) /* Cross-section */ { /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[15] = {54676.710, 54676.438, 54192.284, 53134.642, 49346.729, - 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, - 35051.264, 21919.178, 21870.464, 21850.405, 0.}; - static double GLEV[15] = {21., 7., 15., 5., 3., 15., 9., 5., 1., 3., 3., 5., 3., 1., 1.}; - static double RYD = 109732.298e0, ELIM = 61671.02e0, Z = 1., GFACTOR = 2.; + static double ELEV[15]={54676.710, 54676.438, 54192.284, 53134.642, 49346.729, + 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, + 35051.264, 21919.178, 21870.464, 21850.405, 0.}; + static double GLEV[15]={21.,7.,15.,5.,3.,15.,9.,5.,1.,3.,3.,5.,3.,1.,1.}; + static double RYD=109732.298e0, ELIM=61671.02e0, Z=1., GFACTOR=2.; double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; int i; - HCKT = HKT[J] * CLIGHTcm; - for (i = 0; i < 15; i++) + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<15; i++) { - BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); - X[i] = 0.; + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; } - FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; - WAVENO = FREQ / CLIGHTcm; + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + WAVENO=FREQ/CLIGHTcm; - // 3s4f 3F - // ELEV=54676.710 - if (WAVENO < ELIM - ELEV[0]) +// 3s4f 3F +// ELEV=54676.710 + if(WAVENO= 1.443e15) ? 2.1e-17 * pow(1.443e15 / FREQ, 3.) * 6 : 0.; + return (FREQ>=1.443e15)? 2.1e-17*pow(1.443e15/FREQ,3.)*6:0.; } double AL1OP_new(int J) /* Cross-section */ { /* This routine is based on R.L. Kurucz Atlas12 */ double ELIM, WAVENO, F1, F2, al1op; - WAVENO = FREQ / CLIGHTcm; - ELIM = 48278.37e0; + WAVENO=FREQ/CLIGHTcm; + ELIM=48278.37e0; - if (WAVENO < (ELIM - 112.061e0)) + if(WAVENO<(ELIM-112.061e0)) { - al1op = 0.; + al1op=0.; } - else if (WAVENO >= (ELIM - 112.061e0) && WAVENO < ELIM) + else if(WAVENO>=(ELIM-112.061e0) && WAVENO FREQSI[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - if (N > 1) - N = 2 * N - 1; - DD = 1. - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * DD; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * DD; - return exp(-(XWL1 * (1. - DT) + XWL2 * DT)) * 9.; + NT=min(8,(int)floor(T[J]/1000.)-3); if(NT<1) NT=1; + DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); + for(N=0; N<9; N++) if(FREQ>FREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + DD=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*DD; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*DD; + return exp(-(XWL1*(1.-DT)+XWL2*DT))*9.; } double SI1OP_new(int J) /* Cross-section */ { /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[33] = { - 59962.284, 59100., 59077.112, 58893.40, 58801.529, - 58777., 57488.974, 56503.346, 54225.621, 53387.34, - 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, - 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, - 40991.884, 39859.920, 15394.370, 6298.850, 223.157, - 77.115, 0.000, 94000., 79664.0, 72000., - 56698.738, 45303.310, 33326.053}; - static double GLEV[33] = { - 9., 56., 15., 7., 3., 28., 21., 5., 15., 3., 7., 1., 9., 5., 21., - 3., 9., 15., 5., 3., 3., 9., 1., 5., 5., 3., 1., 3., 3., 5., 12., 15., 5.}; + static double ELEV[33]={ + 59962.284, 59100., 59077.112, 58893.40, 58801.529, + 58777., 57488.974, 56503.346, 54225.621, 53387.34, + 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, + 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, + 40991.884, 39859.920, 15394.370, 6298.850, 223.157, + 77.115, 0.000, 94000., 79664.0, 72000., + 56698.738, 45303.310, 33326.053}; + static double GLEV[33]={ + 9.,56.,15.,7.,3.,28.,21.,5.,15.,3.,7.,1.,9.,5.,21., + 3.,9.,15.,5.,3.,3.,9.,1.,5.,5.,3.,1.,3.,3.,5.,12.,15.,5.}; double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, - DEGEN, GFACTOR, aSi1op; + DEGEN, GFACTOR, aSi1op; int I; - HCKT = HKT[J] * CLIGHTcm; - FREQ3 = 2.815E29 / FREQ / FREQ / FREQ; - WAVENO = FREQ / CLIGHTcm; - RYD = 109732.298e0; - - for (I = 0; I < 33; I++) - { - BOLT[I] = GLEV[I] * exp(-ELEV[I] * HCKT); - X[I] = 0.; - } - - while (1) - { - // Si II 3s2 3p 2P average - ELIM = 65939.18e0; - - // 3s2 3p4d 3P - // ELEV=59962.284 - if (WAVENO < ELIM - ELEV[0]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); - X[0] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4f (2P3/2)4f - // ELEV=59100. - if (WAVENO < ELIM - ELEV[1]) - break; - - // GLEV=56. - ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); - X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s2 3p4d 3D - // ELEV=59077.112 - if (WAVENO < ELIM - ELEV[2]) - break; - - // GLEV=15. - ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); - X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1F - // ELEV=58893.40 - if (WAVENO < ELIM - ELEV[3]) - break; - - // GLEV=7. - ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); - X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1P - // ELEV=58801.529 - if (WAVENO < ELIM - ELEV[4]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); - X[4] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4f (2P1/2)4f - // ELEV=58777. - if (WAVENO < ELIM - ELEV[5]) - break; - - // GLEV=28. - ZEFF2 = 16. / RYD * (ELIM - ELEV[5]); - X[5] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s2 3p4d 3F - // ELEV=57488.974 - if (WAVENO < ELIM - ELEV[6]) - break; - - // GLEV=21. - ZEFF2 = 16. / RYD * (ELIM - ELEV[6]); - X[6] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1D - // ELEV=56503.346 - if (WAVENO < ELIM - ELEV[7]) - break; - - // GLEV=5. - ZEFF2 = 16. / RYD * (ELIM - ELEV[7]); - X[7] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p3d 3D - // ELEV=54225.621 - if (WAVENO < ELIM - ELEV[8]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); - X[8] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p3d 1P - // ELEV=53387.34 - if (WAVENO < ELIM - ELEV[9]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); - X[9] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p3d 1F - // ELEV=53362.24 - if (WAVENO < ELIM - ELEV[10]) - break; - - // GLEV=7. - ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); - X[10] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 1S - // ELEV=51612.012 - if (WAVENO < ELIM - ELEV[11]) - break; - - // GLEV=1. - ZEFF2 = 16. / RYD * (ELIM - ELEV[11]); - X[11] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 3P - // ELEV=50533.424 - if (WAVENO < ELIM - ELEV[12]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); - X[12] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 1D - // ELEV=50189.389 - if (WAVENO < ELIM - ELEV[13]) - break; - - // GLEV=5. - ZEFF2 = 16. / RYD * (ELIM - ELEV[13]); - X[13] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 3F - // ELEV=49965.894 - if (WAVENO < ELIM - ELEV[14]) - break; - - // GLEV=21. - ZEFF2 = 9. / RYD * (ELIM - ELEV[14]); - X[14] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 3S - // ELEV=49399.670 - if (WAVENO < ELIM - ELEV[15]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[15]); - X[15] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4p 3P - // ELEV=49128.131 - if (WAVENO < ELIM - ELEV[16]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[16]); - X[16] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4p 3D - // ELEV=48161.459 - if (WAVENO < ELIM - ELEV[17]) - break; - - // GLEV=15. - ZEFF2 = 16. / RYD * (ELIM - ELEV[17]); - X[17] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 1D - // ELEV=47351.554 - if (WAVENO < ELIM - ELEV[18]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[18]); - X[18] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 3p4p 1P - // ELEV=47284.061 - if (WAVENO < ELIM - ELEV[19]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[19]); - X[19] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4s 1P - // ELEV=40991.884 - if (WAVENO < ELIM - ELEV[20]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[20]); - X[20] = XKARZAS(FREQ, ZEFF2, 4, 0); - // 3s2 3p4s 3P - // ELEV=39859.920 - if (WAVENO < ELIM - ELEV[21]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[21]); - X[21] = XKARZAS(FREQ, ZEFF2, 4, 0); + HCKT=HKT[J]*CLIGHTcm; + FREQ3=2.815E29/FREQ/FREQ/FREQ; + WAVENO=FREQ/CLIGHTcm; + RYD=109732.298e0; + + for(I=0; I<33; I++) + { + BOLT[I]=GLEV[I]*exp(-ELEV[I]*HCKT); + X[I]=0.; + } + + while(1) + { +//Si II 3s2 3p 2P average + ELIM=65939.18e0; + +// 3s2 3p4d 3P +// ELEV=59962.284 + if(WAVENO WN0 + WNSTEP * (n_WN - 1)) - return 0.; - i_wn = (WAVENO - WN0) / WNSTEP; - FACTOR = (WAVENO - WN0 - i_wn * WNSTEP) / WNSTEP; - fe1op = 0.e0; - for (i_en = 0; i_en < n_Ebin; i_en++) + WAVENO=FREQ/CLIGHTcm; + kT_eV=TK[J]/1.602176565e-12; // Changing kT from erg/K to eV/K + if(WAVENOWN0+WNSTEP*(n_WN-1)) return 0.; + i_wn=(WAVENO-WN0)/WNSTEP; + FACTOR=(WAVENO-WN0-i_wn*WNSTEP)/WNSTEP; + fe1op=0.e0; + for(i_en=0; i_en= 105) - return 0.; - if (T[J] >= 9000.) - return 0.; - - EN = N * 0.1; - for (IT = 0; IT < 15; IT++) - CROSSCHT[IT] = CROSSCH[N - 1][IT] + (CROSSCH[N][IT] - CROSSCH[N - 1][IT]) * (EVOLT - EN) / 0.1; - IT = (T[J] - 2000.) / 500.; - IT = max(IT, 0); - TN = (IT + 1) * 500. + 1500.; - CHop = pow10(CROSSCHT[IT] + (CROSSCHT[IT + 1] - CROSSCHT[IT]) * (T[J] - TN) / 500.); - return CHop * PARTITION_FUNCTIONS[J][IXCH]; + int N, IT; + + WAVENO=FREQ/CLIGHTcm; + EVOLT=WAVENO/8065.479e0; + N=EVOLT*10.; + if(N<20 || N>=105) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1; + for(IT=0; IT<15; IT++) + CROSSCHT[IT]=CROSSCH[N-1][IT]+(CROSSCH[N][IT]-CROSSCH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + CHop=pow10(CROSSCHT[IT]+(CROSSCHT[IT+1]-CROSSCHT[IT])*(T[J]-TN)/500.); + return CHop*PARTITION_FUNCTIONS[J][IXCH]; } -double NHOP(int J) -{ - /* - Cross-sections of Fe 1 photoionization time - This routine is based on data provided by Phillip Stancil - */ +double NHOP(int J) /* Cross-sections of Fe 1 photoionization time */ +{ /* This routine is based on data provided by Phillip Stancil */ static double WL0, WLSTEP; - static int n_WL = 4701, n_Temp = 15, first = 1; + static int n_WL=4701, n_Temp=15, first=1; static float T_TBL[15]; static double GCROSS[4701][15][3]; double WAVE, factor_wl, factor_temp, f1, f2, NHop; int i_wl, i_temp, i; - if (first) + if(first) { char path[512]; FILE *NHop_data; @@ -4118,395 +3987,419 @@ double NHOP(int J) char head[2048]; float gauss_fwhm; - strncpy(path, PATH, PATHLEN + 1); - strcat(path, DATAFILE_NH); - NHop_data = fopen(path, "rb"); + strncpy(path, PATH, PATHLEN+1); + strncat(path, "NH_Stancil2018.dat.INTEL", strlen("NH_Stancil2018.dat.INTEL")+1); + NHop_data=fopen(path, "rb"); - i = fread(&headlen, sizeof(int), 1, NHop_data); - if (change_byte_order) - headlen = *(int *)ByteSwap((char *)&headlen, 4); + i=fread(&headlen, sizeof(int), 1, NHop_data); + if(change_byte_order) headlen=*(int *)ByteSwap((char *)&headlen, 4); - i = fread(head, 1, headlen, NHop_data); + i=fread(head, 1, headlen, NHop_data); - i = fread(&gauss_fwhm, sizeof(float), 1, NHop_data); - if (change_byte_order) - gauss_fwhm = *(float *)ByteSwap((char *)&gauss_fwhm, 4); + i=fread(&gauss_fwhm, sizeof(float), 1, NHop_data); + if(change_byte_order) gauss_fwhm=*(float *)ByteSwap((char *)&gauss_fwhm, 4); - i = fread(&n_etrans, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_etrans = *(int *)ByteSwap((char *)&n_etrans, 4); + i=fread(&n_etrans, sizeof(int), 1, NHop_data); + if(change_byte_order) n_etrans=*(int *)ByteSwap((char *)&n_etrans, 4); - i = fread(&n_Temp, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_Temp = *(int *)ByteSwap((char *)&n_Temp, 4); + i=fread(&n_Temp, sizeof(int), 1, NHop_data); + if(change_byte_order) n_Temp=*(int *)ByteSwap((char *)&n_Temp, 4); - i = fread(&n_WL, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_WL = *(int *)ByteSwap((char *)&n_WL, 4); + i=fread(&n_WL, sizeof(int), 1, NHop_data); + if(change_byte_order) n_WL=*(int *)ByteSwap((char *)&n_WL, 4); - i = fread(&WL0, sizeof(double), 1, NHop_data); - if (change_byte_order) - WL0 = *(double *)ByteSwap((char *)&WL0, 8); + i=fread(&WL0, sizeof(double), 1, NHop_data); + if(change_byte_order) WL0=*(double *)ByteSwap((char *)&WL0, 8); - i = fread(&WLSTEP, sizeof(double), 1, NHop_data); - if (change_byte_order) - WLSTEP = *(double *)ByteSwap((char *)&WLSTEP, 8); + i=fread(&WLSTEP, sizeof(double), 1, NHop_data); + if(change_byte_order) WLSTEP=*(double *)ByteSwap((char *)&WLSTEP, 8); - i = fread(T_TBL, sizeof(float), n_Temp, NHop_data); - if (change_byte_order) + i=fread(T_TBL, sizeof(float), n_Temp, NHop_data); + if(change_byte_order) { - for (i_temp = 0; i_temp < n_Temp; i_temp++) - T_TBL[i_temp] = *(float *)ByteSwap((char *)(T_TBL + i_temp), 4); + for(i_temp=0; i_temp WL0 + WLSTEP * (n_WL - 1)) - return 0.; - if (T[J] < T_TBL[0] || T[J] > T_TBL[n_Temp - 1]) - return 0.; + WAVE=CLIGHT/FREQ; + if(WAVEWL0+WLSTEP*(n_WL-1)) return 0.; + if(T[J]T_TBL[n_Temp-1]) return 0.; - i_wl = (WAVE - WL0) / WLSTEP; - factor_wl = (WAVE - WL0 - i_wl * WLSTEP) / WLSTEP; + i_wl=(WAVE-WL0)/WLSTEP; + factor_wl=(WAVE-WL0-i_wl*WLSTEP)/WLSTEP; - for (i_temp = 0; i_temp < n_Temp - 1; i_temp++) - if (T_TBL[i_temp + 1] > T[J]) - break; - factor_temp = (T[J] - T_TBL[i_temp]) / (T_TBL[i_temp + 1] - T_TBL[i_temp]); + for(i_temp=0; i_tempT[J]) break; + factor_temp=(T[J]-T_TBL[i_temp])/(T_TBL[i_temp+1]-T_TBL[i_temp]); - f1 = (GCROSS[i_wl][i_temp + 1][0] - GCROSS[i_wl][i_temp][0]) * factor_temp + GCROSS[i_wl][i_temp][0]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][0] - GCROSS[i_wl + 1][i_temp][0]) * factor_temp + GCROSS[i_wl + 1][i_temp][0]; - NHop = (f2 - f1) * factor_wl + f1; + f1=(GCROSS[i_wl ][i_temp+1][0]-GCROSS[i_wl ][i_temp][0])*factor_temp+GCROSS[i_wl ][i_temp][0]; + f2=(GCROSS[i_wl+1][i_temp+1][0]-GCROSS[i_wl+1][i_temp][0])*factor_temp+GCROSS[i_wl+1][i_temp][0]; + NHop=(f2-f1)*factor_wl+f1; - f1 = (GCROSS[i_wl][i_temp + 1][1] - GCROSS[i_wl][i_temp][1]) * factor_temp + GCROSS[i_wl][i_temp][1]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][1] - GCROSS[i_wl + 1][i_temp][1]) * factor_temp + GCROSS[i_wl + 1][i_temp][1]; - NHop += (f2 - f1) * factor_wl + f1; + f1=(GCROSS[i_wl ][i_temp+1][1]-GCROSS[i_wl ][i_temp][1])*factor_temp+GCROSS[i_wl ][i_temp][1]; + f2=(GCROSS[i_wl+1][i_temp+1][1]-GCROSS[i_wl+1][i_temp][1])*factor_temp+GCROSS[i_wl+1][i_temp][1]; + NHop+=(f2-f1)*factor_wl+f1; - factor_temp = (1. / T[J] - 1. / T_TBL[i_temp]) / (1. / T_TBL[i_temp + 1] - 1. / T_TBL[i_temp]); - f1 = (GCROSS[i_wl][i_temp + 1][2] - GCROSS[i_wl][i_temp][2]) * factor_temp + GCROSS[i_wl][i_temp][2]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][2] - GCROSS[i_wl + 1][i_temp][2]) * factor_temp + GCROSS[i_wl + 1][i_temp][2]; - NHop += pow10((f2 - f1) * factor_wl + f1); + factor_temp=(1./T[J]-1./T_TBL[i_temp])/(1./T_TBL[i_temp+1]-1./T_TBL[i_temp]); + f1=(GCROSS[i_wl ][i_temp+1][2]-GCROSS[i_wl ][i_temp][2])*factor_temp+GCROSS[i_wl ][i_temp][2]; + f2=(GCROSS[i_wl+1][i_temp+1][2]-GCROSS[i_wl+1][i_temp][2])*factor_temp+GCROSS[i_wl+1][i_temp][2]; + NHop+=pow10((f2-f1)*factor_wl+f1); - return NHop * PARTITION_FUNCTIONS[J][IXNH]; + return NHop*PARTITION_FUNCTIONS[J][IXNH]; } double OHOP(int J) { - static double CROSSOH[130][15] = - {{-30.855, -29.121, -27.976, -27.166, -26.566, -26.106, -25.742, // 2.1 - -25.448, -25.207, -25.006, -24.836, -24.691, -24.566, -24.457, -24.363}, // 2.1 - {-30.494, -28.760, -27.615, -26.806, -26.206, -25.745, -25.381, // 2.2 - -25.088, -24.846, -24.645, -24.475, -24.330, -24.205, -24.097, -24.002}, // 2.2 - {-30.157, -28.425, -27.280, -26.472, -25.872, -25.411, -25.048, // 2.3 - -24.754, -24.513, -24.312, -24.142, -23.997, -23.872, -23.764, -23.669}, // 2.3 - {-29.848, -28.117, -26.974, -26.165, -25.566, -25.105, -24.742, // 2.4 - -24.448, -24.207, -24.006, -23.836, -23.692, -23.567, -23.458, -23.364}, // 2.4 - {-29.567, -27.837, -26.693, -25.885, -25.286, -24.826, -24.462, // 2.5 - -24.169, -23.928, -23.727, -23.557, -23.412, -23.287, -23.179, -23.084}, // 2.5 - {-29.307, -27.578, -26.436, -25.628, -25.029, -24.569, -24.205, // 2.6 - -23.912, -23.671, -23.470, -23.300, -23.155, -23.031, -22.922, -22.828}, // 2.6 - {-29.068, -27.341, -26.199, -25.391, -24.792, -24.332, -23.969, // 2.7 - -23.676, -23.435, -23.234, -23.064, -22.920, -22.795, -22.687, -22.592}, // 2.7 - {-28.820, -27.115, -25.978, -25.172, -24.574, -24.115, -23.752, // 2.8 - -23.459, -23.218, -23.017, -22.848, -22.703, -22.579, -22.470, -22.376}, // 2.8 - {-28.540, -26.891, -25.768, -24.968, -24.372, -23.914, -23.552, // 2.9 - -23.259, -23.019, -22.818, -22.649, -22.504, -22.380, -22.272, -22.177}, // 2.9 - {-28.275, -26.681, -25.574, -24.779, -24.186, -23.729, -23.368, // 3.0 - -23.076, -22.836, -22.636, -22.467, -22.322, -22.198, -22.090, -21.996}, // 3.0 - {-27.993, -26.470, -25.388, -24.602, -24.014, -23.560, -23.200, // 3.1 - -22.909, -22.669, -22.470, -22.301, -22.157, -22.033, -21.925, -21.831}, // 3.1 - {-27.698, -26.252, -25.204, -24.433, -23.851, -23.401, -23.043, // 3.2 - -22.754, -22.515, -22.316, -22.148, -22.005, -21.881, -21.773, -21.679}, // 3.2 - {-27.398, -26.026, -25.019, -24.267, -23.696, -23.251, -22.896, // 3.3 - -22.609, -22.372, -22.174, -22.007, -21.864, -21.741, -21.634, -21.540}, // 3.3 - {-27.100, -25.791, -24.828, -24.102, -23.543, -23.106, -22.756, // 3.4 - -22.472, -22.238, -22.041, -21.875, -21.733, -21.611, -21.504, -21.411}, // 3.4 - {-26.807, -25.549, -24.631, -23.933, -23.391, -22.964, -22.621, // 3.5 - -22.341, -22.109, -21.915, -21.751, -21.610, -21.488, -21.383, -21.290}, // 3.5 - {-26.531, -25.310, -24.431, -23.761, -23.238, -22.823, -22.488, // 3.6 - -22.214, -21.986, -21.795, -21.633, -21.494, -21.374, -21.269, -21.178}, // 3.6 - {-26.239, -25.066, -24.225, -23.585, -23.082, -22.681, -22.356, // 3.7 - -22.089, -21.866, -21.679, -21.520, -21.383, -21.265, -21.162, -21.072}, // 3.7 - {-25.945, -24.824, -24.017, -23.405, -22.923, -22.538, -22.223, // 3.8 - -21.964, -21.748, -21.565, -21.410, -21.276, -21.160, -21.059, -20.970}, // 3.8 - {-25.663, -24.587, -23.810, -23.222, -22.761, -22.391, -22.088, // 3.9 - -21.838, -21.629, -21.452, -21.300, -21.170, -21.057, -20.958, -20.872}, // 3.9 - {-25.372, -24.350, -23.603, -23.038, -22.596, -22.241, -21.950, // 4.0 - -21.710, -21.508, -21.337, -21.190, -21.064, -20.954, -20.858, -20.774}, // 4.0 - {-25.076, -24.111, -23.396, -22.853, -22.429, -22.088, -21.809, // 4.1 - -21.578, -21.384, -21.220, -21.078, -20.957, -20.851, -20.758, -20.676}, // 4.1 - {-24.779, -23.870, -23.189, -22.669, -22.261, -21.934, -21.667, // 4.2 - -21.445, -21.259, -21.101, -20.965, -20.848, -20.746, -20.656, -20.578}, // 4.2 - {-24.486, -23.629, -22.983, -22.486, -22.095, -21.781, -21.524, // 4.3 - -21.311, -21.132, -20.980, -20.850, -20.737, -20.639, -20.553, -20.478}, // 4.3 - {-24.183, -23.382, -22.774, -22.302, -21.928, -21.627, -21.381, // 4.4 - -21.177, -21.005, -20.859, -20.734, -20.625, -20.531, -20.449, -20.376}, // 4.4 - {-23.867, -23.127, -22.561, -22.116, -21.761, -21.474, -21.238, // 4.5 - -21.043, -20.878, -20.738, -20.617, -20.513, -20.423, -20.344, -20.274}, // 4.5 - {-23.538, -22.862, -22.340, -21.926, -21.592, -21.320, -21.096, // 4.6 - -20.909, -20.751, -20.617, -20.502, -20.402, -20.315, -20.239, -20.172}, // 4.6 - {-23.234, -22.604, -22.120, -21.734, -21.422, -21.166, -20.953, // 4.7 - -20.776, -20.625, -20.497, -20.387, -20.291, -20.208, -20.135, -20.071}, // 4.7 - {-22.934, -22.347, -21.898, -21.541, -21.250, -21.010, -20.811, // 4.8 - -20.643, -20.500, -20.378, -20.273, -20.182, -20.102, -20.033, -19.971}, // 4.8 - {-22.637, -22.092, -21.676, -21.345, -21.075, -20.853, -20.666, // 4.9 - -20.508, -20.374, -20.259, -20.159, -20.073, -19.997, -19.931, -19.872}, // 4.9 - {-22.337, -21.835, -21.452, -21.147, -20.899, -20.693, -20.520, // 5.0 - -20.373, -20.247, -20.139, -20.046, -19.964, -19.892, -19.830, -19.774}, // 5.0 - {-22.049, -21.584, -21.230, -20.950, -20.721, -20.531, -20.372, // 5.1 - -20.236, -20.119, -20.019, -19.931, -19.855, -19.788, -19.729, -19.676}, // 5.1 - {-21.768, -21.337, -21.011, -20.754, -20.544, -20.370, -20.223, // 5.2 - -20.098, -19.991, -19.898, -19.817, -19.746, -19.683, -19.628, -19.579}, // 5.2 - {-21.494, -21.096, -20.796, -20.559, -20.367, -20.208, -20.074, // 5.3 - -19.960, -19.861, -19.776, -19.701, -19.636, -19.578, -19.527, -19.482}, // 5.3 - {-21.233, -20.861, -20.585, -20.368, -20.193, -20.048, -19.926, // 5.4 - -19.821, -19.732, -19.654, -19.586, -19.526, -19.473, -19.426, -19.384}, // 5.4 - {-20.983, -20.635, -20.380, -20.181, -20.021, -19.889, -19.778, // 5.5 - -19.683, -19.602, -19.531, -19.469, -19.415, -19.367, -19.324, -19.286}, // 5.5 - {-20.743, -20.418, -20.182, -19.999, -19.853, -19.733, -19.633, // 5.6 - -19.547, -19.474, -19.410, -19.354, -19.305, -19.261, -19.223, -19.189}, // 5.6 - {-20.515, -20.210, -19.991, -19.824, -19.690, -19.581, -19.490, // 5.7 - -19.413, -19.347, -19.290, -19.240, -19.196, -19.157, -19.122, -19.092}, // 5.7 - {-20.297, -20.011, -19.808, -19.654, -19.532, -19.434, -19.352, // 5.8 - -19.282, -19.223, -19.172, -19.127, -19.088, -19.054, -19.023, -18.996}, // 5.8 - {-20.090, -19.822, -19.633, -19.491, -19.381, -19.291, -19.218, // 5.9 - -19.156, -19.103, -19.057, -19.018, -18.983, -18.952, -18.925, -18.901}, // 5.9 - {-19.893, -19.642, -19.467, -19.337, -19.236, -19.155, -19.089, // 6.0 - -19.034, -18.987, -18.946, -18.912, -18.881, -18.854, -18.831, -18.810}, // 6.0 - {-19.705, -19.472, -19.309, -19.190, -19.098, -19.025, -18.966, // 6.1 - -18.917, -18.876, -18.840, -18.810, -18.783, -18.760, -18.739, -18.721}, // 6.1 - {-19.527, -19.310, -19.161, -19.051, -18.968, -18.903, -18.851, // 6.2 - -18.807, -18.771, -18.740, -18.713, -18.690, -18.670, -18.653, -18.637}, // 6.2 - {-19.357, -19.159, -19.022, -18.922, -18.847, -18.789, -18.743, // 6.3 - -18.704, -18.673, -18.646, -18.623, -18.603, -18.586, -18.571, -18.558}, // 6.3 - {-19.195, -19.016, -18.892, -18.803, -18.736, -18.684, -18.643, // 6.4 - -18.610, -18.583, -18.560, -18.540, -18.523, -18.509, -18.496, -18.485}, // 6.4 - {-19.042, -18.883, -18.772, -18.693, -18.634, -18.589, -18.553, // 6.5 - -18.525, -18.501, -18.481, -18.465, -18.451, -18.438, -18.428, -18.419}, // 6.5 - {-18.894, -18.758, -18.662, -18.593, -18.542, -18.503, -18.473, // 6.6 - -18.448, -18.428, -18.412, -18.398, -18.386, -18.376, -18.367, -18.359}, // 6.6 - {-18.752, -18.639, -18.559, -18.501, -18.458, -18.426, -18.400, // 6.7 - -18.380, -18.363, -18.350, -18.338, -18.328, -18.320, -18.313, -18.306}, // 6.7 - {-18.611, -18.523, -18.460, -18.415, -18.381, -18.355, -18.334, // 6.8 - -18.318, -18.304, -18.293, -18.284, -18.276, -18.269, -18.263, -18.258}, // 6.8 - {-18.471, -18.408, -18.362, -18.329, -18.304, -18.285, -18.269, // 6.9 - -18.257, -18.247, -18.238, -18.231, -18.224, -18.219, -18.214, -18.210}, // 6.9 - {-18.330, -18.290, -18.261, -18.239, -18.223, -18.211, -18.201, // 7.0 - -18.192, -18.185, -18.179, -18.174, -18.169, -18.165, -18.162, -18.159}, // 7.0 - {-18.190, -18.168, -18.154, -18.143, -18.135, -18.129, -18.124, // 7.1 - -18.120, -18.116, -18.112, -18.109, -18.106, -18.104, -18.102, -18.100}, // 7.1 - {-18.055, -18.047, -18.043, -18.042, -18.040, -18.039, -18.039, // 7.2 - -18.038, -18.037, -18.036, -18.035, -18.034, -18.033, -18.033, -18.032}, // 7.2 - {-17.929, -17.931, -17.935, -17.939, -17.943, -17.946, -17.948, // 7.3 - -17.950, -17.952, -17.953, -17.955, -17.956, -17.957, -17.958, -17.959}, // 7.3 - {-17.818, -17.826, -17.834, -17.842, -17.849, -17.855, -17.860, // 7.4 - -17.865, -17.869, -17.872, -17.875, -17.878, -17.881, -17.883, -17.886}, // 7.4 - {-17.724, -17.736, -17.747, -17.758, -17.767, -17.775, -17.782, // 7.5 - -17.788, -17.793, -17.798, -17.803, -17.807, -17.811, -17.815, -17.819}, // 7.5 - {-17.651, -17.665, -17.678, -17.690, -17.701, -17.710, -17.718, // 7.6 - -17.725, -17.732, -17.738, -17.744, -17.749, -17.755, -17.760, -17.765}, // 7.6 - {-17.601, -17.615, -17.629, -17.642, -17.653, -17.663, -17.672, // 7.7 - -17.680, -17.688, -17.695, -17.701, -17.708, -17.714, -17.720, -17.726}, // 7.7 - {-17.572, -17.587, -17.602, -17.614, -17.626, -17.636, -17.645, // 7.8 - -17.654, -17.662, -17.670, -17.677, -17.684, -17.691, -17.698, -17.704}, // 7.8 - {-17.565, -17.581, -17.595, -17.607, -17.619, -17.629, -17.638, // 7.9 - -17.647, -17.656, -17.664, -17.671, -17.679, -17.686, -17.693, -17.700}, // 7.9 - {-17.580, -17.594, -17.608, -17.620, -17.630, -17.640, -17.650, // 8.0 - -17.658, -17.667, -17.675, -17.682, -17.690, -17.697, -17.704, -17.711}, // 8.0 - {-17.613, -17.626, -17.639, -17.649, -17.659, -17.669, -17.677, // 8.1 - -17.686, -17.694, -17.701, -17.709, -17.716, -17.723, -17.730, -17.737}, // 8.1 - {-17.663, -17.675, -17.685, -17.695, -17.703, -17.711, -17.719, // 8.2 - -17.727, -17.734, -17.741, -17.748, -17.755, -17.761, -17.768, -17.774}, // 8.2 - {-17.728, -17.737, -17.745, -17.752, -17.759, -17.766, -17.772, // 8.3 - -17.778, -17.785, -17.791, -17.797, -17.803, -17.808, -17.814, -17.820}, // 8.3 - {-17.803, -17.809, -17.814, -17.818, -17.823, -17.828, -17.832, // 8.4 - -17.837, -17.842, -17.847, -17.852, -17.856, -17.861, -17.866, -17.871}, // 8.4 - {-17.884, -17.886, -17.888, -17.889, -17.891, -17.893, -17.896, // 8.5 - -17.899, -17.902, -17.905, -17.908, -17.912, -17.915, -17.919, -17.922}, // 8.5 - {-17.966, -17.964, -17.961, -17.959, -17.958, -17.958, -17.958, // 8.6 - -17.959, -17.960, -17.961, -17.963, -17.964, -17.966, -17.968, -17.970}, // 8.6 - {-18.040, -18.034, -18.028, -18.023, -18.019, -18.016, -18.013, // 8.7 - -18.012, -18.010, -18.010, -18.009, -18.009, -18.009, -18.009, -18.010}, // 8.7 - {-18.096, -18.087, -18.078, -18.071, -18.065, -18.059, -18.055, // 8.8 - -18.051, -18.047, -18.045, -18.042, -18.040, -18.039, -18.037, -18.036}, // 8.8 - {-18.125, -18.115, -18.105, -18.097, -18.089, -18.082, -18.076, // 8.9 - -18.070, -18.065, -18.061, -18.057, -18.053, -18.051, -18.048, -18.046}, // 8.9 - {-18.120, -18.112, -18.103, -18.095, -18.087, -18.079, -18.072, // 9.0 - -18.066, -18.060, -18.055, -18.050, -18.046, -18.042, -18.039, -18.036}, // 9.0 - {-18.083, -18.078, -18.071, -18.064, -18.057, -18.050, -18.044, // 9.1 - -18.037, -18.032, -18.026, -18.022, -18.017, -18.014, -18.010, -18.007}, // 9.1 - {-18.025, -18.022, -18.017, -18.012, -18.006, -18.000, -17.994, // 9.2 - -17.989, -17.984, -17.979, -17.975, -17.971, -17.968, -17.965, -17.963}, // 9.2 - {-17.957, -17.955, -17.952, -17.948, -17.943, -17.938, -17.934, // 9.3 - -17.929, -17.925, -17.922, -17.918, -17.916, -17.913, -17.911, -17.910}, // 9.3 - {-17.890, -17.889, -17.886, -17.882, -17.879, -17.875, -17.871, // 9.4 - -17.867, -17.864, -17.862, -17.860, -17.858, -17.857, -17.856, -17.855}, // 9.4 - {-17.831, -17.829, -17.826, -17.822, -17.819, -17.815, -17.812, // 9.5 - -17.810, -17.807, -17.806, -17.804, -17.803, -17.803, -17.803, -17.803}, // 9.5 - {-17.786, -17.782, -17.777, -17.773, -17.769, -17.766, -17.763, // 9.6 - -17.761, -17.759, -17.758, -17.757, -17.757, -17.757, -17.758, -17.759}, // 9.6 - {-17.753, -17.747, -17.741, -17.735, -17.731, -17.727, -17.724, // 9.7 - -17.722, -17.721, -17.720, -17.720, -17.720, -17.721, -17.722, -17.724}, // 9.7 - {-17.733, -17.724, -17.716, -17.709, -17.703, -17.699, -17.696, // 9.8 - -17.694, -17.693, -17.692, -17.692, -17.693, -17.694, -17.695, -17.697}, // 9.8 - {-17.723, -17.711, -17.700, -17.691, -17.685, -17.680, -17.676, // 9.9 - -17.674, -17.673, -17.672, -17.673, -17.673, -17.675, -17.676, -17.678}, // 9.9 - {-17.718, -17.702, -17.689, -17.679, -17.672, -17.667, -17.663, // 10.0 - -17.660, -17.659, -17.659, -17.659, -17.660, -17.661, -17.663, -17.665}, // 10.0 - {-17.713, -17.695, -17.681, -17.670, -17.662, -17.656, -17.653, // 10.1 - -17.650, -17.649, -17.649, -17.649, -17.650, -17.651, -17.653, -17.655}, // 10.1 - {-17.705, -17.686, -17.671, -17.660, -17.652, -17.647, -17.643, // 10.2 - -17.641, -17.640, -17.640, -17.640, -17.641, -17.643, -17.645, -17.647}, // 10.2 - {-17.690, -17.671, -17.657, -17.647, -17.640, -17.635, -17.632, // 10.3 - -17.630, -17.630, -17.630, -17.631, -17.632, -17.634, -17.636, -17.639}, // 10.3 - {-17.667, -17.649, -17.637, -17.629, -17.623, -17.619, -17.618, // 10.4 - -17.617, -17.617, -17.618, -17.619, -17.621, -17.623, -17.626, -17.628}, // 10.4 - {-17.635, -17.621, -17.611, -17.605, -17.601, -17.600, -17.599, // 10.5 - -17.599, -17.601, -17.602, -17.604, -17.607, -17.609, -17.612, -17.615}, // 10.5 - {-17.596, -17.585, -17.579, -17.576, -17.575, -17.575, -17.576, // 10.6 - -17.578, -17.580, -17.582, -17.585, -17.588, -17.591, -17.595, -17.598}, // 10.6 - {-17.550, -17.544, -17.542, -17.542, -17.544, -17.546, -17.548, // 10.7 - -17.552, -17.555, -17.558, -17.562, -17.566, -17.570, -17.573, -17.577}, // 10.7 - {-17.501, -17.500, -17.501, -17.504, -17.508, -17.513, -17.517, // 10.8 - -17.521, -17.526, -17.530, -17.535, -17.539, -17.544, -17.548, -17.553}, // 10.8 - {-17.449, -17.452, -17.457, -17.463, -17.470, -17.476, -17.482, // 10.9 - -17.488, -17.493, -17.499, -17.504, -17.509, -17.514, -17.519, -17.524}, // 10.9 - {-17.396, -17.403, -17.412, -17.420, -17.429, -17.437, -17.444, // 11.0 - -17.451, -17.458, -17.464, -17.470, -17.476, -17.481, -17.487, -17.492}, // 11.0 - {-17.344, -17.355, -17.366, -17.377, -17.387, -17.396, -17.405, // 11.1 - -17.413, -17.420, -17.427, -17.434, -17.440, -17.446, -17.452, -17.458}, // 11.1 - {-17.295, -17.307, -17.321, -17.333, -17.345, -17.355, -17.365, // 11.2 - -17.373, -17.382, -17.389, -17.397, -17.404, -17.410, -17.417, -17.423}, // 11.2 - {-17.249, -17.264, -17.278, -17.292, -17.304, -17.316, -17.326, // 11.3 - -17.335, -17.344, -17.352, -17.360, -17.368, -17.375, -17.382, -17.389}, // 11.3 - {-17.209, -17.225, -17.241, -17.255, -17.268, -17.280, -17.291, // 11.4 - -17.301, -17.310, -17.319, -17.327, -17.335, -17.343, -17.350, -17.357}, // 11.4 - {-17.177, -17.194, -17.210, -17.225, -17.239, -17.251, -17.262, // 11.5 - -17.272, -17.282, -17.291, -17.300, -17.308, -17.316, -17.324, -17.331}, // 11.5 - {-17.154, -17.172, -17.189, -17.204, -17.218, -17.230, -17.242, // 11.6 - -17.252, -17.262, -17.272, -17.280, -17.289, -17.298, -17.306, -17.314}, // 11.6 - {-17.144, -17.162, -17.179, -17.194, -17.208, -17.220, -17.232, // 11.7 - -17.242, -17.253, -17.262, -17.271, -17.280, -17.289, -17.297, -17.306}, // 11.7 - {-17.146, -17.164, -17.181, -17.196, -17.210, -17.222, -17.234, // 11.8 - -17.245, -17.255, -17.265, -17.274, -17.283, -17.292, -17.301, -17.309}, // 11.8 - {-17.163, -17.180, -17.197, -17.212, -17.225, -17.237, -17.249, // 11.9 - -17.260, -17.270, -17.280, -17.289, -17.298, -17.307, -17.316, -17.325}, // 11.9 - {-17.193, -17.211, -17.227, -17.241, -17.254, -17.266, -17.277, // 12.0 - -17.288, -17.298, -17.308, -17.317, -17.327, -17.336, -17.345, -17.353}, // 12.0 - {-17.239, -17.256, -17.271, -17.284, -17.297, -17.309, -17.320, // 12.1 - -17.330, -17.340, -17.350, -17.359, -17.369, -17.378, -17.387, -17.395}, // 12.1 - {-17.299, -17.315, -17.329, -17.342, -17.354, -17.365, -17.376, // 12.2 - -17.386, -17.396, -17.405, -17.415, -17.424, -17.433, -17.442, -17.451}, // 12.2 - {-17.373, -17.388, -17.402, -17.414, -17.425, -17.436, -17.446, // 12.3 - -17.456, -17.466, -17.475, -17.484, -17.493, -17.502, -17.511, -17.520}, // 12.3 - {-17.462, -17.476, -17.489, -17.500, -17.511, -17.521, -17.531, // 12.4 - -17.541, -17.550, -17.559, -17.569, -17.578, -17.587, -17.595, -17.604}, // 12.4 - {-17.567, -17.581, -17.592, -17.603, -17.613, -17.623, -17.632, // 12.5 - -17.641, -17.651, -17.660, -17.669, -17.678, -17.686, -17.695, -17.704}, // 12.5 - {-17.689, -17.701, -17.712, -17.722, -17.732, -17.741, -17.750, // 12.6 - -17.759, -17.768, -17.777, -17.786, -17.795, -17.803, -17.812, -17.821}, // 12.6 - {-17.829, -17.840, -17.851, -17.860, -17.869, -17.878, -17.887, // 12.7 - -17.896, -17.904, -17.913, -17.922, -17.930, -17.939, -17.948, -17.956}, // 12.7 - {-17.988, -18.000, -18.010, -18.019, -18.028, -18.036, -18.045, // 12.8 - -18.053, -18.062, -18.070, -18.079, -18.087, -18.096, -18.104, -18.112}, // 12.8 - {-18.171, -18.183, -18.192, -18.201, -18.210, -18.218, -18.227, // 12.9 - -18.235, -18.243, -18.252, -18.260, -18.268, -18.277, -18.285, -18.293}, // 12.9 - {-18.381, -18.393, -18.403, -18.413, -18.422, -18.430, -18.438, // 13.0 - -18.447, -18.455, -18.463, -18.471, -18.479, -18.487, -18.495, -18.503}, // 13.0 - {-18.625, -18.638, -18.650, -18.660, -18.669, -18.678, -18.687, // 13.1 - -18.695, -18.703, -18.711, -18.719, -18.726, -18.734, -18.742, -18.750}, // 13.1 - {-18.912, -18.929, -18.943, -18.955, -18.966, -18.975, -18.984, // 13.2 - -18.993, -19.001, -19.008, -19.016, -19.023, -19.031, -19.038, -19.045}, // 13.2 - {-19.260, -19.283, -19.303, -19.320, -19.333, -19.345, -19.355, // 13.3 - -19.364, -19.372, -19.380, -19.387, -19.394, -19.400, -19.407, -19.413}, // 13.3 - {-19.704, -19.740, -19.771, -19.796, -19.816, -19.832, -19.845, // 13.4 - -19.855, -19.863, -19.870, -19.876, -19.882, -19.887, -19.892, -19.897}, // 13.4 - {-20.339, -20.386, -20.424, -20.454, -20.476, -20.492, -20.502, // 13.5 - -20.509, -20.513, -20.516, -20.518, -20.520, -20.521, -20.523, -20.524}, // 13.5 - {-21.052, -21.075, -21.093, -21.105, -21.114, -21.120, -21.123, // 13.6 - -21.125, -21.126, -21.127, -21.128, -21.130, -21.131, -21.133, -21.135}, // 13.6 - {-21.174, -21.203, -21.230, -21.255, -21.278, -21.299, -21.320, // 13.7 - -21.339, -21.357, -21.375, -21.392, -21.408, -21.424, -21.439, -21.454}, // 13.7 - {-21.285, -21.317, -21.346, -21.372, -21.395, -21.416, -21.435, // 13.8 - -21.452, -21.468, -21.483, -21.497, -21.511, -21.524, -21.536, -21.548}, // 13.8 - {-21.396, -21.429, -21.459, -21.486, -21.511, -21.532, -21.551, // 13.9 - -21.569, -21.585, -21.600, -21.614, -21.627, -21.640, -21.652, -21.663}, // 13.9 - {-21.516, -21.549, -21.580, -21.609, -21.635, -21.658, -21.678, // 14.0 - -21.696, -21.713, -21.728, -21.742, -21.755, -21.767, -21.779, -21.790}, // 14.0 - {-21.651, -21.681, -21.711, -21.738, -21.763, -21.785, -21.804, // 14.1 - -21.821, -21.837, -21.851, -21.864, -21.876, -21.887, -21.898, -21.908}, // 14.1 - {-21.810, -21.831, -21.853, -21.874, -21.893, -21.910, -21.925, // 14.2 - -21.938, -21.950, -21.961, -21.971, -21.980, -21.989, -21.998, -22.006}, // 14.2 - {-22.009, -22.016, -22.026, -22.037, -22.048, -22.058, -22.066, // 14.3 - -22.074, -22.081, -22.088, -22.094, -22.099, -22.105, -22.111, -22.117}, // 14.3 - {-22.353, -22.317, -22.296, -22.284, -22.276, -22.270, -22.266, // 14.4 - -22.262, -22.260, -22.258, -22.257, -22.257, -22.257, -22.258, -22.259}, // 14.4 - {-22.705, -22.609, -22.552, -22.515, -22.488, -22.468, -22.451, // 14.5 - 5 - 22.438, -22.427, -22.418, -22.410, -22.405, -22.400, -22.397, -22.395}, // 14.5 - {-22.889, -22.791, -22.731, -22.690, -22.659, -22.634, -22.612, // 14.6 - -22.594, -22.579, -22.566, -22.555, -22.546, -22.539, -22.533, -22.528}, // 14.6 - {-23.211, -23.109, -23.041, -22.989, -22.945, -22.906, -22.872, // 14.7 - -22.842, -22.816, -22.793, -22.774, -22.757, -22.743, -22.732, -22.722}, // 14.7 - {-25.312, -24.669, -24.250, -23.959, -23.746, -23.587, -23.463, // 14.8 - -23.366, -23.288, -23.225, -23.173, -23.131, -23.095, -23.066, -23.041}, // 14.8 - {-25.394, -24.752, -24.333, -24.041, -23.829, -23.669, -23.546, // 14.9 - -23.449, -23.371, -23.308, -23.256, -23.214, -23.178, -23.149, -23.124}, // 14.9 - {-25.430, -24.787, -24.369, -24.077, -23.865, -23.705, -23.582, // 15.0 - -23.484, -23.407, -23.344, -23.292, -23.249, -23.214, -23.185, -23.160}}; // 15.0 + static double CROSSOH[130][15]= + {{-30.855,-29.121,-27.976,-27.166,-26.566,-26.106,-25.742, // 2.1 + -25.448,-25.207,-25.006,-24.836,-24.691,-24.566,-24.457,-24.363}, // 2.1 + {-30.494,-28.760,-27.615,-26.806,-26.206,-25.745,-25.381, // 2.2 + -25.088,-24.846,-24.645,-24.475,-24.330,-24.205,-24.097,-24.002}, // 2.2 + {-30.157,-28.425,-27.280,-26.472,-25.872,-25.411,-25.048, // 2.3 + -24.754,-24.513,-24.312,-24.142,-23.997,-23.872,-23.764,-23.669}, // 2.3 + {-29.848,-28.117,-26.974,-26.165,-25.566,-25.105,-24.742, // 2.4 + -24.448,-24.207,-24.006,-23.836,-23.692,-23.567,-23.458,-23.364}, // 2.4 + {-29.567,-27.837,-26.693,-25.885,-25.286,-24.826,-24.462, // 2.5 + -24.169,-23.928,-23.727,-23.557,-23.412,-23.287,-23.179,-23.084}, // 2.5 + {-29.307,-27.578,-26.436,-25.628,-25.029,-24.569,-24.205, // 2.6 + -23.912,-23.671,-23.470,-23.300,-23.155,-23.031,-22.922,-22.828}, // 2.6 + {-29.068,-27.341,-26.199,-25.391,-24.792,-24.332,-23.969, // 2.7 + -23.676,-23.435,-23.234,-23.064,-22.920,-22.795,-22.687,-22.592}, // 2.7 + {-28.820,-27.115,-25.978,-25.172,-24.574,-24.115,-23.752, // 2.8 + -23.459,-23.218,-23.017,-22.848,-22.703,-22.579,-22.470,-22.376}, // 2.8 + {-28.540,-26.891,-25.768,-24.968,-24.372,-23.914,-23.552, // 2.9 + -23.259,-23.019,-22.818,-22.649,-22.504,-22.380,-22.272,-22.177}, // 2.9 + {-28.275,-26.681,-25.574,-24.779,-24.186,-23.729,-23.368, // 3.0 + -23.076,-22.836,-22.636,-22.467,-22.322,-22.198,-22.090,-21.996}, // 3.0 + {-27.993,-26.470,-25.388,-24.602,-24.014,-23.560,-23.200, // 3.1 + -22.909,-22.669,-22.470,-22.301,-22.157,-22.033,-21.925,-21.831}, // 3.1 + {-27.698,-26.252,-25.204,-24.433,-23.851,-23.401,-23.043, // 3.2 + -22.754,-22.515,-22.316,-22.148,-22.005,-21.881,-21.773,-21.679}, // 3.2 + {-27.398,-26.026,-25.019,-24.267,-23.696,-23.251,-22.896, // 3.3 + -22.609,-22.372,-22.174,-22.007,-21.864,-21.741,-21.634,-21.540}, // 3.3 + {-27.100,-25.791,-24.828,-24.102,-23.543,-23.106,-22.756, // 3.4 + -22.472,-22.238,-22.041,-21.875,-21.733,-21.611,-21.504,-21.411}, // 3.4 + {-26.807,-25.549,-24.631,-23.933,-23.391,-22.964,-22.621, // 3.5 + -22.341,-22.109,-21.915,-21.751,-21.610,-21.488,-21.383,-21.290}, // 3.5 + {-26.531,-25.310,-24.431,-23.761,-23.238,-22.823,-22.488, // 3.6 + -22.214,-21.986,-21.795,-21.633,-21.494,-21.374,-21.269,-21.178}, // 3.6 + {-26.239,-25.066,-24.225,-23.585,-23.082,-22.681,-22.356, // 3.7 + -22.089,-21.866,-21.679,-21.520,-21.383,-21.265,-21.162,-21.072}, // 3.7 + {-25.945,-24.824,-24.017,-23.405,-22.923,-22.538,-22.223, // 3.8 + -21.964,-21.748,-21.565,-21.410,-21.276,-21.160,-21.059,-20.970}, // 3.8 + {-25.663,-24.587,-23.810,-23.222,-22.761,-22.391,-22.088, // 3.9 + -21.838,-21.629,-21.452,-21.300,-21.170,-21.057,-20.958,-20.872}, // 3.9 + {-25.372,-24.350,-23.603,-23.038,-22.596,-22.241,-21.950, // 4.0 + -21.710,-21.508,-21.337,-21.190,-21.064,-20.954,-20.858,-20.774}, // 4.0 + {-25.076,-24.111,-23.396,-22.853,-22.429,-22.088,-21.809, // 4.1 + -21.578,-21.384,-21.220,-21.078,-20.957,-20.851,-20.758,-20.676}, // 4.1 + {-24.779,-23.870,-23.189,-22.669,-22.261,-21.934,-21.667, // 4.2 + -21.445,-21.259,-21.101,-20.965,-20.848,-20.746,-20.656,-20.578}, // 4.2 + {-24.486,-23.629,-22.983,-22.486,-22.095,-21.781,-21.524, // 4.3 + -21.311,-21.132,-20.980,-20.850,-20.737,-20.639,-20.553,-20.478}, // 4.3 + {-24.183,-23.382,-22.774,-22.302,-21.928,-21.627,-21.381, // 4.4 + -21.177,-21.005,-20.859,-20.734,-20.625,-20.531,-20.449,-20.376}, // 4.4 + {-23.867,-23.127,-22.561,-22.116,-21.761,-21.474,-21.238, // 4.5 + -21.043,-20.878,-20.738,-20.617,-20.513,-20.423,-20.344,-20.274}, // 4.5 + {-23.538,-22.862,-22.340,-21.926,-21.592,-21.320,-21.096, // 4.6 + -20.909,-20.751,-20.617,-20.502,-20.402,-20.315,-20.239,-20.172}, // 4.6 + {-23.234,-22.604,-22.120,-21.734,-21.422,-21.166,-20.953, // 4.7 + -20.776,-20.625,-20.497,-20.387,-20.291,-20.208,-20.135,-20.071}, // 4.7 + {-22.934,-22.347,-21.898,-21.541,-21.250,-21.010,-20.811, // 4.8 + -20.643,-20.500,-20.378,-20.273,-20.182,-20.102,-20.033,-19.971}, // 4.8 + {-22.637,-22.092,-21.676,-21.345,-21.075,-20.853,-20.666, // 4.9 + -20.508,-20.374,-20.259,-20.159,-20.073,-19.997,-19.931,-19.872}, // 4.9 + {-22.337,-21.835,-21.452,-21.147,-20.899,-20.693,-20.520, // 5.0 + -20.373,-20.247,-20.139,-20.046,-19.964,-19.892,-19.830,-19.774}, // 5.0 + {-22.049,-21.584,-21.230,-20.950,-20.721,-20.531,-20.372, // 5.1 + -20.236,-20.119,-20.019,-19.931,-19.855,-19.788,-19.729,-19.676}, // 5.1 + {-21.768,-21.337,-21.011,-20.754,-20.544,-20.370,-20.223, // 5.2 + -20.098,-19.991,-19.898,-19.817,-19.746,-19.683,-19.628,-19.579}, // 5.2 + {-21.494,-21.096,-20.796,-20.559,-20.367,-20.208,-20.074, // 5.3 + -19.960,-19.861,-19.776,-19.701,-19.636,-19.578,-19.527,-19.482}, // 5.3 + {-21.233,-20.861,-20.585,-20.368,-20.193,-20.048,-19.926, // 5.4 + -19.821,-19.732,-19.654,-19.586,-19.526,-19.473,-19.426,-19.384}, // 5.4 + {-20.983,-20.635,-20.380,-20.181,-20.021,-19.889,-19.778, // 5.5 + -19.683,-19.602,-19.531,-19.469,-19.415,-19.367,-19.324,-19.286}, // 5.5 + {-20.743,-20.418,-20.182,-19.999,-19.853,-19.733,-19.633, // 5.6 + -19.547,-19.474,-19.410,-19.354,-19.305,-19.261,-19.223,-19.189}, // 5.6 + {-20.515,-20.210,-19.991,-19.824,-19.690,-19.581,-19.490, // 5.7 + -19.413,-19.347,-19.290,-19.240,-19.196,-19.157,-19.122,-19.092}, // 5.7 + {-20.297,-20.011,-19.808,-19.654,-19.532,-19.434,-19.352, // 5.8 + -19.282,-19.223,-19.172,-19.127,-19.088,-19.054,-19.023,-18.996}, // 5.8 + {-20.090,-19.822,-19.633,-19.491,-19.381,-19.291,-19.218, // 5.9 + -19.156,-19.103,-19.057,-19.018,-18.983,-18.952,-18.925,-18.901}, // 5.9 + {-19.893,-19.642,-19.467,-19.337,-19.236,-19.155,-19.089, // 6.0 + -19.034,-18.987,-18.946,-18.912,-18.881,-18.854,-18.831,-18.810}, // 6.0 + {-19.705,-19.472,-19.309,-19.190,-19.098,-19.025,-18.966, // 6.1 + -18.917,-18.876,-18.840,-18.810,-18.783,-18.760,-18.739,-18.721}, // 6.1 + {-19.527,-19.310,-19.161,-19.051,-18.968,-18.903,-18.851, // 6.2 + -18.807,-18.771,-18.740,-18.713,-18.690,-18.670,-18.653,-18.637}, // 6.2 + {-19.357,-19.159,-19.022,-18.922,-18.847,-18.789,-18.743, // 6.3 + -18.704,-18.673,-18.646,-18.623,-18.603,-18.586,-18.571,-18.558}, // 6.3 + {-19.195,-19.016,-18.892,-18.803,-18.736,-18.684,-18.643, // 6.4 + -18.610,-18.583,-18.560,-18.540,-18.523,-18.509,-18.496,-18.485}, // 6.4 + {-19.042,-18.883,-18.772,-18.693,-18.634,-18.589,-18.553, // 6.5 + -18.525,-18.501,-18.481,-18.465,-18.451,-18.438,-18.428,-18.419}, // 6.5 + {-18.894,-18.758,-18.662,-18.593,-18.542,-18.503,-18.473, // 6.6 + -18.448,-18.428,-18.412,-18.398,-18.386,-18.376,-18.367,-18.359}, // 6.6 + {-18.752,-18.639,-18.559,-18.501,-18.458,-18.426,-18.400, // 6.7 + -18.380,-18.363,-18.350,-18.338,-18.328,-18.320,-18.313,-18.306}, // 6.7 + {-18.611,-18.523,-18.460,-18.415,-18.381,-18.355,-18.334, // 6.8 + -18.318,-18.304,-18.293,-18.284,-18.276,-18.269,-18.263,-18.258}, // 6.8 + {-18.471,-18.408,-18.362,-18.329,-18.304,-18.285,-18.269, // 6.9 + -18.257,-18.247,-18.238,-18.231,-18.224,-18.219,-18.214,-18.210}, // 6.9 + {-18.330,-18.290,-18.261,-18.239,-18.223,-18.211,-18.201, // 7.0 + -18.192,-18.185,-18.179,-18.174,-18.169,-18.165,-18.162,-18.159}, // 7.0 + {-18.190,-18.168,-18.154,-18.143,-18.135,-18.129,-18.124, // 7.1 + -18.120,-18.116,-18.112,-18.109,-18.106,-18.104,-18.102,-18.100}, // 7.1 + {-18.055,-18.047,-18.043,-18.042,-18.040,-18.039,-18.039, // 7.2 + -18.038,-18.037,-18.036,-18.035,-18.034,-18.033,-18.033,-18.032}, // 7.2 + {-17.929,-17.931,-17.935,-17.939,-17.943,-17.946,-17.948, // 7.3 + -17.950,-17.952,-17.953,-17.955,-17.956,-17.957,-17.958,-17.959}, // 7.3 + {-17.818,-17.826,-17.834,-17.842,-17.849,-17.855,-17.860, // 7.4 + -17.865,-17.869,-17.872,-17.875,-17.878,-17.881,-17.883,-17.886}, // 7.4 + {-17.724,-17.736,-17.747,-17.758,-17.767,-17.775,-17.782, // 7.5 + -17.788,-17.793,-17.798,-17.803,-17.807,-17.811,-17.815,-17.819}, // 7.5 + {-17.651,-17.665,-17.678,-17.690,-17.701,-17.710,-17.718, // 7.6 + -17.725,-17.732,-17.738,-17.744,-17.749,-17.755,-17.760,-17.765}, // 7.6 + {-17.601,-17.615,-17.629,-17.642,-17.653,-17.663,-17.672, // 7.7 + -17.680,-17.688,-17.695,-17.701,-17.708,-17.714,-17.720,-17.726}, // 7.7 + {-17.572,-17.587,-17.602,-17.614,-17.626,-17.636,-17.645, // 7.8 + -17.654,-17.662,-17.670,-17.677,-17.684,-17.691,-17.698,-17.704}, // 7.8 + {-17.565,-17.581,-17.595,-17.607,-17.619,-17.629,-17.638, // 7.9 + -17.647,-17.656,-17.664,-17.671,-17.679,-17.686,-17.693,-17.700}, // 7.9 + {-17.580,-17.594,-17.608,-17.620,-17.630,-17.640,-17.650, // 8.0 + -17.658,-17.667,-17.675,-17.682,-17.690,-17.697,-17.704,-17.711}, // 8.0 + {-17.613,-17.626,-17.639,-17.649,-17.659,-17.669,-17.677, // 8.1 + -17.686,-17.694,-17.701,-17.709,-17.716,-17.723,-17.730,-17.737}, // 8.1 + {-17.663,-17.675,-17.685,-17.695,-17.703,-17.711,-17.719, // 8.2 + -17.727,-17.734,-17.741,-17.748,-17.755,-17.761,-17.768,-17.774}, // 8.2 + {-17.728,-17.737,-17.745,-17.752,-17.759,-17.766,-17.772, // 8.3 + -17.778,-17.785,-17.791,-17.797,-17.803,-17.808,-17.814,-17.820}, // 8.3 + {-17.803,-17.809,-17.814,-17.818,-17.823,-17.828,-17.832, // 8.4 + -17.837,-17.842,-17.847,-17.852,-17.856,-17.861,-17.866,-17.871}, // 8.4 + {-17.884,-17.886,-17.888,-17.889,-17.891,-17.893,-17.896, // 8.5 + -17.899,-17.902,-17.905,-17.908,-17.912,-17.915,-17.919,-17.922}, // 8.5 + {-17.966,-17.964,-17.961,-17.959,-17.958,-17.958,-17.958, // 8.6 + -17.959,-17.960,-17.961,-17.963,-17.964,-17.966,-17.968,-17.970}, // 8.6 + {-18.040,-18.034,-18.028,-18.023,-18.019,-18.016,-18.013, // 8.7 + -18.012,-18.010,-18.010,-18.009,-18.009,-18.009,-18.009,-18.010}, // 8.7 + {-18.096,-18.087,-18.078,-18.071,-18.065,-18.059,-18.055, // 8.8 + -18.051,-18.047,-18.045,-18.042,-18.040,-18.039,-18.037,-18.036}, // 8.8 + {-18.125,-18.115,-18.105,-18.097,-18.089,-18.082,-18.076, // 8.9 + -18.070,-18.065,-18.061,-18.057,-18.053,-18.051,-18.048,-18.046}, // 8.9 + {-18.120,-18.112,-18.103,-18.095,-18.087,-18.079,-18.072, // 9.0 + -18.066,-18.060,-18.055,-18.050,-18.046,-18.042,-18.039,-18.036}, // 9.0 + {-18.083,-18.078,-18.071,-18.064,-18.057,-18.050,-18.044, // 9.1 + -18.037,-18.032,-18.026,-18.022,-18.017,-18.014,-18.010,-18.007}, // 9.1 + {-18.025,-18.022,-18.017,-18.012,-18.006,-18.000,-17.994, // 9.2 + -17.989,-17.984,-17.979,-17.975,-17.971,-17.968,-17.965,-17.963}, // 9.2 + {-17.957,-17.955,-17.952,-17.948,-17.943,-17.938,-17.934, // 9.3 + -17.929,-17.925,-17.922,-17.918,-17.916,-17.913,-17.911,-17.910}, // 9.3 + {-17.890,-17.889,-17.886,-17.882,-17.879,-17.875,-17.871, // 9.4 + -17.867,-17.864,-17.862,-17.860,-17.858,-17.857,-17.856,-17.855}, // 9.4 + {-17.831,-17.829,-17.826,-17.822,-17.819,-17.815,-17.812, // 9.5 + -17.810,-17.807,-17.806,-17.804,-17.803,-17.803,-17.803,-17.803}, // 9.5 + {-17.786,-17.782,-17.777,-17.773,-17.769,-17.766,-17.763, // 9.6 + -17.761,-17.759,-17.758,-17.757,-17.757,-17.757,-17.758,-17.759}, // 9.6 + {-17.753,-17.747,-17.741,-17.735,-17.731,-17.727,-17.724, // 9.7 + -17.722,-17.721,-17.720,-17.720,-17.720,-17.721,-17.722,-17.724}, // 9.7 + {-17.733,-17.724,-17.716,-17.709,-17.703,-17.699,-17.696, // 9.8 + -17.694,-17.693,-17.692,-17.692,-17.693,-17.694,-17.695,-17.697}, // 9.8 + {-17.723,-17.711,-17.700,-17.691,-17.685,-17.680,-17.676, // 9.9 + -17.674,-17.673,-17.672,-17.673,-17.673,-17.675,-17.676,-17.678}, // 9.9 + {-17.718,-17.702,-17.689,-17.679,-17.672,-17.667,-17.663, //10.0 + -17.660,-17.659,-17.659,-17.659,-17.660,-17.661,-17.663,-17.665}, //10.0 + {-17.713,-17.695,-17.681,-17.670,-17.662,-17.656,-17.653, //10.1 + -17.650,-17.649,-17.649,-17.649,-17.650,-17.651,-17.653,-17.655}, //10.1 + {-17.705,-17.686,-17.671,-17.660,-17.652,-17.647,-17.643, //10.2 + -17.641,-17.640,-17.640,-17.640,-17.641,-17.643,-17.645,-17.647}, //10.2 + {-17.690,-17.671,-17.657,-17.647,-17.640,-17.635,-17.632, //10.3 + -17.630,-17.630,-17.630,-17.631,-17.632,-17.634,-17.636,-17.639}, //10.3 + {-17.667,-17.649,-17.637,-17.629,-17.623,-17.619,-17.618, //10.4 + -17.617,-17.617,-17.618,-17.619,-17.621,-17.623,-17.626,-17.628}, //10.4 + {-17.635,-17.621,-17.611,-17.605,-17.601,-17.600,-17.599, //10.5 + -17.599,-17.601,-17.602,-17.604,-17.607,-17.609,-17.612,-17.615}, //10.5 + {-17.596,-17.585,-17.579,-17.576,-17.575,-17.575,-17.576, //10.6 + -17.578,-17.580,-17.582,-17.585,-17.588,-17.591,-17.595,-17.598}, //10.6 + {-17.550,-17.544,-17.542,-17.542,-17.544,-17.546,-17.548, //10.7 + -17.552,-17.555,-17.558,-17.562,-17.566,-17.570,-17.573,-17.577}, //10.7 + {-17.501,-17.500,-17.501,-17.504,-17.508,-17.513,-17.517, //10.8 + -17.521,-17.526,-17.530,-17.535,-17.539,-17.544,-17.548,-17.553}, //10.8 + {-17.449,-17.452,-17.457,-17.463,-17.470,-17.476,-17.482, //10.9 + -17.488,-17.493,-17.499,-17.504,-17.509,-17.514,-17.519,-17.524}, //10.9 + {-17.396,-17.403,-17.412,-17.420,-17.429,-17.437,-17.444, //11.0 + -17.451,-17.458,-17.464,-17.470,-17.476,-17.481,-17.487,-17.492}, //11.0 + {-17.344,-17.355,-17.366,-17.377,-17.387,-17.396,-17.405, //11.1 + -17.413,-17.420,-17.427,-17.434,-17.440,-17.446,-17.452,-17.458}, //11.1 + {-17.295,-17.307,-17.321,-17.333,-17.345,-17.355,-17.365, //11.2 + -17.373,-17.382,-17.389,-17.397,-17.404,-17.410,-17.417,-17.423}, //11.2 + {-17.249,-17.264,-17.278,-17.292,-17.304,-17.316,-17.326, //11.3 + -17.335,-17.344,-17.352,-17.360,-17.368,-17.375,-17.382,-17.389}, //11.3 + {-17.209,-17.225,-17.241,-17.255,-17.268,-17.280,-17.291, //11.4 + -17.301,-17.310,-17.319,-17.327,-17.335,-17.343,-17.350,-17.357}, //11.4 + {-17.177,-17.194,-17.210,-17.225,-17.239,-17.251,-17.262, //11.5 + -17.272,-17.282,-17.291,-17.300,-17.308,-17.316,-17.324,-17.331}, //11.5 + {-17.154,-17.172,-17.189,-17.204,-17.218,-17.230,-17.242, //11.6 + -17.252,-17.262,-17.272,-17.280,-17.289,-17.298,-17.306,-17.314}, //11.6 + {-17.144,-17.162,-17.179,-17.194,-17.208,-17.220,-17.232, //11.7 + -17.242,-17.253,-17.262,-17.271,-17.280,-17.289,-17.297,-17.306}, //11.7 + {-17.146,-17.164,-17.181,-17.196,-17.210,-17.222,-17.234, //11.8 + -17.245,-17.255,-17.265,-17.274,-17.283,-17.292,-17.301,-17.309}, //11.8 + {-17.163,-17.180,-17.197,-17.212,-17.225,-17.237,-17.249, //11.9 + -17.260,-17.270,-17.280,-17.289,-17.298,-17.307,-17.316,-17.325}, //11.9 + {-17.193,-17.211,-17.227,-17.241,-17.254,-17.266,-17.277, //12.0 + -17.288,-17.298,-17.308,-17.317,-17.327,-17.336,-17.345,-17.353}, //12.0 + {-17.239,-17.256,-17.271,-17.284,-17.297,-17.309,-17.320, //12.1 + -17.330,-17.340,-17.350,-17.359,-17.369,-17.378,-17.387,-17.395}, //12.1 + {-17.299,-17.315,-17.329,-17.342,-17.354,-17.365,-17.376, //12.2 + -17.386,-17.396,-17.405,-17.415,-17.424,-17.433,-17.442,-17.451}, //12.2 + {-17.373,-17.388,-17.402,-17.414,-17.425,-17.436,-17.446, //12.3 + -17.456,-17.466,-17.475,-17.484,-17.493,-17.502,-17.511,-17.520}, //12.3 + {-17.462,-17.476,-17.489,-17.500,-17.511,-17.521,-17.531, //12.4 + -17.541,-17.550,-17.559,-17.569,-17.578,-17.587,-17.595,-17.604}, //12.4 + {-17.567,-17.581,-17.592,-17.603,-17.613,-17.623,-17.632, //12.5 + -17.641,-17.651,-17.660,-17.669,-17.678,-17.686,-17.695,-17.704}, //12.5 + {-17.689,-17.701,-17.712,-17.722,-17.732,-17.741,-17.750, //12.6 + -17.759,-17.768,-17.777,-17.786,-17.795,-17.803,-17.812,-17.821}, //12.6 + {-17.829,-17.840,-17.851,-17.860,-17.869,-17.878,-17.887, //12.7 + -17.896,-17.904,-17.913,-17.922,-17.930,-17.939,-17.948,-17.956}, //12.7 + {-17.988,-18.000,-18.010,-18.019,-18.028,-18.036,-18.045, //12.8 + -18.053,-18.062,-18.070,-18.079,-18.087,-18.096,-18.104,-18.112}, //12.8 + {-18.171,-18.183,-18.192,-18.201,-18.210,-18.218,-18.227, //12.9 + -18.235,-18.243,-18.252,-18.260,-18.268,-18.277,-18.285,-18.293}, //12.9 + {-18.381,-18.393,-18.403,-18.413,-18.422,-18.430,-18.438, //13.0 + -18.447,-18.455,-18.463,-18.471,-18.479,-18.487,-18.495,-18.503}, //13.0 + {-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687, //13.1 + -18.695,-18.703,-18.711,-18.719,-18.726,-18.734,-18.742,-18.750}, //13.1 + {-18.912,-18.929,-18.943,-18.955,-18.966,-18.975,-18.984, //13.2 + -18.993,-19.001,-19.008,-19.016,-19.023,-19.031,-19.038,-19.045}, //13.2 + {-19.260,-19.283,-19.303,-19.320,-19.333,-19.345,-19.355, //13.3 + -19.364,-19.372,-19.380,-19.387,-19.394,-19.400,-19.407,-19.413}, //13.3 + {-19.704,-19.740,-19.771,-19.796,-19.816,-19.832,-19.845, //13.4 + -19.855,-19.863,-19.870,-19.876,-19.882,-19.887,-19.892,-19.897}, //13.4 + {-20.339,-20.386,-20.424,-20.454,-20.476,-20.492,-20.502, //13.5 + -20.509,-20.513,-20.516,-20.518,-20.520,-20.521,-20.523,-20.524}, //13.5 + {-21.052,-21.075,-21.093,-21.105,-21.114,-21.120,-21.123, //13.6 + -21.125,-21.126,-21.127,-21.128,-21.130,-21.131,-21.133,-21.135}, //13.6 + {-21.174,-21.203,-21.230,-21.255,-21.278,-21.299,-21.320, //13.7 + -21.339,-21.357,-21.375,-21.392,-21.408,-21.424,-21.439,-21.454}, //13.7 + {-21.285,-21.317,-21.346,-21.372,-21.395,-21.416,-21.435, //13.8 + -21.452,-21.468,-21.483,-21.497,-21.511,-21.524,-21.536,-21.548}, //13.8 + {-21.396,-21.429,-21.459,-21.486,-21.511,-21.532,-21.551, //13.9 + -21.569,-21.585,-21.600,-21.614,-21.627,-21.640,-21.652,-21.663}, //13.9 + {-21.516,-21.549,-21.580,-21.609,-21.635,-21.658,-21.678, //14.0 + -21.696,-21.713,-21.728,-21.742,-21.755,-21.767,-21.779,-21.790}, //14.0 + {-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804, //14.1 + -21.821,-21.837,-21.851,-21.864,-21.876,-21.887,-21.898,-21.908}, //14.1 + {-21.810,-21.831,-21.853,-21.874,-21.893,-21.910,-21.925, //14.2 + -21.938,-21.950,-21.961,-21.971,-21.980,-21.989,-21.998,-22.006}, //14.2 + {-22.009,-22.016,-22.026,-22.037,-22.048,-22.058,-22.066, //14.3 + -22.074,-22.081,-22.088,-22.094,-22.099,-22.105,-22.111,-22.117}, //14.3 + {-22.353,-22.317,-22.296,-22.284,-22.276,-22.270,-22.266, //14.4 + -22.262,-22.260,-22.258,-22.257,-22.257,-22.257,-22.258,-22.259}, //14.4 + {-22.705,-22.609,-22.552,-22.515,-22.488,-22.468,-22.451, //14.5 + 5-22.438,-22.427,-22.418,-22.410,-22.405,-22.400,-22.397,-22.395}, //14.5 + {-22.889,-22.791,-22.731,-22.690,-22.659,-22.634,-22.612, //14.6 + -22.594,-22.579,-22.566,-22.555,-22.546,-22.539,-22.533,-22.528}, //14.6 + {-23.211,-23.109,-23.041,-22.989,-22.945,-22.906,-22.872, //14.7 + -22.842,-22.816,-22.793,-22.774,-22.757,-22.743,-22.732,-22.722}, //14.7 + {-25.312,-24.669,-24.250,-23.959,-23.746,-23.587,-23.463, //14.8 + -23.366,-23.288,-23.225,-23.173,-23.131,-23.095,-23.066,-23.041}, //14.8 + {-25.394,-24.752,-24.333,-24.041,-23.829,-23.669,-23.546, //14.9 + -23.449,-23.371,-23.308,-23.256,-23.214,-23.178,-23.149,-23.124}, //14.9 + {-25.430,-24.787,-24.369,-24.077,-23.865,-23.705,-23.582, //15.0 + -23.484,-23.407,-23.344,-23.292,-23.249,-23.214,-23.185,-23.160}}; //15.0 double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; - int N, IT; - - WAVENO = FREQ / CLIGHTcm; - EVOLT = WAVENO / 8065.479e0; - N = EVOLT * 10. - 20.; - if (N <= 0 || N >= 130) - return 0.; - if (T[J] >= 9000.) - return 0.; - - EN = N * 0.1 + 2.; - for (IT = 0; IT < 15; IT++) - CROSSOHT[IT] = CROSSOH[N - 1][IT] + (CROSSOH[N][IT] - CROSSOH[N - 1][IT]) * (EVOLT - EN) / 0.1; - IT = (T[J] - 2000.) / 500.; - IT = max(IT, 0); - TN = (IT + 1) * 500. + 1500.; - OHop = pow10(CROSSOHT[IT] + (CROSSOHT[IT + 1] - CROSSOHT[IT]) * (T[J] - TN) / 500.); - return OHop * PARTITION_FUNCTIONS[J][IXOH]; + int N, IT; + + WAVENO=FREQ/CLIGHTcm; + EVOLT=WAVENO/8065.479e0; + N=EVOLT*10.-20.; + if(N<=0 || N>=130) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1+2.; + for(IT=0; IT<15; IT++) + CROSSOHT[IT]=CROSSOH[N-1][IT]+(CROSSOH[N][IT]-CROSSOH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + OHop=pow10(CROSSOHT[IT]+(CROSSOHT[IT+1]-CROSSOHT[IT])*(T[J]-TN)/500.); + return OHop*PARTITION_FUNCTIONS[J][IXOH]; } void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ { +/* + double *XNFPC, *XNFPMG, *XNFPAL, *XNFPSI, *XNFPFE; +*/ +// double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +// double C1OP_new(int), MG1OP_new(int); int J; - if (PATHLEN > 0) +//printf("PATHLEN=%d\n",PATHLEN); + if(PATHLEN>0) { - for (J = 0; J < NRHOX; J++) + for(J=0; J= 3.517915e15) - X853 = SEATON(3.517915e15, 1.142e-17, 2.0, 4.29); - if (FREQ >= 2.941534e15) - X1020 = SEATON(2.941534e15, 4.410e-18, 1.5, 3.85); - if (FREQ >= 2.653317e15) - X1130 = SEATON(2.653317e15, 4.200e-18, 1.5, 4.34); - return X853 * 4. + X1020 * C1020 + X1130 * C1130; + C1130=6.*exp(-3.575/TKEV[J]); + C1020=10.*exp(-2.384/TKEV[J]); + X1130=0.; X1020=0.; X853=0.; + if(FREQ>=3.517915e15) X853=SEATON(3.517915e15,1.142e-17,2.0,4.29); + if(FREQ>=2.941534e15) X1020=SEATON(2.941534e15,4.410e-18,1.5,3.85); + if(FREQ>=2.653317e15) X1130=SEATON(2.653317e15,4.200e-18,1.5,4.34); + return X853*4.+X1020*C1020+X1130*C1130; } double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ { - return (FREQ >= 3.28805e15) ? 9. * SEATON(3.28805e15, 2.94e-18, 1., 2.66) : 0; + return (FREQ>=3.28805e15)? 9.*SEATON(3.28805e15,2.94e-18,1.,2.66):0; } double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ { double C1169, X1169, X824, XXX; - C1169 = 6. * exp(-4.43 / TKEV[J]); - X1169 = 0.; - X824 = 0.; + C1169=6.*exp(-4.43/TKEV[J]); + X1169=0.; X824=0.; - if (FREQ >= 3.635492E15) - X824 = SEATON(3.635492E15, 1.40E-19, 4., 6.7); - if (FREQ >= 2.564306E15) + if(FREQ>=3.635492E15) X824=SEATON(3.635492E15,1.40E-19,4.,6.7); + if(FREQ>=2.564306E15) { - XXX = (2.564306E15 / FREQ); - XXX = XXX * XXX * XXX; - X1169 = 5.11E-19 * XXX; + XXX=(2.564306E15/FREQ); XXX=XXX*XXX*XXX; X1169=5.11E-19*XXX; } - return X824 * 2. + X1169 * C1169; + return X824*2.+X1169*C1169; } double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ { - static double PEACH[14][6] = - /* 10000 12000 14000 16000 18000 20000 WAVE(A) */ - {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941}, /* 500 */ - {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444}, /* 600 */ - {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054}, /* 759 */ - {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490}, /* 760 */ - {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933}, /* 1905 */ - {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246}, /* 1906 */ - {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947}, /* 1975 */ - {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709}, /* 1976 */ - {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592}, /* 3245 */ - {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082}, /* 3246 */ - {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153}, /* 3576 */ - {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581}, /* 3577 */ - {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414}, /* 3900 */ - {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}}; /* 4200 */ - static double FREQSI[7] = {4.9965417e15, 3.9466738e15, 1.5736321e15, - 1.5171539e15, 9.2378947e14, 8.3825004e14, - 7.6869872e14}; - /* 2P,2D,2P,2D,2P */ - static double FLOG[9] = {36.32984, 36.14752, 35.91165, 34.99216, 34.95561, - 34.45941, 34.36234, 34.27572, 34.20161}; - static double TLG[6] = {9.21034, 9.39266, 9.54681, 9.68034, 9.79813, 9.90349}; + static double PEACH[14][6]= +/* 10000 12000 14000 16000 18000 20000 WAVE(A) */ + {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941},/* 500 */ + {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444},/* 600 */ + {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054},/* 759 */ + {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490},/* 760 */ + {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933},/* 1905 */ + {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246},/* 1906 */ + {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947},/* 1975 */ + {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709},/* 1976 */ + {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592},/* 3245 */ + {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082},/* 3246 */ + {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153},/* 3576 */ + {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581},/* 3577 */ + {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414},/* 3900 */ + {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}};/* 4200 */ + static double FREQSI[7]={4.9965417e15,3.9466738e15,1.5736321e15, + 1.5171539e15,9.2378947e14,8.3825004e14, + 7.6869872e14}; +/* 2P,2D,2P,2D,2P */ + static double FLOG[9]={36.32984,36.14752,35.91165,34.99216,34.95561, + 34.45941,34.36234,34.27572,34.20161}; + static double TLG[6]={9.21034,9.39266,9.54681,9.68034,9.79813,9.90349}; double DT, D, D1, XWL1, XWL2; int NT, N; - NT = min(5, (int)floor(T[J] / 2000.) - 4); - if (NT < 1) - NT = 1; - DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); - for (N = 0; N < 7; N++) - if (FREQ > FREQSI[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - /* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN + NT=min(5,(int)floor(T[J]/2000.)-4); if(NT<1) NT=1; + DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); + for(N=0; N<7; N++) if(FREQ>FREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); +/* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN The checks below should be against 1 and 13 and not 2 and 14 as N is smaller by one compared to it FOTRAN counterpart */ - if (N > 1) - N = 2 * N - 2; - if (N == 13) - N = 12; - D1 = 1. - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; - return exp(XWL1 * (1. - DT) + XWL2 * DT) * 6.; + if(N>1) N=2*N-2; + if(N==13) N=12; + D1=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.-DT)+XWL2*DT)*6.; } double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ { double C1218, C1420, X1218, X1420, X1044, XXX; - C1218 = 10. * exp(-1.697 / TKEV[J]); - C1420 = 6. * exp(-3.142 / TKEV[J]); - X1044 = 0.; - X1218 = 0.; - X1420 = 0.; - if (FREQ >= 2.870454e15) - { - XXX = (2.870454e15 / FREQ); - XXX = XXX * XXX * XXX; - X1044 = 1.08e-19 * XXX; - } - if (FREQ >= 2.460127e15) - X1218 = 1.64e-17 * sqrt(2.460127e15 / FREQ); - if (FREQ >= 2.110779e15) - X1420 = SEATON(2.110779e15, 4.13e-18, 3., 0.69); - return X1044 + X1218 * C1218 + X1420 * C1420; + C1218=10.*exp(-1.697/TKEV[J]); + C1420=6.*exp(-3.142/TKEV[J]); + X1044=0.; X1218=0.; X1420=0.; + if(FREQ>=2.870454e15) + { + XXX=(2.870454e15/FREQ); XXX=XXX*XXX*XXX; X1044=1.08e-19*XXX; + } + if(FREQ>=2.460127e15) X1218=1.64e-17*sqrt(2.460127e15/FREQ); + if(FREQ>=2.110779e15) X1420=SEATON(2.110779e15,4.13e-18,3.,0.69); + return X1044+X1218*C1218+X1420*C1420; } void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ { +// double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); int J; - for (J = 0; J < NRHOX; J++) - aluke[J] = (N1OP(J) * FRACT[J][IXN1] + O1OP(J) * FRACT[J][IXO1] + - MG2OP(J) * FRACT[J][IXMG2] + SI2OP(J) * FRACT[J][IXSI2] + - CA2OP(J) * FRACT[J][IXCA2]) * - STIM[J] / RHO[J]; + for(J=0; J ahot[J] / 100.) - ahot[J] += XX / exp(A[L + 5] / TKEV[J]); + XX=XSECT*XNFP[J*21+ID]*A[L+4]; + if(XX>ahot[J]/100.) ahot[J]+=XX/exp(A[L+5]/TKEV[J]); } } - for (J = 0; J < NRHOX; J++) + for(J=0; J3) + { + species=(IDL_STRING *)arg[3]; + key=0; + if(n==5) + { + a4=(IDL_STRING *)arg[4]; + if(!strncmp(a4->s, "new", a4->slen)) key=1; + if(!strncmp(a4->s, "old", a4->slen)) key=2; + if(!strncmp(a4->s, "fraction", a4->slen)) key=3; + } + if(!strcmp(species->s, "C1")) + { + switch(key) + { + case 0: for(i=0; is, "Mg1")) + { + switch(key) + { + case 0: for(i=0; is, "Al1")) + { + switch(key) + { + case 0: for(i=0; is, "Si1")) + { + switch(key) + { + case 0: for(i=0; is, "Fe1")) + { + switch(key) + { + case 0: for(i=0; is, "CH")) + { + switch(key) + { + case 0: for(i=0; is, "NH")) + { + switch(key) + { + case 0: for(i=0; is, "OH")) + { + switch(key) + { + case 0: for(i=0; is); + return result; + } + } + else + { + for(i=0; i3) + { + species=(IDL_STRING *)arg[3]; + if(!strcmp(species->s, "N1")) + { + for(i=0; is, "O1")) + { + for(i=0; is, "Mg2")) + { + for(i=0; is, "Si2")) + { + for(i=0; is, "Ca2")) + { + for(i=0; is); + return result; + } + } + else + { + for(i=0; i 3) +} + +void AutoIonization() +{ +/* CHECK FOR AUTOIONIZATION LINES */ + int OPEN, LINE; + double EXUP; + FILE *file12; + + OPEN=0; + for(LINE=0; LINE=POTION[SPINDEX[LINE]]) { - species = (IDL_STRING *)arg[3]; - key = 0; - if (n == 5) - { - a4 = (IDL_STRING *)arg[4]; - if (!strncmp(a4->s, "new", a4->slen)) - key = 1; - if (!strncmp(a4->s, "old", a4->slen)) - key = 2; - if (!strncmp(a4->s, "fraction", a4->slen)) - key = 3; - } - if (!strcmp(species->s, "C1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP_new(i) * FRACT[i][IXC1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXC1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Mg1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP_new(i) * FRACT[i][IXMG1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXMG1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Al1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP_new(i) * FRACT[i][IXAL1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXAL1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Si1")) + if(!OPEN) { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP_new(i) * FRACT[i][IXSI1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXSI1] * STIM[i] / RHO[i]; - return &OK_response; - } + file12=fopen("syntherr.log", "wt"); + if(file12!=NULL) OPEN=1; + if(OPEN) fprintf(file12,"Lines are numbered from 0\n"); } - else if (!strcmp(species->s, "Fe1")) + AUTOION[LINE]=1; + if(GAMQST[LINE]>0.0 && GAMVW[LINE]>0.0) { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP_new(i) * FRACT[i][IXFE1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXFE1] * STIM[i] / RHO[i]; - return &OK_response; - } + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); } - else if (!strcmp(species->s, "CH")) + else { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i) * FRACT[i][IXCH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXCH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "NH")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i) * FRACT[i][IXNH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXNH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "OH")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i) * FRACT[i][IXOH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXOH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else - { - sprintf(result, "SME cannot compute continuous opacity for %s", species->s); - return result; - } - } - else - { - for (i = 0; i < nrhox; i++) - a1[i] = ACOOL[i]; - return &OK_response; - } - case 9: - if (n > 3) - { - species = (IDL_STRING *)arg[3]; - if (!strcmp(species->s, "N1")) - { - for (i = 0; i < nrhox; i++) - a1[i] = N1OP(i) * FRACT[i][IXN1] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "O1")) - { - for (i = 0; i < nrhox; i++) - a1[i] = O1OP(i) * FRACT[i][IXO1] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Mg2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = MG2OP(i) * FRACT[i][IXMG2] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Si2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = SI2OP(i) * FRACT[i][IXSI2] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Ca2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = CA2OP(i) * FRACT[i][IXCA2] * STIM[i] / RHO[i]; - return &OK_response; - } - else - { - sprintf(result, "SME cannot compute continuous opacity for %s", species->s); - return result; - } - } - else - { - for (i = 0; i < nrhox; i++) - a1[i] = ALUKE[i]; - return &OK_response; - } - case 10: - for (i = 0; i < nrhox; i++) - a1[i] = AHOT[i]; - return &OK_response; - case 11: - for (i = 0; i < nrhox; i++) - a1[i] = SIGEL[i]; - return &OK_response; - case 12: - for (i = 0; i < nrhox; i++) - a1[i] = SIGH2[i]; - return &OK_response; - default: - strcpy(result, "Wrong opacity switch number"); - return result; - } -} - -void AutoIonization() -{ - /* CHECK FOR AUTOIONIZATION LINES */ - int OPEN, LINE; - double EXUP; - FILE *file12; - - OPEN = 0; - for (LINE = 0; LINE < NLINES; LINE++) - { - MARK[LINE] = 0; - AUTOION[LINE] = 0; - EXUP = EXCIT[LINE] + 1. / (WLCENT[LINE] * 8065.544e-8); - if (EXUP >= POTION[SPINDEX[LINE]]) - { - if (!OPEN) - { - file12 = fopen("syntherr.log", "wt"); - if (file12 != NULL) - OPEN = 1; - if (OPEN) - fprintf(file12, "Lines are numbered from 0\n"); - } - AUTOION[LINE] = 1; - if (GAMQST[LINE] > 0.0 && GAMVW[LINE] > 0.0) - { - if (OPEN) - fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", - strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); - } - else - { - if (OPEN) - fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", - strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); - MARK[LINE] = 2; + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); + MARK[LINE]=2; } } } - if (OPEN) - fclose(file12); + if(OPEN) fclose(file12); - /* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, +/* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, JUST PUT IT IN HERE!!! */ + } -extern "C" char const *SME_DLL Ionization(int n, void *arg[]) +extern "C" char const * SME_DLL Ionization(int n, void *arg[]) { - /* +/* Interface routine between the C++ part of SME the FORTRAN 77 code eosmag that solves the equation of molecular equilibrium. All it does is to compile the list of species from the line list, pass them to @@ -5201,7 +4953,7 @@ extern "C" char const *SME_DLL Ionization(int n, void *arg[]) different species N_SPLIST including the basic set defined in eosmag. ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and SPINDEX[NLINES] - */ +*/ int LINE; char *species_list; @@ -5211,143 +4963,118 @@ extern "C" char const *SME_DLL Ionization(int n, void *arg[]) short switches; char *c, tmpname[13]; float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, - Pgas, Pelec, max_Ne_err; + Pgas,Pelec, max_Ne_err; int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; - if (!flagMODEL) - { - strcpy(result, "Model atmosphere not set"); - return result; - } - if (!flagABUND) - { - strcpy(result, "Abundances not set"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "No line list set yet"); - return result; - } - if (SPLIST != NULL) - FREE(SPLIST); + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagABUND) {strncpy(result, "Abundances not set", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list set yet", 511); return result;} + if(SPLIST!=NULL) FREE(SPLIST); - species_list = NULL; - CALLOC(species_list, NLINES * 8, char); - if (species_list == NULL) + species_list=NULL; +// species_list=(char *)calloc(NLINES, 8); + CALLOC(species_list, NLINES*8, char); + if(species_list==NULL) { - strcpy(result, "No enough space in EOS_count_species"); - return result; + strncpy(result, "No enough space in EOS_count_species", 511); return result; } - /* The only allowed argument in call to Ionization contains switches +/* The only allowed argument in call to Ionization contains switches indicating that electron and/or particle density must be substituted with number densities computed by EOS*/ - if (n > 0) - { - switches = *(short *)arg[0]; - use_particle_density_from_EOS = (switches & 0x01); - use_electron_density_from_EOS = (switches & 0x02); - use_gas_density_from_EOS = (switches & 0x04); - dump01 = (switches & 0x08); - dump02 = (switches & 0x10); - return_pfs = (switches & 0x20); + if(n>0) + { + switches=*(short *)arg[0]; + use_particle_density_from_EOS=(switches&0x01); + use_electron_density_from_EOS=(switches&0x02); + use_gas_density_from_EOS =(switches&0x04); + dump01 =(switches&0x08); + dump02 =(switches&0x10); + return_pfs =(switches&0x20); +// return1 =(switches&0x20); +// return2 =(switches&0x40); +// return3 =(switches&0x80); } else { - use_particle_density_from_EOS = 0; - use_electron_density_from_EOS = 0; - use_gas_density_from_EOS = 0; - dump01 = 0; - dump02 = 0; - return_pfs = 0; + use_particle_density_from_EOS=0; + use_electron_density_from_EOS=0; + use_gas_density_from_EOS =0; + dump01 =0; + dump02 =0; + return_pfs =0; +// return1 =0; +// return2 =0; +// return3 =0; } - for (LINE = 0; LINE < NLINES; LINE++) + for(LINE=0; LINE max_Ne_err) + + if(fabs(XNE[i]-XNE_estim)/XNE[i]>max_Ne_err) { - i_max_Ne_err = i; - max_Ne_err = fabs(XNE[i] - XNE_estim) / XNE[i]; - } - H1FRACT[i] = FRACT[i][IXH1] * PARTITION_FUNCTIONS[i][IXH1]; - HE1FRACT[i] = FRACT[i][IXHE1] * PARTITION_FUNCTIONS[i][IXHE1]; - H2molFRACT[i] = FRACT[i][IXH2mol] * PARTITION_FUNCTIONS[i][IXH2mol]; - XNE_eos[i] = XNE_estim; - XNA_eos[i] = XNA_estim; - RHO_eos[i] = RHO_estim; - - if (dump02) - { - printf("%f %d %d %s %f %f\n", TEMP, i, 79, Terminator(SPLIST + 8 * 79, 8), - PARTITION_FUNCTIONS[i][79], // Fe - log10(FRACT[i][79] * PARTITION_FUNCTIONS[i][79] / RHO[i])); - printf("%f %d %d %s %f %f\n", TEMP, i, 80, Terminator(SPLIST + 8 * 80, 8), - PARTITION_FUNCTIONS[i][80], // Fe+ - log10(FRACT[i][80] * PARTITION_FUNCTIONS[i][80] / RHO[i])); - printf("%f %d %d %s %f %f\n", TEMP, i, 145, Terminator(SPLIST + 8 * 145, 8), - PARTITION_FUNCTIONS[i][145], // CN - log10(FRACT[i][145] * PARTITION_FUNCTIONS[i][145] / RHO[i])); + i_max_Ne_err=i; + max_Ne_err=fabs(XNE[i]-XNE_estim)/XNE[i]; } +// if(i==NRHOX-19 && return1) +// { +// strncpy(result, "Ionization: debug return1", 511); +// return result; +// } +// if(i==NRHOX-18 && return2) +// { +// strncpy(result, "Ionization: debug return2", 511); +// return result; +// } +// if(i==NRHOX-17 && return3) +// { +// strncpy(result, "Ionization: debug return3", 511); +// return result; +// } + H1FRACT[i] =FRACT[i][IXH1 ]*PARTITION_FUNCTIONS[i][IXH1 ]; + HE1FRACT[i] =FRACT[i][IXHE1]*PARTITION_FUNCTIONS[i][IXHE1]; + H2molFRACT[i]=FRACT[i][IXH2mol]*PARTITION_FUNCTIONS[i][IXH2mol]; +// eqstat_(pf_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// printf("T, Hpf= %12g %12g\n", TEMP, PARTITION_FUNCTIONS[i][0]); +// eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// TEMP=T[i]; XNELEC=XNE[i]; XNATOM=XNA[i]; +// eqstat_(pf_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// eqstat_(eos_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); + XNE_eos[i]=XNE_estim; + XNA_eos[i]=XNA_estim; + RHO_eos[i]=RHO_estim; + +//if(dump01) printf("%d %g %g %g %g %g %d %d\n",i,TEMP,XNA[i],H1FRACT[i],HE1FRACT[i], +// FRACT[i][3],IXH1,IXHE1); +// printf("%d %g %g %g %g %s\n",i,TEMP,ABUND[26],POTION[SPINDEX[10]-1], +// FRACT[i][SPINDEX[0]-1],Terminator(SPLIST+8*(SPINDEX[0]-1),8)); +//if(dump01) printf("%d %g %g %g %g %g %g %g %g %d\n",i,TEMP,XNA[i],XNE[i],RHO[i], +// XNE_estim,XNA_estim,RHO_estim,FRACT[i][SPINDEX[1]-1],NITER); + +if(dump02) +{ +// printf("%d %d %s %f %f\n",i,38,Terminator(SPLIST+8*38,8), +// PARTITION_FUNCTIONS[i][38], // Mg +// log10(FRACT[i][38]/RHO[i])); +// printf("%d %d %s %f %f\n",i,39,Terminator(SPLIST+8*39,8), +// PARTITION_FUNCTIONS[i][39], // Mg+ +// log10(FRACT[i][39]/RHO[i])); +// printf("%d %d %s %f %f\n",i,51,Terminator(SPLIST+8*51,8), +// PARTITION_FUNCTIONS[i][51], // S +// FRACT[i][51]); + printf("%f %d %d %s %f %f\n",TEMP,i,79,Terminator(SPLIST+8*79,8), + PARTITION_FUNCTIONS[i][79], // Fe + log10(FRACT[i][79]*PARTITION_FUNCTIONS[i][79]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,80,Terminator(SPLIST+8*80,8), + PARTITION_FUNCTIONS[i][80], // Fe+ + log10(FRACT[i][80]*PARTITION_FUNCTIONS[i][80]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,145,Terminator(SPLIST+8*145,8), + PARTITION_FUNCTIONS[i][145],// CN + log10(FRACT[i][145]*PARTITION_FUNCTIONS[i][145]/RHO[i])); +} - if (dump01 && i == NRHOX - 1) - { - printf("Atmospheric layer #%d out of %d (%g %g %g)\n", i, NRHOX - 1, T[i], XNE[i], XNA[i]); - for (j = 0; j < N_SPLIST; j++) - printf("%d %s %f %10.4g %f\n", j, Terminator(SPLIST + 8 * j, 8), - PARTITION_FUNCTIONS[i][j], - FRACT[i][j], - FRACT[i][j] / RHO[i]); - } - FRACT[i][N_SPLIST - 1] = XNE_estim; - if (use_electron_density_from_EOS) - XNE[i] = XNE_estim; - if (use_particle_density_from_EOS) - XNA[i] = XNA_estim; - if (use_gas_density_from_EOS) - RHO[i] = RHO_estim; - } - for (i = 0; i < NLINES; i++) - SPINDEX[i]--; /* Index in FORTRAN is 1-based */ - - flagIONIZ = 1; - if (max_Ne_err > 0.5) - { - sprintf(result, "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", - round(max_Ne_err * 100), i_max_Ne_err + 1); +if(dump01 && i==NRHOX-1) +{ + printf("Atmospheric layer #%d out of %d (%g %g %g)\n",i,NRHOX-1,T[i],XNE[i],XNA[i]); + printf("N_SPLIST=%d, RHO[i]=%g\n", N_SPLIST, RHO[i]); + for(j=0;j0.5) + { + snprintf(result, 511, + "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", + round(max_Ne_err*100),i_max_Ne_err+1); return result; } return &OK_response; } -extern "C" char const *SME_DLL GetFraction(int n, void *arg[]) +extern "C" char const * SME_DLL GetFraction(int n, void *arg[]) { short i, l, mode; IDL_STRING *a0; @@ -5566,154 +5333,128 @@ extern "C" char const *SME_DLL GetFraction(int n, void *arg[]) int j; double *a; - if (!flagMODEL) + if(!flagMODEL) { - strcpy(result, "No model atmosphere has been set"); + strncpy(result, "No model atmosphere has been set", 511); return result; } - mode = *(short *)arg[1]; /* Return mode=0 - number densities + mode=*(short *)arg[1]; /* Return mode=0 - number densities =1 - partition functions other - number densities/pf */ - if (!flagIONIZ && mode != 1) + if(!flagIONIZ && mode != 1) { - strcpy(result, "Molecular-ionization equilibrium was not computed"); + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); return result; } - if (n < 4) - { - strcpy(result, "Not enough arguments"); - return result; - } - a0 = (IDL_STRING *)arg[0]; /* Pointer to the name of species */ + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + a0=(IDL_STRING *)arg[0]; /* Pointer to the name of species */ - if (!strncmp("e-", a0->s, a0->slen)) - mode = 10; /* Ignore PF when dealing + if(!strncmp("e-", a0->s, a0->slen)) mode=10; /* Ignore PF when dealing with electrons */ - l = *(short *)arg[2]; /* Array length */ - a = (double *)arg[3]; /* Array */ + l=*(short *)arg[2]; /* Array length */ + a=(double *)arg[3]; /* Array */ - for (i = 0; i < N_SPLIST; i++) /* Search for requested species */ + for(i=0; is, a0->slen)) + if(!strncmp(SPLIST+8*i, a0->s, a0->slen)) { - switch (mode) + switch(mode) { - case 0: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = FRACT[j][i] * - PARTITION_FUNCTIONS[j][i]; - return &OK_response; - case 1: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = PARTITION_FUNCTIONS[j][i]; - return &OK_response; - default: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = FRACT[j][i]; - return &OK_response; + case 0: for(j=0; js, a0->slen)); + snprintf(result, 511, "Requested species %s not found", Terminator(a0->s, a0->slen)); return result; } -extern "C" char const *SME_DLL GetDensity(int n, void *arg[]) +extern "C" char const * SME_DLL GetDensity(int n, void *arg[]) { short l; char sp[9]; int j; double *a; - if (!flagMODEL) + if(!flagMODEL) { - strcpy(result, "No model atmosphere has been set"); + strncpy(result, "No model atmosphere has been set", 511); return result; } - if (!flagIONIZ) + if(!flagIONIZ) { - strcpy(result, "Molecular-ionization equilibrium was not computed"); + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); return result; } - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - l = *(short *)arg[0]; /* Array length */ - a = (double *)arg[1]; /* Array */ - for (j = 0; j < min(NRHOX, l); j++) - a[j] = RHO_eos[j]; + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + l=*(short *)arg[0]; /* Array length */ + a=(double *)arg[1]; /* Array */ + for(j=0; j10) /* New SME software capable of using predefined wavelength grid */ { - strcpy(result, "Not enough arguments"); - return result; - } - if (n > 10) /* New SME software capable of using predefined wavelength grid */ - { - NMU = *(short *)arg[0]; /* Number of limb points */ - MU = (double *)arg[1]; /* Array of limb points */ - FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE = *(int *)arg[4]; /* Length of the arrays for synthesis */ - NWL = *(int *)arg[5]; /* Length of predefined wavelength vector */ - WL = (double *)arg[6]; /* Array for wavelengths */ - TABLE = (double *)arg[7]; /* Array for synthetic spectrum */ - EPS1 = *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ - EPS2 = *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ - keep_lineop = *(short *)arg[10]; /* For several spectral segments there is no + NMU= *(short *)arg[0]; /* Number of limb points */ + MU= (double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED= (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE= *(int *)arg[4]; /* Length of the arrays for synthesis */ + NWL= *(int *)arg[5]; /* Length of predefined wavelength vector */ + WL= (double *)arg[6]; /* Array for wavelengths */ + TABLE= (double *)arg[7]; /* Array for synthetic spectrum */ + EPS1= *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ + EPS2= *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ + keep_lineop=*(short *)arg[10]; /* For several spectral segments there is no point recomputing line opacities. This flag tells when recalculations are needed */ + if(PATHLEN==0 && n>12) + { + PATHLEN=(*(IDL_STRING *)arg[12]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[12]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ + } } else /* Old SME software */ { - NMU = *(short *)arg[0]; /* Number of limb points */ - MU = (double *)arg[1]; /* Array of limb points */ - FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE = *(long *)arg[4]; /* Length of the arrays for synthesis */ - WL = (double *)arg[5]; /* Array for wavelengths */ - TABLE = (double *)arg[6]; /* Array for synthetic spectrum */ - EPS1 = *(double *)arg[7]; /* Accuracy of the radiative transfer integration */ - EPS2 = *(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ - change_byte_order = 0; + NMU=*(short *)arg[0]; /* Number of limb points */ + MU=(double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED=(double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE=*(long *)arg[4]; /* Length of the arrays for synthesis */ + WL=(double *)arg[5]; /* Array for wavelengths */ + TABLE=(double *)arg[6]; /* Array for synthetic spectrum */ + EPS1=*(double *)arg[7]; /* Accuracy of the radiative transfer integration */ + EPS2=*(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ + change_byte_order=0; } - if (NMU > MUSIZE) + if(NMU>MUSIZE) { snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); return result; } - if (n > 11) /* Check of continuum is needed at every wavelength */ - { /* If this flag is true FCBLUE must be an arrays of */ - /* the size NWSIZE. On exit FCRED keeps its meaning */ - long_continuum = *(short *)arg[11]; + if(n>11) /* Check of continuum is needed at every wavelength */ + { /* If this flag is true FCBLUE must be an arrays of */ + /* the size NWSIZE. On exit FCRED keeps its meaning */ + long_continuum=*(short *)arg[11]; } - else - long_continuum = 0; + else long_continuum=0; - if (!keep_lineop) + if(!keep_lineop) { - /* Allocate temporary arrays */ - CALLOC(YABUND, NLINES, double); +/* Allocate temporary arrays */ + +// YABUND=(double *)calloc(NLINES, sizeof(double)); +// XMASS =(double *)calloc(NLINES, sizeof(double)); +// EXCUP =(double *)calloc(NLINES, sizeof(double)); +// ENU4 =(double *)calloc(NLINES, sizeof(double)); +// ENL4 =(double *)calloc(NLINES, sizeof(double)); + + CALLOC(YABUND,NLINES, double); CALLOC(XMASS, NLINES, double); CALLOC(EXCUP, NLINES, double); - CALLOC(ENU4, NLINES, double); - CALLOC(ENL4, NLINES, double); - if (ENL4 == NULL) - { - strcpy(result, "Not enough memory"); - return result; - } + CALLOC(ENU4, NLINES, double); + CALLOC(ENL4, NLINES, double); +//for(im=NRHOX-2; im EPS1); - Wlim_left[line] = max(WW - delta_lambda, 0.); - Wlim_right[line] = min(WW + delta_lambda, 2000000.); + } + while(ALMAX[line]>EPS1); + Wlim_left [line]=max(WW-delta_lambda,0.); + Wlim_right[line]=min(WW+delta_lambda,2000000.); } } +// for(line=0; line RADIUS + RAD_ATMO[NRHOX - 1]) ? 1 : 0; - if (grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + P_impact=(RADIUS+RAD_ATMO[0])*sqrt(1.-MU[imu]*MU[imu]); + grazing[imu]=(P_impact>RADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ { - for (nrhox = 1; nrhox < NRHOX; nrhox++) - if (P_impact >= RADIUS + RAD_ATMO[nrhox]) - break; - deltaR = RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]; // The layer where we do not cross both - path = RAD_ATMO[nrhox - 1] + RADIUS; // boundaries gets special treatment - path = 2. * sqrt(path * path - P_impact * P_impact); // Geometrical path through the inner ring - rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path - for (im = 1; im < nrhox; im++) // Loop from the surface to the deepest layer + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im 81) { - strcpy(result, "Not enough arguments"); + strncpy(result, "SME library is limited to maximum 81 mu angles", 511); return result; } - NMU = *(int *)arg[0]; /* Number of limb points */ - if (NMU > 81) + MU =(double *)arg[1]; /* Array of limb points */ + NWSIZE =*(int *)arg[2]; /* Length of the arrays for synthesis */ + TABLE =(float *)arg[3]; /* Array for synthetic spectrum */ + EPS1 =*(double *)arg[4];/* Accuracy of the radiative transfer integration */ + if(NWSIZE 0 && NWL <= NWSIZE) + if(NWL>0 && NWL<=NWSIZE) { - for (IWL = 0; IWL < NWL; IWL++) + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + WW=WLCENT[line]; DWL_MIN=WW*DVEL_MIN/CLIGHTcm; + if(WW>WFIRST && WWDWL_MIN && !MARK[line]) { - // Next pair of wavelength points associated with the next line +// Next pair of wavelength points associated with the next line IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Intermediate wavelength step + if(IWL>NWSIZE-1) return 1; + WL[IWL]=(WW+WL[IWL-1])*0.5; // Intermediate wavelength step OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - - for (IMU = 0; IMU < NMU; IMU++) + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]= NWSIZE - 1) - return 1; - WL[IWL] = WW; // Put a point in the line center + if(IWL>=NWSIZE-1) return 1; + WL[IWL]=WW; // Put a point in the line center OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - - for (IMU = 0; IMU < NMU; IMU++) + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line] DWL_MIN) - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - for (IMU = 0; IMU < NMU; IMU++) +/* One more point at the red end of the spectral interval */ + + DWL_MIN=WLAST*DVEL_MIN/CLIGHTcm; + if(WLAST-WL[IWL]>DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + for(IMU=0;IMU= NWSIZE - 1) - return 1; - for (i = NWL; i > IWL; i--) + if(NWL>=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) { - WL[i] = WL[i - 1]; - for (IMU = 0; IMU < NMU; IMU++) - TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; - if (long_continuum) + WL[i]=WL[i-1]; + for(IMU=0; IMU= line_last; line--) + for(line=NLINES-1; line>=line_last; line--) { - if (Wlim_left[line] < WL[IWL + 2] && MARK[line] == 0) + if(Wlim_left[line] WL[IWL] && MARK[line] == 0) + if(Wlim_right[line]>WL[IWL] && MARK[line]==0) { - line_first = line; - break; + line_first=line; break; } } - IWL += 2; /* Advance to the next point */ + IWL+=2; /* Advance to the next point */ } else { - /* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ - for (line = 0; line <= line_first; line++) + for(line=0; line<=line_first; line++) { - if (Wlim_right[line] > WL[IWL - 1] && MARK[line] == 0) + if(Wlim_right[line]>WL[IWL-1] && MARK[line]==0) { - line_first = line; - break; + line_first=line; break; } } - for (line = line_last; line >= line_first; line--) + for(line=line_last; line>=line_first; line--) { - if (Wlim_left[line] < WL[IWL] && MARK[line] == 0) + if(Wlim_left[line] 0 && NWL <= NWSIZE) // If the wavelength grid is preset, just do it - { // No adaptive grid in this case - if (!long_continuum) +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; +// t_rt=0; +// t_op=0; +// t_tot=0; + + if(NWL>0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + if(!long_continuum) { - OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); } - line_first = 0; - line_last = NLINES - 1; - while (Wlim_right[line_first] < WL[0] && line_first < line_last) - line_first++; - while (Wlim_left[line_last] > WL[NWL - 1] && line_first < line_last) - line_last--; + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_firstWL[IWL] && line_first WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + WW=WLCENT[line]; + DWL_MIN=WW*DVEL_MIN/CLIGHTcm; + if(WW>WFIRST && WWDWL_MIN && !MARK[line]) { IWL++; - if (IWL > NWSIZE - 1) - return 1; - // Add one point between the previous point and the next line center - WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Half-way between the next line center and the previous wavelength point - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) + if(IWL>NWSIZE-1) return 1; +// Add one point between the previous point and the next line center + WL[IWL]=(WW+WL[IWL-1])*0.5; // Half-way between the next line center and the previous wavelength point + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line] NWSIZE - 1) - return 1; - WL[IWL] = WW; // Smack in the next line center - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) +// Add one point at the line center and test if line is at all important + IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WW; // Smack in the next line center + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line] DWL_MIN) - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - debug_print = 1; + DWL_MIN=WLAST*DVEL_MIN/CLIGHTcm; + if(WLAST-WL[IWL]>DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + TBINTG(NMU, rhox, opacity_tot, source, TABLE+IWL*NMU); + debug_print=1; TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); - debug_print = 0; - if (long_continuum) + debug_print=0; + if(long_continuum) { - for (IMU = 0; IMU < NMU; IMU++) - FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; + for(IMU=0; IMU= NWSIZE - 1) - return 1; - for (i = NWL; i > IWL; i--) + if(NWL>=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) { - WL[i] = WL[i - 1]; - for (IMU = 0; IMU < NMU; IMU++) - TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; - if (long_continuum) + WL[i]=WL[i-1]; + for(IMU=0; IMU= line_last; line--) + for(line=NLINES-1; line>=line_last; line--) { - if (Wlim_left[line] < WL[IWL + 2]) + if(Wlim_left[line] WL[IWL]) + if(Wlim_right[line]>WL[IWL]) { - line_first = line; - break; + line_first=line; break; } } - IWL += 2; /* Advance to the next point */ +// printf("Moving right. New wavelength is % g, First:%d Last:%d\n",WL[IWL+2],line_first,line_last); + IWL+=2; /* Advance to the next point */ } else { - /* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ - for (line = 0; line <= line_first; line++) + for(line=0; line<=line_first; line++) { - if (Wlim_right[line] > WL[IWL - 1]) + if(Wlim_right[line]>WL[IWL-1]) { - line_first = line; - break; + line_first=line; break; } } - for (line = line_last; line >= line_first; line--) + for(line=line_last; line>=line_first; line--) { - if (Wlim_left[line] < WL[IWL]) + if(Wlim_left[line] 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point - OPC_C = (MOTYPE == 0) ? COPWL[IM - 1] / COPSTD[IM - 1] : COPWL[IM - 1]; - /* - !::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: - ! New version based on monotoneous quadratic Bezier splines - ! - ! If we define for points A and B along a ray: - ! u = (tau - tau_a)/(tau_b - tau_a) - ! then any function can be fit with a Bezier spline as - ! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) - ! where C is the local control parameter. - ! - ! We solve RT using short characteristics method in order to get the intensity - ! propagating through point IM in the direction IM+1->IM->IM+1: - ! I_b = eps * I_a + b - ! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab - ! eps = exp(-delta) - ! delta = tau_b - tau_a - ! delta' = tau_c - tau_b - ! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) - ! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) - ! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) - ! S_a - source function in the upwind point A - ! S_b - source function in the central point B - ! Cont_ab - local control parameter - ! - ! Control parameter for interval [x_a, x_b] can be computed in two ways - ! C' = f(x_a) + delta/2*S'_a - ! and - ! C" = f(x_b) - delta/2*S'_b - ! - ! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 - ! For the first step: Cont_ab = C" - ! For the last step: Cont_ab = C' - ! - ! If D(b-1/2)*D(b+1/2) > 0 then - ! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) - ! Else - ! S'_b = 0 - ! - ! D(b-1/2) = (S_b - S_a) / delta - ! D(b+1/2) = (S_c - S_b) / delta' - ! lambda = [1 + delta'/(delta + delta')]/3 - ! - ! A few additional notations: - ! U_0 = 1 - eps - ! U_1 = 2/delta - ! U_2 = 2/delta^2 = U_1/delta - ! U_3 = U_0 * U_1 - ! U_4 = U_3 / delta - ! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 - ! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 - ! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 - ! - ! Special care must be take when delta is small. - ! In this case (using x instead of delta to make formulas shorter) - ! - ! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 - ! U_1 = 2/x - ! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 - ! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 - ! and - ! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 - ! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 - ! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 - ! - ! Note that we kept the 3rd order in x throughout the whole expansion. - ! - ! In order to compute delta and delta' we approximate the opacity between - ! points [A,B] and [B,C] with Bezier spline as explained above and integrate - ! the optical path analytically. Note that the control parameters are different - ! for [A,B] and [B,C]: - ! delta = L_ab/3*(k_a + k_b + C_ab) - ! delta' = L_bc/3*(k_b + k_c + C_bc) - ! - ! C_ab = k_b - d_ab/2*S'_b - ! C_bc = k_b + d_bc/2*S'_b - ! - ! Now to the the actual computing. delta and delta' first (assuming equispaced - ! geometrical grid lambda is 1/2): - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; - STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA +/* Useful things for the Planck function */ + + CONWL5=exp(50.7649141-5.*log(WAVE)); + HNUK=1.43868e8/WAVE; + + SRC_B=CONWL5/(exp(HNUK/T[NRHOX-1])-1.); // Source function + SRC_C=CONWL5/(exp(HNUK/T[NRHOX-2])-1.); + OPC_B=(MOTYPE==0)?COPWL[NRHOX-1]/COPSTD[NRHOX-1]:COPWL[NRHOX-1]; // Opacities + OPC_C=(MOTYPE==0)?COPWL[NRHOX-2]/COPSTD[NRHOX-2]:COPWL[NRHOX-2]; + + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C))*MU; + INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Intensity at the bottom + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point + OPC_C=(MOTYPE==0)?COPWL[IM-1]/COPSTD[IM-1]:COPWL[IM-1]; +/* +!::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: +! New version based on monotoneous quadratic Bezier splines +! +! If we define for points A and B along a ray: +! u = (tau - tau_a)/(tau_b - tau_a) +! then any function can be fit with a Bezier spline as +! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) +! where C is the local control parameter. +! +! We solve RT using short characteristics method in order to get the intensity +! propagating through point IM in the direction IM+1->IM->IM+1: +! I_b = eps * I_a + b +! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab +! eps = exp(-delta) +! delta = tau_b - tau_a +! delta' = tau_c - tau_b +! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) +! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) +! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) +! S_a - source function in the upwind point A +! S_b - source function in the central point B +! Cont_ab - local control parameter +! +! Control parameter for interval [x_a, x_b] can be computed in two ways +! C' = f(x_a) + delta/2*S'_a +! and +! C" = f(x_b) - delta/2*S'_b +! +! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 +! For the first step: Cont_ab = C" +! For the last step: Cont_ab = C' +! +! If D(b-1/2)*D(b+1/2) > 0 then +! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) +! Else +! S'_b = 0 +! +! D(b-1/2) = (S_b - S_a) / delta +! D(b+1/2) = (S_c - S_b) / delta' +! lambda = [1 + delta'/(delta + delta')]/3 +! +! A few additional notations: +! U_0 = 1 - eps +! U_1 = 2/delta +! U_2 = 2/delta^2 = U_1/delta +! U_3 = U_0 * U_1 +! U_4 = U_3 / delta +! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 +! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 +! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 +! +! Special care must be take when delta is small. +! In this case (using x instead of delta to make formulas shorter) +! +! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 +! U_1 = 2/x +! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 +! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 +! and +! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 +! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 +! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 +! +! Note that we kept the 3rd order in x throughout the whole expansion. +! +! In order to compute delta and delta' we approximate the opacity between +! points [A,B] and [B,C] with Bezier spline as explained above and integrate +! the optical path analytically. Note that the control parameters are different +! for [A,B] and [B,C]: +! delta = L_ab/3*(k_a + k_b + C_ab) +! delta' = L_bc/3*(k_b + k_c + C_bc) +! +! C_ab = k_b - d_ab/2*S'_b +! C_bc = k_b + d_bc/2*S'_b +! +! Now to the the actual computing. delta and delta' first (assuming equispaced +! geometrical grid lambda is 1/2): +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; + STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; } - else // or accurate calculations otherwise + else // or accurate calculations otherwise { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; } else { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; } - /* Continuum intensity at the surface */ +/* Continuum intensity at the surface */ - return INTENSITY * FLUX_SCALE; + return INTENSITY*FLUX_SCALE; } void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], double *RESULT, int grazing) { - /* +/* RT solver AUTHOR: N.Piskunov UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines Sep 26, 2010 Simplified the structure by moving the opacity and the source function calculations to RKINTS which is the caller of TBINTG. This version is for spherical models - */ +*/ double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; int IM, IMU; - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY = (grazing) ? 0. : 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the boundary - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]); - STEP_BC = (RHOX[IM] - RHOX[IM - 1]); - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; } - else // or accurate calculations otherwise + else // or accurate calculations otherwise { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; } else { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; } - *RESULT = INTENSITY * FLUX_SCALE; + *RESULT=INTENSITY*FLUX_SCALE; } void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) { - /* +/* RT solver AUTHOR: N.Piskunov UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines Sep 26, 2010 Simplified the structure by moving the opacity and the source function calculations to RKINTS which is the caller of TBINTG - */ +*/ double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; int IM; - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[NRHOX - 1] - rhox[NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (rhox[IM + 1] - rhox[IM]); - STEP_BC = (rhox[IM] - rhox[IM - 1]); - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((rhox[NRHOX-1]-rhox[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the bottom + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(rhox[IM+1]-rhox[IM ]); + STEP_BC=(rhox[IM ]-rhox[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; } - else // or accurate calculations otherwise + else // or accurate calculations otherwise { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; } else { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; } - *RESULT = INTENSITY * FLUX_SCALE; + *RESULT=INTENSITY*FLUX_SCALE; } void TBINTG(int Nmu, double rhox[], double opacity[], double source[], double RESULT[]) { - /* +/* RT solver for plane parallel geometry AUTHOR: N.Piskunov UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines @@ -7100,7 +6901,7 @@ void TBINTG(int Nmu, double rhox[], double opacity[], double source[], source function calculations to RKINTS which is the caller of TBINTG Feb 14, 2011 Move the mu loop inside TBINTG to speed up things - */ +*/ double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; @@ -7108,100 +6909,607 @@ void TBINTG(int Nmu, double rhox[], double opacity[], double source[], double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; int IM, imu; - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - for (imu = 0; imu < Nmu; imu++) - { - DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[imu * NRHOX + NRHOX - 1] - rhox[imu * NRHOX + NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY[imu] = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom - SPRIME_SAVE[imu] = 0.0; // Initialize S' - } - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - for (imu = 0; imu < Nmu; imu++) +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + for(imu=0;imu0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + STEP_AB=(rhox[imu*NRHOX+IM+1]-rhox[imu*NRHOX+IM ]); + STEP_BC=(rhox[imu*NRHOX+IM ]-rhox[imu*NRHOX+IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +// if(debug_print && imu == 0) +// { +// printf("%12.8e %12.8e\n",COPSTD[IM+1],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; } - else // or accurate calculations otherwise + else // or accurate calculations otherwise { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE[imu]; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE[imu] = SPRIME_B; - if (IM == NRHOX - 2) +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; } else { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY[imu] = EPS * INTENSITY[imu] + B; +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; +// if(debug_print && imu == 0) +// { +// printf("%3d %12.8e %12.8e %12.8e\n", +// IM,rhox[IM],OPC_B,SRC_B; +// printf("%12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// EPS,INTENSITY[imu],B,SRC_B,SRC_A,CNTR_AB,EPS*INTENSITY[imu]+B); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } + INTENSITY[imu]=EPS*INTENSITY[imu]+B; } } - for (imu = 0; imu < Nmu; imu++) - RESULT[imu] = INTENSITY[imu] * FLUX_SCALE; + for(imu=0;imuMUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if(MOTYPE==3) /* If things get spherical initialize a 2D array of MUs and do the RT */ + { + double sintheta, deltaR, meanR, meanZ, path; + int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; +/* + The main idea here is that we simply scale up delta m (or delta tau) by the ratio of + geometrical path along the ray and along the radius. Rays are characterized by the impact + parameter P that is derived from Mu at the outer surface. Z distance along the ray is + measured from the plane perpendicular to the line-of-sight and crossing the stellar center. + The main relation is: Z^2 = R^2 - P^2. + Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 + dZ/dR = ------- = ------------- * ------- = -------. + R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 + The corresponding change in dm is then: + dZ Rmean + dm_sph = dm_rad * -- = dm_rad * ----- + dR Zmean +*/ + for(imu=0;imuRADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im0 && NWL<=NWSIZE) + { + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[imu*NRHOX+JM]*=EPS; + RESULT[imu*NRHOX+IM]=B*FLUX_SCALE; + + } + } +} + +void Contrib_Intens_SPH(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, JM; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + RESULT[NRHOX-1]=INTENSITY*FLUX_SCALE; + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[JM]*=EPS; + RESULT[IM]=B*FLUX_SCALE; + } } void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) { - /* +/* Quadratic DELO with Bezier spline RT solver AUTHOR: N.Piskunov LAST UPDATE: May 4, 2009 - */ +*/ double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; @@ -7209,165 +7517,161 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) double CONWL5, HNUK, MU, XK[MOSIZE]; int IM, IMU; - /* Useful things for the Planck function */ +/* Useful things for the Planck function */ - CONWL5 = exp(50.7649141 - 5. * log(WLCENT[LINE])); - HNUK = 1.43868e8 / WLCENT[LINE]; + CONWL5=exp(50.7649141-5.*log(WLCENT[LINE])); + HNUK=1.43868e8/WLCENT[LINE]; - OPMTRX1(LINE, XK); +// if(LINE==42177) OPMTRX1(LINE,XK,1); else OPMTRX1(LINE,XK,0); + OPMTRX1(LINE,XK); - if (MOTYPE) - for (IM = 0; IM < NRHOX; IM++) - XK[IM] = XK[IM] + contop[IM]; - else - for (IM = 0; IM < NRHOX; IM++) - XK[IM] = XK[IM] + contop[IM] / COPSTD[IM]; - - for (IMU = 0; IMU < NMU; IMU++) - { - MU = MUs[IMU]; - SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function - SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); - OPC_B = XK[NRHOX - 1]; // Opacities - OPC_C = XK[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; - INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point - OPC_C = XK[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; - STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA +// if(LINE==42177) for(IM=0; IM0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point + OPC_C=XK[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; + STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; } - else // or accurate calculations otherwise + else // or accurate calculations otherwise { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; } else { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; } - RESULT[IMU] = INTENSITY * FLUX_SCALE; + RESULT[IMU]=INTENSITY*FLUX_SCALE; } } #undef FLUX_SCALE -extern "C" char const *SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ +extern "C" char const * SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ { int MOTYPE_orig; short i, j, nrhox; double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; - if (n < 3) - { - strcpy(result, "Not enough arguments"); - return result; - } - WAVE = *(double *)arg[0]; /* Wavelength */ - i = *(short *)arg[1]; /* Length of IDL opacity array */ - nrhox = min(NRHOX, i); - a1 = (double *)arg[2]; /* Line opacity */ - a2 = (double *)arg[3]; /* Continuum opacity including scatter */ - a3 = (double *)arg[4]; /* Scatter */ - a4 = (double *)arg[5]; /* Total source function */ - a5 = (double *)arg[6]; /* Continuum source function */ - MOTYPE_orig = MOTYPE; /* Save MOTYPE */ - MOTYPE = -1; /* Set MOTYPE to return only line opacity */ - - /* Allocate temporary arrays */ - - CALLOC(XK, NRHOX, double); - CALLOC(XC, NRHOX, double); - CALLOC(SRC, NRHOX, double); - CALLOC(SRC_CONT, NRHOX, double); + if(n<3) {strncpy(result, "Not enough arguments", 511); return result;} + WAVE=*(double *)arg[0]; /* Wavelength */ + i=*(short *)arg[1]; /* Length of IDL opacity array */ + nrhox=min(NRHOX, i); + a1=(double *)arg[2]; /* Line opacity */ + a2=(double *)arg[3]; /* Continuum opacity including scatter */ + a3=(double *)arg[4]; /* Scatter */ + a4=(double *)arg[5]; /* Total source function */ + a5=(double *)arg[6]; /* Continuum source function */ + MOTYPE_orig=MOTYPE; /* Save MOTYPE */ + MOTYPE=-1; /* Set MOTYPE to return only line opacity */ + +/* Allocate temporary arrays */ + + CALLOC(XK, NRHOX, double); + CALLOC(XC, NRHOX, double); + CALLOC(SRC, NRHOX, double); + CALLOC(SRC_CONT, NRHOX, double); AutoIonization(); - OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES - 1); + OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES-1); - for (i = 0; i < nrhox; i++) + for(i=0; i 0.0) ? GAMRAD[LINE] : 0.222e16 / (WLC * WLC); + GAMRAD[LINE]=(GAMRAD[LINE]>0.0)?GAMRAD[LINE]:0.222e16/(WLC*WLC); +// if(!strncmp(spname+8*LINE, "CN ", 3)) GAMRAD[LINE]=6.3932e4; - /* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; - Stark damping for those will be computed in subroutine GAMHE */ +/* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; + Stark damping for those will be computed in subroutine GAMHE */ - IDHEL[LINE] = -1; - if (!strncmp(spname + 8 * LINE, "He ", 3) && !MARK[LINE]) + IDHEL[LINE]=-1; + if(!strncmp(spname+8*LINE, "He ", 3) && !MARK[LINE]) { - switch ((int)floor(WLC)) + switch((int)floor(WLC)) { - case 3819: - IDHEL[LINE] = 0; - break; - case 3867: - IDHEL[LINE] = 1; - break; - case 3871: - IDHEL[LINE] = 2; - break; - case 3888: - IDHEL[LINE] = 3; - break; - case 3926: - IDHEL[LINE] = 4; - break; - case 3964: - IDHEL[LINE] = 5; - break; - case 4009: - IDHEL[LINE] = 6; - break; - case 4120: - case 4121: - IDHEL[LINE] = 7; - break; - case 4143: - IDHEL[LINE] = 8; - break; - case 4168: - case 4169: - IDHEL[LINE] = 9; - break; - case 4437: - IDHEL[LINE] = 10; - break; - case 4471: - IDHEL[LINE] = 11; - break; - case 4713: - IDHEL[LINE] = 12; - break; - case 4921: - case 4922: - IDHEL[LINE] = 13; - break; - case 5015: - case 5016: - IDHEL[LINE] = 14; - break; - case 5047: - IDHEL[LINE] = 15; - break; - case 5875: - IDHEL[LINE] = 16; - break; - case 6678: - IDHEL[LINE] = 17; - break; - case 4026: - IDHEL[LINE] = 18; - break; - case 4387: - case 4388: - IDHEL[LINE] = 19; - break; - default: - break; + case 3819: IDHEL[LINE]= 0; break; + case 3867: IDHEL[LINE]= 1; break; + case 3871: IDHEL[LINE]= 2; break; + case 3888: IDHEL[LINE]= 3; break; + case 3926: IDHEL[LINE]= 4; break; + case 3964: IDHEL[LINE]= 5; break; + case 4009: IDHEL[LINE]= 6; break; + case 4120: + case 4121: IDHEL[LINE]= 7; break; + case 4143: IDHEL[LINE]= 8; break; + case 4168: + case 4169: IDHEL[LINE]= 9; break; + case 4437: IDHEL[LINE]=10; break; + case 4471: IDHEL[LINE]=11; break; + case 4713: IDHEL[LINE]=12; break; + case 4921: + case 4922: IDHEL[LINE]=13; break; + case 5015: + case 5016: IDHEL[LINE]=14; break; + case 5047: IDHEL[LINE]=15; break; + case 5875: IDHEL[LINE]=16; break; + case 6678: IDHEL[LINE]=17; break; + case 4026: IDHEL[LINE]=18; break; + case 4387: + case 4388: IDHEL[LINE]=19; break; + default: break; } } - /* Doppler broadening: DOPL is in fact delta_lambda/lambda - DLDOPL is delta_lambda in Angstroems - DNDOPL is delta_nu in Hz. */ +/* Doppler broadening: DOPL is in fact delta_lambda/lambda + DLDOPL is delta_lambda in Angstroems + DNDOPL is delta_nu in Hz. */ - DOPL = sqrt(TEMPER * XMASS[LINE] + VTURB2); - DLDOPL = WAVE * DOPL; - VVOIGT[ITAU][LINE] = 1. / DLDOPL; - DNDOPL = DOPL / WAVE; + DOPL=sqrt(TEMPER*XMASS[LINE]+VTURB2); + DLDOPL=WAVE*DOPL; + VVOIGT[ITAU][LINE]=1./DLDOPL; + DNDOPL=DOPL/WAVE; - if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line { +// int NBLO, NBUP; double HNORM; - HNORM = SQRTPI * EFRACT * YABUND[LINE] * XSTIM / XXRHO; - VVOIGT[ITAU][LINE] = DOPL; - LINEOP[ITAU][LINE] = HNORM; - ALMAX[LINE] = 1.e6; +// NBLO=(int)(GAMQST[LINE]+0.1); +// NBUP=(int)(GAMVW[LINE] +0.1); + +// HNORM=SQRTPI*EFRACT*CLIGHT*YABUND[LINE]*XSTIM/XXRHO; + HNORM=SQRTPI*EFRACT*YABUND[LINE]*XSTIM/XXRHO; + VVOIGT[ITAU][LINE]=DOPL; + LINEOP[ITAU][LINE]=HNORM; + ALMAX[LINE]=1.e6; +// printf("%2d %11.5e %11.5e %11.5e %11.5e\n", +// ITAU,SQRTPI*EFRACT,YABUND[LINE],XSTIM,XXRHO); } - else // Non-hydrogen line + else // Non-hydrogen line { - /* Qudratic Stark effect (if the constant is available, compute according - to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich - tables are used. */ +/* Qudratic Stark effect (if the constant is available, compute according + to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich + tables are used. */ - if (IDHEL[LINE] < 0) /* If not Helium */ + if(IDHEL[LINE]<0) /* If not Helium */ { - if (GAMQST[LINE] > 0.0 || AUTOION[LINE]) - GQST = GAMQST[LINE] * TEMP6; + if(GAMQST[LINE]>0.0 || AUTOION[LINE]) GQST=GAMQST[LINE]*TEMP6; else { - GQST = (ion - 1) ? 5.42e-7 * ENU4[LINE] * XNELEC / ((ion + 1) * (ion + 1)) : 2.26e-7 * ENU4[LINE] * XNELEC; + GQST=(ion-1)?5.42e-7*ENU4[LINE]*XNELEC/((ion+1)*(ion+1)): + 2.26e-7*ENU4[LINE]*XNELEC; } } - else /* Compute Stark broadenning for Helium separately */ + else /* Compute Stark broadenning for Helium separately */ { GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); } - /* Van der Waals damping parameter */ - if (ANSTEE[LINE]) +/* Van der Waals damping parameter */ + if(ANSTEE[LINE]) { - /* - This van der Waals part is written by Paul Barklem - Compute the broadening by hydrogen from cross-section data which is in m^2 - Unpack the temperature dependent van der Waals parameters: - integer part is SIGMA and decimal part is ALPHA. - */ - SIGMA = ((int)GAMVW[LINE]) * A0 * A0; - ALPHA = GAMVW[LINE] - (int)GAMVW[LINE]; - - // Compute the Gamma function of X, this function is valid over the range 1 0.0) || AUTOION[LINE]) + else if((!ANSTEE[LINE] && GAMVW[LINE]>0.0) || AUTOION[LINE]) { // Input was log line width per unit density (rad/s cm^3) - GVW = GAMVW[LINE] * TEMP3 * VW_scale; + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// if(!strncmp(spname+8*LINE, "Na ", 3)) +// { +// printf("GVW=%g,H2molFRC=%g,TEMP3=%g,H1FRC=%g %d\n",GVW,H2molFRC,TEMP3,H1FRC,flagH2broad); +// exit(0); +// } } else { // Input was zero and so we use Unsold theory - CW = 1.61e-33 * (ENU4[LINE] - ENL4[LINE]) / (ion * ion); - GAMVW[LINE] = 78654.213 * pow(CW, 0.4); - GVW = GAMVW[LINE] * TEMP3 * VW_scale; +// CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); +// VH=1.28466e4*sqrt(TEMPER); +// GVWPRT=17.*pow(VH, 0.6)*H1FRC; +// GVW=GVWPRT*pow(CW, 0.4)*VW_scale; + CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); + GAMVW[LINE]=78654.213*pow(CW, 0.4); + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// GVW=78654.213*pow(CW, 0.4); +// GVW=GVW*TEMP3*VW_scale; } - /* Total broadening and VOIGT function parameters */ +/* Total broadening and VOIGT function parameters */ + +// if(LINE==272) printf("%4d %8g %15.6e %15.6e %15.6e %15.6e\n",ITAU,TEMPER,GAMRAD[LINE],GQST,GAMQST[LINE],TEMP6); + GAMTOT=GAMRAD[LINE]+GQST+GVW; + AVOIGT[ITAU][LINE]=GAMTOT/(DNDOPL*C4PI); +//printf("%8.1f %10.4f %15.7e %15.7e %15.7e\n",TEMPER,WLCENT[LINE], +// TEMP3,H1FRC,HE1FRC); + A=AVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; - GAMTOT = GAMRAD[LINE] + GQST + GVW; - AVOIGT[ITAU][LINE] = GAMTOT / (DNDOPL * C4PI); - A = AVOIGT[ITAU][LINE]; +/* Line absorption without the VOIGT function */ - /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 - stripted for the case of line center (V==0) */ + LINEOP[ITAU][LINE]=EFRACT*YABUND[LINE]*XSTIM/(XXRHO*DNDOPL); + if(LINEOP[ITAU][LINE]*VOIGT/OPCON>ALMAX[LINE]) + ALMAX[LINE]=LINEOP[ITAU][LINE]*VOIGT/OPCON; +/* - UAV = A * A; - if (A >= 15.) - W4 = A * 0.5641896 / (0.5 + UAV); - else if (A >= 5.5) - W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); - else if (A >= -0.176) - W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / - (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); - else + if(LINE==42177) { - W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); - V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); - W4 = exp(UAV) - W4 / V4; + printf("%4d %s %d %10.5f %10.5e %10.5e %10.5e %10.5e %10.5e %10.5e\n" + ,ITAU+1,Terminator(spname+8*LINE,4),LINE + ,TEMPER,GAMRAD[LINE],GQST,GVW,GAMTOT + ,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); } - VOIGT = W4; - /* Line absorption without the VOIGT function */ +*/ - LINEOP[ITAU][LINE] = EFRACT * YABUND[LINE] * XSTIM / (XXRHO * DNDOPL); - if (LINEOP[ITAU][LINE] * VOIGT / OPCON > ALMAX[LINE]) - ALMAX[LINE] = LINEOP[ITAU][LINE] * VOIGT / OPCON; } } } } -void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, +void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, double *source_cont, int LINE_START, int LINE_FINISH) { - /* +/* THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM @@ -7686,11 +7997,11 @@ void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, pi*e^2 Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) m*c - + where the line profile f(wl) is assumed to be nomalized so that: - + \integ f(wl-wl0) d wl = 1 - + This is true for Voigt, Hydrogen and (I hope) Fano profiles. 1 E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) @@ -7699,7 +8010,7 @@ void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, where H(a,v) is the Voigt function with normalization: \integ H(a,v) d v = sqrt(pi) - + Two Hydrogen line profiles are computed externally by Kurucz approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) and are area normalized! @@ -7722,221 +8033,245 @@ void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, Aug 26, 2010 Added calculations of continuum opacity and the source function - */ +*/ double HNUXXX, DDWL; double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, - XNELEC, XNATOM, H1FRC, HE1FRC, - ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, - DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; double opcon[MOSIZE]; short ion, ITAU; int i_cont; int LINE; - CONWL5 = exp(50.7649141 - 5. * log(WAVE)); - HNUK = 1.43868e8 / WAVE; - for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) - ALMAX[LINE] = 0.; +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + + CONWL5=exp(50.7649141-5.*log(WAVE)); + HNUK=1.43868e8/WAVE; + for(LINE=LINE_START; LINE<=LINE_FINISH; LINE++) ALMAX[LINE]=0.; CONTOP(WAVE, opcon); - for (ITAU = 0; ITAU < NRHOX; ITAU++) + for(ITAU=0; ITAU= Wlim_right[LINE]) - continue; - if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) - continue; - WLC = WLCENT[LINE]; + if(MARK[LINE] || WAVE<=Wlim_left[LINE] || WAVE>=Wlim_right[LINE]) continue; + if(AUTOION[LINE] && (GAMVW[LINE]<=0.0 || GAMQST[LINE]<=0.0)) continue; + WLC=WLCENT[LINE]; - if (initNLTE) // NLTE correction + if(initNLTE) // NLTE correction { - XNLTE = BNLTE_low[LINE][ITAU] / (EHNUKT - 1.) * - (EHNUKT - BNLTE_upp[LINE][ITAU] / BNLTE_low[LINE][ITAU]); - SRC_line = CONWL5 / // NLTE source function for line - (BNLTE_low[LINE][ITAU] / BNLTE_upp[LINE][ITAU] * EHNUKT - 1.); + XNLTE=BNLTE_low[LINE][ITAU]/(EHNUKT-1. )* + (EHNUKT-BNLTE_upp[LINE][ITAU]/BNLTE_low[LINE][ITAU]); + SRC_line=CONWL5/ // NLTE source function for line + (BNLTE_low[LINE][ITAU]/BNLTE_upp[LINE][ITAU]*EHNUKT-1.); } - if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line { - int NBLO, NBUP; - double HNORM; + int NBLO, NBUP; double HNORM; float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; double wave, wlcent; - NBLO = (int)(GAMQST[LINE] + 0.1); - NBUP = (int)(GAMVW[LINE] + 0.1); - - temper = TEMPER; - xnelec = XNE[ITAU]; - h1frc = H1FRACT[ITAU]; - he1frc = HE1FRACT[ITAU]; - wave = WAVE; - wlcent = WLCENT[LINE]; - dopl = VVOIGT[ITAU][LINE]; - hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, - h1frc, he1frc, dopl, aline1, PATH, &PATHLEN, &change_byte_order); - ALINE1 = aline1 * LINEOP[ITAU][LINE] * wave * wave; - if (initNLTE) + NBLO=(int)(GAMQST[LINE]+0.1); + NBUP=(int)(GAMVW[LINE] +0.1); + + temper=TEMPER; + xnelec=XNE[ITAU]; + h1frc =H1FRACT[ITAU]; + he1frc=HE1FRACT[ITAU]; + wave =WAVE; + wlcent=WLCENT[LINE]; + dopl =VVOIGT[ITAU][LINE]; + hlinprof_(wave,wlcent,temper,xnelec,NBLO,NBUP, + h1frc,he1frc,dopl,aline1,PATH,&PATHLEN,&change_byte_order); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); +// aline1=hlinop_(wave,NBLO,NBUP,wlcent,temper,xnelec, +// h1frc,he1frc,dopl)*CLIGHTcm; +//if(wave==wlcent) printf("Computing H line: %d %d %d %d %g\n",ITAU,LINE,NBLO,NBUP,aline1); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); + ALINE1=aline1*LINEOP[ITAU][LINE]*wave*wave; + if(initNLTE) { - ALINE1 *= XNLTE; // NLTE correction to the line opacity - source_line[ITAU] += ALINE1 * SRC_line; + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; } - ALMAX[LINE] = ALINE1 / OPCON; +// if(fabs(wave-wlcent) < 0.01) +// { +// printf("Hline: %2d %12.5f %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e\n", +// ITAU,wave,aline1,aline2,xnelec, +// h1frc,he1frc,dopl,ALINE1); +// } + ALMAX[LINE]=ALINE1/OPCON; } - else // Non-hydrogen line + else // Non-hydrogen line { double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; - if (IDHEL[LINE] > 0) + if(IDHEL[LINE]>0) { GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); - WLC = WLC + SHFT; + WLC=WLC+SHFT; } - A = AVOIGT[ITAU][LINE]; - V = (WAVE - WLC) * VVOIGT[ITAU][LINE]; + A=AVOIGT[ITAU][LINE]; + V=(WAVE-WLC)*VVOIGT[ITAU][LINE]; - /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ - TR = A; - TI = -V; - UR = A * A - V * V; - UI = -2 * A * V; - SAV = fabs(V) + A; - if (SAV >= 15.) + TR= A; + TI=-V; + UR=A*A-V*V; + UI=-2*A*V; + SAV=fabs(V)+A; + if(SAV>=15.) { - UR = UR + 0.5; - XX = max(A * A, V * V); - TR = TR / XX; - TI = TI / XX; - UR = UR / XX; - UI = UI / XX; - VOIGT = 0.5641896 * (TR * UR + TI * UI) / (UR * UR + UI * UI); + UR=UR+0.5; + XX=max(A*A,V*V); + TR=TR/XX; + TI=TI/XX; + UR=UR/XX; + UI=UI/XX; + VOIGT=0.5641896*(TR*UR+TI*UI)/(UR*UR+UI*UI); } - else if (SAV >= 5.5) + else if(SAV>=5.5) { - X1 = UR * 0.5641896 + 1.410474; - Y1 = UI * 0.5641896; - XX = X1 * TR - Y1 * TI; - YY = X1 * TI + Y1 * TR; - X1 = UR + 3.; - Y1 = UI; - UU = X1 * UR - Y1 * UI + 0.75; - VV = X1 * UI + Y1 * UR; - VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + X1=UR*0.5641896+1.410474; + Y1=UI*0.5641896; + XX=X1*TR-Y1*TI; + YY=X1*TI+Y1*TR; + X1=UR+3.; + Y1=UI; + UU=X1*UR-Y1*UI+0.75; + VV=X1*UI+Y1*UR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); } - else if (A >= 0.195 * fabs(V) - 0.176) + else if(A>=0.195*fabs(V)-0.176) { - X1 = 3.778987 + TR * 0.5642236; - Y1 = TI * 0.5642236; - X2 = X1 * TR - Y1 * TI + 11.96482; - Y2 = X1 * TI + Y1 * TR; - X1 = X2 * TR - Y2 * TI + 20.20933; - Y1 = X2 * TI + Y2 * TR; - XX = X1 * TR - Y1 * TI + 16.4955; - YY = X1 * TI + Y1 * TR; - X1 = TR + 6.699398; - Y1 = TI; - X2 = X1 * TR - Y1 * TI + 21.69274; - Y2 = X1 * TI + Y1 * TR; - X1 = X2 * TR - Y2 * TI + 39.27121; - Y1 = X2 * TI + Y2 * TR; - X2 = X1 * TR - Y1 * TI + 38.82363; - Y2 = X1 * TI + Y1 * TR; - UU = X2 * TR - Y2 * TI + 16.4955; - VV = X2 * TI + Y2 * TR; - VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + X1=3.778987+TR*0.5642236; + Y1= TI*0.5642236; + X2=X1*TR-Y1*TI+11.96482; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+20.20933; + Y1=X2*TI+Y2*TR; + XX=X1*TR-Y1*TI+16.4955; + YY=X1*TI+Y1*TR; + X1=TR+6.699398; + Y1=TI; + X2=X1*TR-Y1*TI+21.69274; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+39.27121; + Y1=X2*TI+Y2*TR; + X2=X1*TR-Y1*TI+38.82363; + Y2=X1*TI+Y1*TR; + UU=X2*TR-Y2*TI+16.4955; + VV=X2*TI+Y2*TR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); } else { - X1 = 1.320522 - UR * 0.56419; - Y1 = -UI * 0.56419; - X2 = 35.76683 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 219.0313 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 1540.787 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 3321.9905 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 36183.31 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - XX = X2 * TR - Y2 * TI; - YY = X2 * TI + Y2 * TR; - X1 = 1.841439 - UR; - Y1 = -UI; - X2 = 61.57037 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 364.2191 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 2186.181 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 9022.228 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 24322.84 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - UU = 32066.6 - (X2 * UR - Y2 * UI); - VV = -(X2 * UI + Y2 * UR); - VOIGT = exp(UR) * cos(UI) - (XX * UU + YY * VV) / (UU * UU + VV * VV); + X1=1.320522 -UR*0.56419; + Y1= -UI*0.56419; + X2=35.76683 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=219.0313 -(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=1540.787 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=3321.9905-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=36183.31 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + XX=X2*TR-Y2*TI; + YY=X2*TI+Y2*TR; + X1=1.841439-UR; + Y1= -UI; + X2=61.57037-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=364.2191-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=2186.181-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=9022.228-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=24322.84-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + UU=32066.6 -(X2*UR-Y2*UI); + VV= -(X2*UI+Y2*UR); + VOIGT=exp(UR)*cos(UI)-(XX*UU+YY*VV)/(UU*UU+VV*VV); } - /* Line absorption with the VOIGT function */ +/* Line absorption with the VOIGT function */ - ALINE1 = VOIGT * LINEOP[ITAU][LINE]; - if (initNLTE) + ALINE1=VOIGT*LINEOP[ITAU][LINE]; + if(initNLTE) { - ALINE1 *= XNLTE; // NLTE correction to the line opacity - source_line[ITAU] += ALINE1 * SRC_line; + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; } - if (ALINE1 / OPCON > ALMAX[LINE]) - ALMAX[LINE] = ALINE1 / OPCON; + if(ALINE1/OPCON>ALMAX[LINE]) ALMAX[LINE]=ALINE1/OPCON; } - ALINE += ALINE1; + ALINE+=ALINE1; +// if(abs(V)<1.e-4) +// if(LINE==1&&fabs(V)<1.e-4) +// if(fabs(V)<1.e-4&&LINE>=54) +// { +// printf("%d %d %10.8g %10.8g %10.8g %10.8g %10.8g %10.8g\n" +// ,ITAU,NRHOX,WAVE,A,VVOIGT[LINE][ITAU],ALINE1/VOIGT,ALINE1,ALINE); +// } } - /* Compute total opacity */ +/* Compute total opacity */ - if (MOTYPE > 0) // RHOX model + if(MOTYPE>0) // RHOX model { - XK[ITAU] = ALINE + OPCON; - XC[ITAU] = OPCON; + XK[ITAU]=ALINE+OPCON; + XC[ITAU]=OPCON; +// printf("%d %d %g %g\n",ONE_LINE,ITAU, ALINE, OPCON); } - else if (MOTYPE == 0) // TAU model + else if(MOTYPE== 0) // TAU model { - XK[ITAU] = (ALINE + OPCON) / COPSTD[ITAU]; - XC[ITAU] = OPCON / COPSTD[ITAU]; + XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; + XC[ITAU]=OPCON/COPSTD[ITAU]; } - else if (MOTYPE == -1) + else if(MOTYPE==-1) { - XK[ITAU] = ALINE; - XC[ITAU] = OPCON; + XK[ITAU]=ALINE; + XC[ITAU]=OPCON; } - if (initNLTE) - source_line[ITAU] = (source_line[ITAU] + OPCON * SRC_cont) / (ALINE + OPCON); + if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); } +// getrusage(0, &r_usage); +// t_op+=r_usage.ru_utime.tv_sec-t1; } #undef Z @@ -7945,100 +8280,108 @@ void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, #undef M0 #undef A0 +//void OPMTRX1(int LINE, double *XK, int PRINT) void OPMTRX1(int LINE, double *XK) { - /* +/* THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL WAVELENGTH OF LINE "LINE". - + For comments and constants description see OPMTRX above. Author: N.Piskunov - + C++ Version: January 15, 1999 LAST UPDATE: See OPMTRX above - */ +*/ -#define Z 0.026540045e0 -#define PI4 4. * PI -#define K 1.380658e-23 -#define M0 1.660540e-27 -#define A0 5.29177249e-11 +#define Z 0.026540045e0 +#define PI4 4.*PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 - double OPCON, A, UAV, W4, V4, - XNELEC, XNATOM, ALINE, VOIGT, - TEMPER, DOPL; + double A, UAV, W4, V4, + XNELEC, XNATOM, ALINE, VOIGT, + TEMPER, DOPL; short ITAU; - for (ITAU = 0; ITAU < NRHOX; ITAU++) + for(ITAU=0; ITAU= 15.) - W4 = A * 0.5641896 / (0.5 + UAV); - else if (A >= 5.5) - W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); - else if (A >= -0.176) - W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / - (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + A=AVOIGT[ITAU][LINE]*WLCENT[LINE]; + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); else { - W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); - V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); - W4 = exp(UAV) - W4 / V4; + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; } - VOIGT = W4; + VOIGT=W4; - /* Line absorption with the VOIGT function */ +/* Line absorption with the VOIGT function */ - ALINE = VOIGT * LINEOP[ITAU][LINE] * WLCENT[LINE]; + ALINE=VOIGT*LINEOP[ITAU][LINE]; +// if(PRINT) printf("LINE=%d, ITAU=%d, VVOIGT=%g, AVOIGT=%g, LINEOP[ITAU][LINE]=%g\n", +// LINE,ITAU,VOIGT,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); } } - /* Compute total opacity */ +/* Compute total opacity */ - if (MOTYPE > 0) - XK[ITAU] = ALINE; - else if (MOTYPE == 0) - XK[ITAU] = ALINE / COPSTD[ITAU]; - else if (MOTYPE == -1) - XK[ITAU] = ALINE; + if(MOTYPE>0) XK[ITAU]=ALINE; + else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; + else if(MOTYPE==-1) XK[ITAU]=ALINE; } } @@ -8051,146 +8394,146 @@ void OPMTRX1(int LINE, double *XK) void GAMHE(short IND, double temp, double ANE, double ANP, double &GAM, double &SHIFT) { - /* NEUTRAL HELIUM STARK BROADENING PARAMETERS +/* NEUTRAL HELIUM STARK BROADENING PARAMETERS AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) - */ - static double W[20][5] = - /* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ - {{5.990, 6.650, 6.610, 6.210, 3819.60}, - {2.950, 3.130, 3.230, 3.300, 3867.50}, - {109.000, 94.400, 79.500, 65.700, 3871.79}, - {0.142, 0.166, 0.182, 0.190, 3888.65}, - {70.700, 60.700, 50.900, 41.900, 3926.53}, - {1.540, 1.480, 1.400, 1.290, 3964.73}, - {41.600, 50.500, 57.400, 65.800, 4009.27}, - {1.320, 1.350, 1.380, 1.460, 4120.80}, - {7.830, 8.750, 8.690, 8.040, 4143.76}, - {5.830, 6.370, 6.820, 6.990, 4168.97}, - {2.280, 2.320, 2.360, 2.430, 4437.55}, - {2.470, 2.200, 1.910, 1.650, 4471.50}, - {0.588, 0.620, 0.641, 0.659, 4713.20}, - {2.600, 2.480, 2.240, 1.960, 4921.93}, - {0.627, 0.597, 0.568, 0.532, 5015.68}, - {1.050, 1.090, 1.110, 1.140, 5047.74}, - {0.277, 0.298, 0.296, 0.293, 5875.70}, - {0.714, 0.666, 0.602, 0.538, 6678.15}, - {3.490, 3.630, 3.470, 3.190, 4026.20}, - {4.970, 5.100, 4.810, 4.310, 4387.93}}; - static double V[20][4] = - /* PROTONS T= 5000 10000 20000 40000 */ - {{1.520, 4.540, 9.140, 10.200}, - {0.607, 0.710, 0.802, 0.901}, - {0.000, 0.000, 0.000, 0.000}, - {0.0396, 0.0434, 0.0476, 0.0526}, - {0.000, 0.000, 0.000, 0.000}, - {0.507, 0.585, 0.665, 0.762}, - {0.930, 1.710, 13.600, 27.200}, - {0.288, 0.325, 0.365, 0.410}, - {1.330, 6.800, 12.900, 14.300}, - {1.100, 1.370, 1.560, 1.760}, - {0.516, 0.579, 0.650, 0.730}, - {1.520, 1.730, 1.830, 1.630}, - {0.128, 0.143, 0.161, 0.181}, - {2.040, 2.740, 2.950, 2.740}, - {0.187, 0.210, 0.237, 0.270}, - {0.231, 0.260, 0.291, 0.327}, - {0.0591, 0.0650, 0.0719, 0.0799}, - {0.231, 0.260, 0.295, 0.339}, - {2.180, 3.760, 4.790, 4.560}, - {1.860, 5.320, 7.070, 7.150}}; - static double SHIFTE[20][4] = - /* Shifts due to electrons */ - {{-0.698, -0.558, -0.354, -0.216}, - {1.800, 1.930, 1.810, 1.670}, - {8.510, 5.340, 2.560, 1.560}, - {0.075, 0.061, 0.049, 0.035}, - {7.130, 4.270, 1.960, 0.560}, - {-0.459, -0.345, -0.249, -0.179}, - {10.400, 20.700, 29.700, 38.000}, - {0.890, 0.931, 0.851, 0.677}, - {0.924, 0.856, 0.775, 0.656}, - {3.120, 3.430, 3.490, 3.500}, - {1.690, 1.600, 1.270, 0.906}, - {0.062, -0.064, -0.015, -0.006}, - {0.409, 0.456, 0.439, 0.349}, - {0.436, 0.368, 0.298, 0.221}, - {-0.236, -0.179, -0.132, -0.095}, - {0.730, 0.745, 0.668, 0.528}, - {-0.073, -0.040, -0.012, -0.005}, - {0.249, 0.222, 0.180, 0.144}, - {-0.425, -0.315, -0.209, -0.136}, - {0.665, 0.558, 0.450, 0.336}}; - static double SHIFTP[20][4] = - /* Shifts due to protons */ - {{0.000, 0.055, 1.790, 6.100}, - {0.243, 0.422, 0.579, 0.725}, - {0.000, 0.000, 0.000, 0.000}, - {0.028, 0.033, 0.039, 0.044}, - {0.000, 0.000, 0.000, 0.000}, - {-0.232, -0.367, -0.488, -0.602}, - {0.000, 0.000, 0.089, 4.630}, - {0.170, 0.234, 0.294, 0.351}, - {0.000, 0.028, 1.540, 6.750}, - {0.280, 0.676, 1.030, 1.340}, - {0.465, 0.532, 0.604, 0.684}, - {1.350, 1.560, 1.840, 2.110}, - {0.094, 0.117, 0.139, 0.161}, - {0.261, 1.140, 2.010, 2.650}, - {-0.131, -0.164, -0.197, -0.231}, - {0.158, 0.203, 0.246, 0.288}, - {-0.045, -0.052, -0.060, -0.069}, - {0.171, 0.211, 0.250, 0.292}, - {0.002, 0.544, 2.200, 3.680}, - {0.001, 0.359, 2.770, 5.140}}; - static double C[20] = {0., 0., 1.83e-4, 0., 1.13e-4, 0., 0., 0., 0., 0., 1.6e-4, - 0., 0., 0., 0., 0., 0., 0., 0., 0.}; - static double TT1 = 3.699, TT2 = 4., TT3 = 4.301, TT4 = 4.602; +*/ + static double W[20][5]= +/* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ + {{ 5.990, 6.650, 6.610, 6.210, 3819.60}, + { 2.950, 3.130, 3.230, 3.300, 3867.50}, + {109.000, 94.400, 79.500, 65.700, 3871.79}, + { 0.142, 0.166, 0.182, 0.190, 3888.65}, + { 70.700, 60.700, 50.900, 41.900, 3926.53}, + { 1.540, 1.480, 1.400, 1.290, 3964.73}, + { 41.600, 50.500, 57.400, 65.800, 4009.27}, + { 1.320, 1.350, 1.380, 1.460, 4120.80}, + { 7.830, 8.750, 8.690, 8.040, 4143.76}, + { 5.830, 6.370, 6.820, 6.990, 4168.97}, + { 2.280, 2.320, 2.360, 2.430, 4437.55}, + { 2.470, 2.200, 1.910, 1.650, 4471.50}, + { 0.588, 0.620, 0.641, 0.659, 4713.20}, + { 2.600, 2.480, 2.240, 1.960, 4921.93}, + { 0.627, 0.597, 0.568, 0.532, 5015.68}, + { 1.050, 1.090, 1.110, 1.140, 5047.74}, + { 0.277, 0.298, 0.296, 0.293, 5875.70}, + { 0.714, 0.666, 0.602, 0.538, 6678.15}, + { 3.490, 3.630, 3.470, 3.190, 4026.20}, + { 4.970, 5.100, 4.810, 4.310, 4387.93}}; + static double V[20][4]= +/* PROTONS T= 5000 10000 20000 40000 */ + {{1.520, 4.540, 9.140, 10.200}, + {0.607, 0.710, 0.802, 0.901}, + {0.000, 0.000, 0.000, 0.000}, + {0.0396, 0.0434, 0.0476, 0.0526}, + {0.000, 0.000, 0.000, 0.000}, + {0.507, 0.585, 0.665, 0.762}, + {0.930, 1.710, 13.600, 27.200}, + {0.288, 0.325, 0.365, 0.410}, + {1.330, 6.800, 12.900, 14.300}, + {1.100, 1.370, 1.560, 1.760}, + {0.516, 0.579, 0.650, 0.730}, + {1.520, 1.730, 1.830, 1.630}, + {0.128, 0.143, 0.161, 0.181}, + {2.040, 2.740, 2.950, 2.740}, + {0.187, 0.210, 0.237, 0.270}, + {0.231, 0.260, 0.291, 0.327}, + {0.0591, 0.0650, 0.0719, 0.0799}, + {0.231, 0.260, 0.295, 0.339}, + {2.180, 3.760, 4.790, 4.560}, + {1.860, 5.320, 7.070, 7.150}}; + static double SHIFTE[20][4]= +/* Shifts due to electrons */ + {{-0.698, -0.558, -0.354, -0.216}, + { 1.800, 1.930, 1.810, 1.670}, + { 8.510, 5.340, 2.560, 1.560}, + { 0.075, 0.061, 0.049, 0.035}, + { 7.130, 4.270, 1.960, 0.560}, + {-0.459, -0.345, -0.249, -0.179}, + {10.400, 20.700, 29.700, 38.000}, + { 0.890, 0.931, 0.851, 0.677}, + { 0.924, 0.856, 0.775, 0.656}, + { 3.120, 3.430, 3.490, 3.500}, + { 1.690, 1.600, 1.270, 0.906}, + { 0.062, -0.064, -0.015, -0.006}, + { 0.409, 0.456, 0.439, 0.349}, + { 0.436, 0.368, 0.298, 0.221}, + {-0.236, -0.179, -0.132, -0.095}, + { 0.730, 0.745, 0.668, 0.528}, + {-0.073, -0.040, -0.012, -0.005}, + { 0.249, 0.222, 0.180, 0.144}, + {-0.425, -0.315, -0.209, -0.136}, + { 0.665, 0.558, 0.450, 0.336}}; + static double SHIFTP[20][4]= +/* Shifts due to protons */ + {{ 0.000, 0.055, 1.790, 6.100}, + { 0.243, 0.422, 0.579, 0.725}, + { 0.000, 0.000, 0.000, 0.000}, + { 0.028, 0.033, 0.039, 0.044}, + { 0.000, 0.000, 0.000, 0.000}, + {-0.232, -0.367, -0.488, -0.602}, + { 0.000, 0.000, 0.089, 4.630}, + { 0.170, 0.234, 0.294, 0.351}, + { 0.000, 0.028, 1.540, 6.750}, + { 0.280, 0.676, 1.030, 1.340}, + { 0.465, 0.532, 0.604, 0.684}, + { 1.350, 1.560, 1.840, 2.110}, + { 0.094, 0.117, 0.139, 0.161}, + { 0.261, 1.140, 2.010, 2.650}, + {-0.131, -0.164, -0.197, -0.231}, + { 0.158, 0.203, 0.246, 0.288}, + {-0.045, -0.052, -0.060, -0.069}, + { 0.171, 0.211, 0.250, 0.292}, + { 0.002, 0.544, 2.200, 3.680}, + { 0.001, 0.359, 2.770, 5.140}}; + static double C[20]={0.,0.,1.83e-4,0.,1.13e-4,0.,0.,0.,0.,0.,1.6e-4, + 0.,0.,0.,0.,0.,0.,0.,0.,0.}; + static double TT1=3.699, TT2=4., TT3=4.301, TT4=4.602; double TLG, TJ, TJ0, TJ1, TJ2; short J; - if (W[IND][0] != 0.0) + if(W[IND][0]!=0.0) { - /* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ +/* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ - TLG = log10(temp); - if (TLG <= TT3) + TLG=log10(temp); + if(TLG<=TT3) { - J = 3; - TJ = (TT3 - TT2) * (TT3 - TT1) * (TT2 - TT1); - TJ0 = (TLG - TT1) * (TLG - TT2) * (TT2 - TT1) / TJ; - TJ1 = (TLG - TT1) * (TT3 - TLG) * (TT3 - TT1) / TJ; - TJ2 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; + J=3; + TJ =(TT3-TT2)*(TT3-TT1)*(TT2-TT1); + TJ0=(TLG-TT1)*(TLG-TT2)*(TT2-TT1)/TJ; + TJ1=(TLG-TT1)*(TT3-TLG)*(TT3-TT1)/TJ; + TJ2=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; } else { - J = 4; - TJ = (TT4 - TT3) * (TT4 - TT2) * (TT3 - TT2); - TJ0 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; - TJ1 = (TLG - TT2) * (TT4 - TLG) * (TT4 - TT2) / TJ; - TJ2 = (TLG - TT3) * (TLG - TT4) * (TT4 - TT3) / TJ; + J=4; + TJ =(TT4-TT3)*(TT4-TT2)*(TT3-TT2); + TJ0=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; + TJ1=(TLG-TT2)*(TT4-TLG)*(TT4-TT2)/TJ; + TJ2=(TLG-TT3)*(TLG-TT4)*(TT4-TT3)/TJ; } - GAM = ((TJ0 * W[IND][J] + TJ1 * W[IND][J - 1] + TJ2 * W[IND][J - 2]) * ANE + (TJ0 * V[IND][J] + TJ1 * V[IND][J - 1] + TJ2 * V[IND][J - 2]) * ANP) * 1.884e3 / (W[IND][4] * W[IND][4]); - if (GAM < 0.) - GAM = 0.; - SHIFT = (TJ0 * SHIFTE[IND][J] + TJ1 * SHIFTE[IND][J - 1] + TJ2 * SHIFTE[IND][J - 2]) * (ANE / 1.e16) + - (TJ0 * SHIFTP[IND][J] + TJ1 * SHIFTP[IND][J - 1] + TJ2 * SHIFTP[IND][J - 2]) * (ANP / 1.e16); + GAM=((TJ0*W[IND][J]+TJ1*W[IND][J-1]+TJ2*W[IND][J-2])*ANE + +(TJ0*V[IND][J]+TJ1*V[IND][J-1]+TJ2*V[IND][J-2])*ANP) + *1.884e3/(W[IND][4]*W[IND][4]); + if(GAM<0.) GAM=0.; + SHIFT=(TJ0*SHIFTE[IND][J]+TJ1*SHIFTE[IND][J-1]+TJ2*SHIFTE[IND][J-2])*(ANE/1.e16)+ + (TJ0*SHIFTP[IND][J]+TJ1*SHIFTP[IND][J-1]+TJ2*SHIFTP[IND][J-2])*(ANP/1.e16); } else { - GAM = C[IND] * pow(temp, 0.16667) * ANE; - SHIFT = 0; + GAM=C[IND]*pow(temp,0.16667)*ANE; + SHIFT=0; } } double VACAIR(double W) { - // W IS VACUUM WAVELENGTH IN Angstroms +// W IS VACUUM WAVELENGTH IN Angstroms double WAVEN; - WAVEN = 1.e8 / W; - WAVEN *= WAVEN; - return W / (1.00008342130 + 2406030.0 / (1.30e10 - WAVEN) + 15997.0 / (3.89e9 - WAVEN)); + WAVEN=1.e8/W; WAVEN*=WAVEN; + return W/(1.00008342130+2406030.0/(1.30e10-WAVEN)+15997.0/(3.89e9-WAVEN)); } diff --git a/src/sme/sme_synth_faster.cpp.current b/src/sme/sme_synth_faster.cpp.current new file mode 100644 index 0000000..3baf332 --- /dev/null +++ b/src/sme/sme_synth_faster.cpp.current @@ -0,0 +1,8196 @@ +#include +#include +#include +#include +#include +#include +#include "platform.h" +#include "sme_synth_faster.h" + +/* Constants */ + +#define MAX_OUT_LEN 511 +static char result[MAX_OUT_LEN + 1]; /* leave a space for a '\0' */ + +#define MAX_ELEM 100 +#define MOSIZE 288 +#define MUSIZE 77 + +#define PI 3.14159265358979e0 +#define SQRTPI 1.7724538509e0 +#define CLIGHT 2.99792458e18 +#define CLIGHTcm 2.99792458e10 + +#define pow10(x) exp(2.30258509299405e0 * (x)) +#define min(a, b) (((a) < (b)) ? (a) : (b)) +#define max(a, b) (((a) > (b)) ? (a) : (b)) +#define round(x) (x >= 0) ? (int)(x + 0.5) : (int)(x - 0.5) + +/* Useful data */ + +float ABUND[MAX_ELEM]; +float AMASS[MAX_ELEM] = {0., + 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, + 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, + 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, + 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, + 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, + 92.906, 95.940, 98.906, 101.070, 102.905, 106.400, 107.868, 112.400, + 114.820, 118.690, 121.750, 127.600, 126.905, 131.300, 132.905, 137.340, + 138.906, 140.120, 140.908, 144.240, 146.000, 150.400, 151.960, 157.250, + 158.925, 162.500, 164.930, 167.260, 168.934, 170.040, 174.970, 178.490, + 180.948, 183.850, 186.200, 190.200, 192.200, 195.090, 196.967, 200.590, + 204.370, 207.190, 208.981, 210.000, 210.000, 222.000, 223.000, 226.025, + 227.000, 232.038, 230.040, 238.029, 237.048, 242.000, 242.000, 245.000, + 248.000, 252.000, 253.000}; +char ELEMEN[MAX_ELEM][3] = {" ", + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; + +/* Global static variables and arrays */ + +short IFOP[20]; +double **ATOTAL; +short NRHOX, NRHOX_allocated; + +/* IMPORTANT NOTE + + The internal notation for the model mode is inconsistent with + the krz convention (in the krz 0 is RHOX and 1 is TAU): + + MOTYPE==0 means depth scale is "Tau", plane-parralel + MOTYPE==1 means depth scale is "Rhox", plane-parralel + MOTYPE==3 means depth scale is "RhoX", spherical + MOTYPE==-1 fake value used with the call to OPMTRX get just + just the line opacities +*/ +short MOTYPE; + +double TEFF, GRAV, WLSTD, RADIUS; +int NumberSpectralSegments, NLINES, NWAVE_C = 0, *INDX_C = NULL; +double WFIRST, WLAST; +int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, + IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, + IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; + +/* Global pointers for dynamically allocated arrays */ + +double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], + RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; +double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; +double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], + AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], + SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], + AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; +double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; +double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; +float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; +double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; + +double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; +double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; +double LTE_b[MOSIZE]; +double **BNLTE_low, **BNLTE_upp; +int allocated_NLTE_lines = 0; +float **FRACT = NULL, **PARTITION_FUNCTIONS = NULL, + *POTION = NULL, *MOLWEIGHT = NULL; +short *MARK = NULL, *AUTOION = NULL, *IDHEL = NULL; +int *ION = NULL, *ANSTEE = NULL; +double *WLCENT = NULL, *EXCIT = NULL, *GF = NULL, + *GAMRAD = NULL, *GAMQST = NULL, *GAMVW = NULL, *ALMAX = NULL, + *Wlim_left = NULL, *Wlim_right = NULL, VW_scale; +char *SPLIST = NULL, *spname = NULL; +int *SPINDEX = NULL; +int change_byte_order = 0; + +// These are technically constants but need to be variable for the Fortran call +char PATH[512] = DATA_DIR; +int PATHLEN = strlen(PATH); + +/* Default OK response */ + +const char OK_response = '\0'; + +/* Consistency flags */ + +short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, + flagIONIZ, flagCONTIN, lineOPACITIES = 0, flagH2broad = 0, + initNLTE = 0, *flagNLTE; + +short debug_print; + +/* Timing variables */ +time_t t_op = 0, t_rt = 0, t_tot = 0; + +/* FREE macro to avoid freeing empty pointers + The second version below can be used to trace any attempts to + to do such a terrible thing! */ + +//#define CALLOC(ptr, varlen, vartype) \ +// if(ptr!=NULL) \ +// { \ +// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ +// exit(99); \ +// } \ +// ptr=(vartype*)calloc(varlen, sizeof(vartype)); + +//#define FREE(ptr) \ +// if(ptr!=NULL) \ +// { \ +// free((char *)ptr); ptr=NULL; \ +// } \ +// else \ +// { \ +// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ +// exit(98); \ +// } + +#define CALLOC(ptr, varlen, vartype) ptr = (vartype *)calloc(varlen, sizeof(vartype)) + +#define FREE(ptr) \ + if (ptr != NULL) \ + { \ + free((char *)ptr); \ + ptr = NULL; \ + } + +/* Modules */ + +void ALAM(double *); +void CONTOP(double, double *); +void HOP(double *, int, int); +void H2PLOP(double *, int, int); +void HMINOP(double *, int, int); +void HMINOP_old(double *, int, int); +void HRAYOP(double *, int); +void HE1OP(double *, int, int); +void HE1OP_new(double *, int, int); +void HE2OP(double *, int, int); +void HEMIOP(double *, int); +void HERAOP(double *, int); +void COOLOP(double *); +double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +double C1OP_new(int), MG1OP_new(int); +double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + +void LUKEOP(double *); +void HOTOP(double *); +void ELECOP(double *); +void H2RAOP(double *, int); +int RKINTS(double *, int, double, double, double *, double *, double *, + int, int &, double *, short); +int RKINTS_sph(double rhox[][2 * MOSIZE], int, int NRHOXs[], double, double, + double *, double *, double *, int, int &, + double *, short, int grazing[]); +double FCINTG(double, double, double *); +void TBINTG(int, double *, double *, double *, double *); +void TBINTG_sph(int, double *, double *, double *, double *, int); +void CENTERINTG(double *, int, int, double *, double *); +void LINEOPAC(int); +void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRXn(double, double *, double *, double *); +void OPMTRX1(int, double *); +void GAMHE(short, double, double, double, double &, double &); +double HFNM(int, int); +double VCSE1F(double); +double VACAIR(double); +double SOFBET(double, double, int, int); + +/* EOS FORTRAN routines */ + +extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, + double *, int &); +extern "C" int eqcount_(char[][3], char *, int *, int &, int &, int &, int, int); +extern "C" int eqlist_(float *, char[][3], char *, int *, int *, char *, int &, + int &, int &, int &, int, int, int); + +extern "C" void eqstat_(int &, float &, float &, float &, float *, char[][3], + float *, int &, int *, char *, float *, float *, float *, + float *, int &, int &, float &, float &, float &, int &, + int, int); +extern "C" void eqpf_(float &, float &, float &, float *, char[][3], + float *, int &, char *, int &, float *, int, int); + +/* H-lines FORTRAN routines */ + +extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, + float &, float &, float &); +extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, + float &, float &, float &, float &, char *, int *, + int *); + +/* Code */ + +char *ByteSwap(char *s, int n) +{ + char c; + int i, j; + + for (i = 0, j = n - 1; i < n / 2; i++, j--) + { + c = s[i]; + s[i] = s[j]; + s[j] = c; + } + return s; +} + +char *Terminator(char *s, int len) +{ + static char tmpstore[128]; + strncpy(tmpstore, s, min(len, 127)); + tmpstore[127] = '\0'; + return tmpstore; +} + +char *strtrim(char *s) +{ + int i, j, l = strlen(s); + for (i = 0; i < l; i++) + if (!isspace(s[i])) + break; + for (j = l - 1; j >= i; j--) + if (isspace(s[j])) + s[j] = '\0'; + return s + i; +} + +int compress(char *target, char *source) +{ + /* + This funcion copies string "source" to string "target" elliminating + all white spaces (space, tab, NL). All other characters are moved to + the left, so normally "target" has the same or smaller length than + source. + "compress" returns the length of the compressed string. + + Author: N.Piskunov + + LAST UPDATE: October 24, 1994 + C++ Version: October 25, 1994 + */ + int s = 0, t = 0; + do + if (!isspace(source[s])) + target[t++] = source[s]; + while (source[s++] != '\0'); + return t - 1; +} + +extern "C" int SME_DLL GetNLINES() +{ + return NLINES; +} + +extern "C" short SME_DLL GetNRHOX() +{ + return NRHOX; +} + +extern "C" char *SME_DLL GetSPNAME() +{ + return spname; +} + +extern "C" char const *SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ +{ + sprintf(result, "SME Library version: %s, %s", VERSION, PLATFORM); + return result; +} + +extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Return SME library version */ +{ + sprintf(result, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); + return result; +} + +extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) +{ + sprintf(result, "%s", PATH); + return result; +} + +/* + Set SME library datafile location + If smelib was installed using make install the default location should point to the data files already +*/ +extern "C" char const *SME_DLL SetLibraryPath(int n, void *arg[]) +{ + PATHLEN = 0; + if (n == 1) + { + PATHLEN = (*(IDL_STRING *)arg[0]).slen; + strncpy(PATH, (*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN] = '\0'; + change_byte_order = 1; + change_byte_order = (*((char *)(&change_byte_order))) ? 0 : 1; /* Check if big-endian than need to change byte order */ + return &OK_response; + } + strcpy(result, "No path was specified"); + return result; +} + +extern "C" char const *SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +{ + int i; + + if (n < 2) + { + strcpy(result, "Only one argument found"); + return result; + } + if (flagWLRANGE) + { + if (fabs(WFIRST - *(double *)arg[0]) < 1.e-3 && + fabs(WLAST - *(double *)arg[1]) < 1.e-3) + return &OK_response; + } + WFIRST = *(double *)arg[0]; + WLAST = *(double *)arg[1]; + if (WFIRST >= WLAST || WFIRST <= 0.0 || WLAST <= 0.) + { + flagWLRANGE = 0; + strcpy(result, "Wrong wavelength range"); + return result; + } + else + { + flagWLRANGE = 1; + flagCONTIN = 0; + return &OK_response; + } +} + +extern "C" char const *SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +{ + if (n < 1) + { + strcpy(result, "Not enough arguments"); + return result; + } + VW_scale = *(double *)arg[0]; + VW_scale = fabs(VW_scale); + return &OK_response; +} + +extern "C" char const *SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ +{ + flagH2broad = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ +{ + flagH2broad = 0; + return &OK_response; +} + +extern "C" char const *SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +{ + short l; + int LINE, i; + IDL_STRING *a0; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + /* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); + */ + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (flagLINELIST) + { + if (spname != NULL) + FREE(spname); + if (SPINDEX != NULL) + FREE(SPINDEX); + if (ION != NULL) + FREE(ION); + if (MARK != NULL) + FREE(MARK); + if (AUTOION != NULL) + FREE(AUTOION); + if (WLCENT != NULL) + FREE(WLCENT); + if (EXCIT != NULL) + FREE(EXCIT); + if (GF != NULL) + FREE(GF); + if (GAMRAD != NULL) + FREE(GAMRAD); + if (GAMQST != NULL) + FREE(GAMQST); + if (GAMVW != NULL) + FREE(GAMVW); + if (ANSTEE != NULL) + FREE(ANSTEE); + if (IDHEL != NULL) + FREE(IDHEL); + if (ALMAX != NULL) + FREE(ALMAX); + if (Wlim_left != NULL) + FREE(Wlim_left); + if (Wlim_right != NULL) + FREE(Wlim_right); + flagLINELIST = 0; + } + + if (lineOPACITIES) + { + for (i = 0; i < NRHOX; i++) + { + if (LINEOP[i] != NULL) + FREE(LINEOP[i]); + if (AVOIGT[i] != NULL) + FREE(AVOIGT[i]); + if (VVOIGT[i] != NULL) + FREE(VVOIGT[i]); + } + lineOPACITIES = 0; + } + + NLINES = *(int *)arg[0]; + if (NLINES < 1) + { + flagLINELIST = 0; + strcpy(result, "No line list"); + return result; + } + + a3 = (double *)arg[2]; /* Setup pointers to line parameters */ + a3 += 2 * NLINES; + for (LINE = 0; LINE < NLINES - 1; LINE++) + { + if (a3[LINE] > a3[LINE + 1]) /* Check that central wavelength are monotoneously increasing */ + { + flagLINELIST = 0; + strcpy(result, "Line list is not sorted in wavelength ascending order"); + return result; + } + } + + CALLOC(spname, NLINES * 8, char); + CALLOC(SPINDEX, NLINES, int); + CALLOC(ION, NLINES, int); + CALLOC(MARK, NLINES, short); + CALLOC(AUTOION, NLINES, short); + CALLOC(WLCENT, NLINES, double); + CALLOC(EXCIT, NLINES, double); + CALLOC(GF, NLINES, double); + CALLOC(GAMRAD, NLINES, double); + CALLOC(GAMQST, NLINES, double); + CALLOC(GAMVW, NLINES, double); + CALLOC(ANSTEE, NLINES, int); + CALLOC(IDHEL, NLINES, short); + CALLOC(ALMAX, NLINES, double); + CALLOC(Wlim_left, NLINES, double); + CALLOC(Wlim_right, NLINES, double); + + if (Wlim_right == NULL) + { + if (spname != NULL) + { + FREE(spname); + } + if (SPINDEX != NULL) + FREE(SPINDEX); + if (ION != NULL) + FREE(ION); + if (MARK != NULL) + FREE(MARK); + if (AUTOION != NULL) + FREE(AUTOION); + if (WLCENT != NULL) + FREE(WLCENT); + if (EXCIT != NULL) + FREE(EXCIT); + if (GF != NULL) + FREE(GF); + if (GAMRAD != NULL) + FREE(GAMRAD); + if (GAMQST != NULL) + FREE(GAMQST); + if (GAMVW != NULL) + FREE(GAMVW); + if (ANSTEE != NULL) + FREE(ANSTEE); + if (IDHEL != NULL) + FREE(IDHEL); + if (ALMAX != NULL) + FREE(ALMAX); + if (Wlim_left != NULL) + FREE(Wlim_left); + if (Wlim_right != NULL) + FREE(Wlim_right); + flagLINELIST = 0; + strcpy(result, "Not enough memory"); + return result; + } + + a0 = (IDL_STRING *)arg[1]; /* Pointer to the list of species */ + a1 = (double *)arg[2]; /* Setup pointers to line parameters */ + a2 = a1 + NLINES; + a3 = a2 + NLINES; + a4 = a3 + NLINES; + a5 = a4 + NLINES; + a6 = a5 + NLINES; + a7 = a6 + NLINES; + a8 = a7 + NLINES; + + VW_scale = 1; + for (LINE = 0; LINE < NLINES; LINE++) + { + /* spname will be passed to FORTRAN, so no trailing zero's, fixed length + padded with spaces instead */ + memcpy(spname + 8 * LINE, a0[LINE].s, a0[LINE].slen); + if (a0[LINE].slen < 8) + for (l = a0[LINE].slen; l < 8; l++) + spname[8 * LINE + l] = ' '; + // ION[LINE] =(int)a2[LINE]; /* Ionization */ + for (l = 0; l < a0[LINE].slen; l++) + if (*(a0[LINE].s + l) == ' ') + break; + ION[LINE] = (l == a0[LINE].slen) ? 1 : atoi(a0[LINE].s + l + 1); + WLCENT[LINE] = a3[LINE]; /* Central wavelength */ + EXCIT[LINE] = a4[LINE]; /* Excitation */ + GFLOG = a5[LINE]; /* Oscillator strength */ + GAMRAD[LINE] = a6[LINE]; /* Radiative damping */ + GAMQST[LINE] = a7[LINE]; /* Stark damping */ + GAMVW[LINE] = a8[LINE]; /* Van der Waals damping */ + MARK[LINE] = -1; /* Initialize line flag */ + Wlim_left[LINE] = WLCENT[LINE] - 150.; /* Initialize line contribution limits */ + Wlim_right[LINE] = WLCENT[LINE] + 150.; + + if (EXCIT[LINE] > 100.) + EXCIT[LINE] = EXCIT[LINE] / 8065.544; + if (GAMRAD[LINE] < 20. && GAMRAD[LINE] > 0.) + GAMRAD[LINE] = pow10(GAMRAD[LINE]); + GRLG10 = 0.; + if (GAMRAD[LINE] > 0.) + GRLG10 = log10(GAMRAD[LINE]); + if (strncmp(spname + 8 * LINE, "H 1", 3)) /* Non-Hydrogen line */ + { + if (GAMQST[LINE] < 0.) + GAMQST[LINE] = pow10(GAMQST[LINE]); + GSLG10 = 0.; + if (GAMQST[LINE] > 0.) + GSLG10 = log10(GAMQST[LINE]); + if (GAMVW[LINE] < 0.) + { + GAMVW[LINE] = pow10(GAMVW[LINE]); + GWLG10 = 0.; + if (GAMVW[LINE] > 0.) + GWLG10 = log10(GAMVW[LINE]); + ANSTEE[LINE] = 0; + } + else if (GAMVW[LINE] > 10.) + { + GWLG10 = 0.; + ANSTEE[LINE] = 1; + } + else + { + // GAMVW between 0 and 10 + ANSTEE[LINE] = 0; + } + } + else /* For hydrogen lines GAMQST & GAMVW have special meaning */ + { + int nLO, nUP; + nLO = GSLG10 = GAMQST[LINE]; + nUP = GWLG10 = GAMVW[LINE]; + if (nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. + { + printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", + WLCENT[LINE]); + printf("n_lower=%d, n_upper=%d\n", nLO, nUP); + MARK[LINE] = 2; + } + } + + GF[LINE] = pow10(GFLOG); + } + flagLINELIST = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ +{ + int LINE, Nlines; + double *a1; + /* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list"); + return result; + } + Nlines = *(int *)arg[0]; + if (NLINES < 1) + { + flagLINELIST = 0; + strcpy(result, "No line list"); + return result; + } + a1 = (double *)arg[1]; + + for (LINE = 0; LINE < min(Nlines, NLINES); LINE++) + { + a1[6 * LINE] = WLCENT[LINE]; + a1[6 * LINE + 1] = GF[LINE]; + a1[6 * LINE + 2] = EXCIT[LINE]; + a1[6 * LINE + 3] = (GAMRAD[LINE] > 0.) ? log10(GAMRAD[LINE]) : 0.; /* Radiative damping */ + if (strncmp(spname + 8 * LINE, "H ", 2)) /* Non-Hydrogen line */ + { + a1[6 * LINE + 4] = (GAMQST[LINE] > 0.) ? log10(GAMQST[LINE]) : 0.; /* Stark damping */ + a1[6 * LINE + 5] = (GAMVW[LINE] > 0. && + GAMVW[LINE] < 5.) + ? log10(GAMVW[LINE]) + : GAMVW[LINE]; /* Van der Waals damping */ + } + else /* Hydrogen line */ + { + a1[6 * LINE + 4] = GAMQST[LINE]; /* Stark damping */ + a1[6 * LINE + 5] = GAMVW[LINE]; /* Van der Waals damping */ + } + } + return &OK_response; +} + +extern "C" char const *SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ +{ + static char ERRMES[60]; + char tmpname[8]; + short LINE, NUPDTE, *INDEX; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + IDL_STRING *a0; + /* + NUPDTE - NUMBERS OF SPECTRAL LINES; + INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; + For each line: + ION - IONIZATION STAGE (1 - neutral) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6). +*/ + + if (n < 4) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "Line list was not set. Cannot update."); + return result; + } + NUPDTE = *(short *)arg[0]; + if (NUPDTE < 1) + return &OK_response; + + a0 = (IDL_STRING *)arg[1]; /* Setup pointers for species */ + a1 = (double *)arg[2]; /* Setup pointers to line parameters */ + a2 = a1 + NUPDTE; + a3 = a2 + NUPDTE; + a4 = a3 + NUPDTE; + a5 = a4 + NUPDTE; + a6 = a5 + NUPDTE; + a7 = a6 + NUPDTE; + a8 = a7 + NUPDTE; + INDEX = (short *)arg[3]; + for (LINE = 0; LINE < NUPDTE; LINE++) + { + double WW, EXC; + short i, l; + + i = INDEX[LINE]; + if (i < 0 || i >= NLINES) + { + strcpy(result, "Replacement index is out of range"); + return result; + } + + /* spname will be passed to FORTRAN, so no trailing + zero's, fixed length padded with spaces instead */ + + memcpy(tmpname, a0[LINE].s, a0[LINE].slen); + if (a0[LINE].slen < 8) + for (l = a0[LINE].slen; l < 8; l++) + tmpname[l] = ' '; + WW = a3[LINE]; /* Wavelength */ + EXC = a4[LINE]; + if (EXC > 100.) + EXC /= 8065.544; /* Excitation */ + + /* Make sure we are talking about the same line. + Check species name and excitation potential */ + + if (strncmp(spname + 8 * i, tmpname, 8) || fabs(EXC - EXCIT[i]) > 0.005) + { + sprintf(ERRMES, "Attempt to replace line %d with another line", i); + printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); + printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname + 8 * i, EXCIT[i], + log10(GF[i])); + return ERRMES; + } + + WLCENT[i] = WW; + GFLOG = a5[LINE]; + GAMRAD[i] = a6[LINE]; + GAMQST[i] = a7[LINE]; + GAMVW[i] = a8[LINE]; + if (GAMRAD[i] < 20. && GAMRAD[i] > 0.) + GAMRAD[i] = pow10(GAMRAD[i]); + GRLG10 = 0.; + if (GAMRAD[i] > 0.) + GRLG10 = log10(GAMRAD[i]); + if (strncmp(spname + 8 * i, "H ", 2)) /* Non-Hydrogen line */ + { + if (GAMQST[i] < 0.) + GAMQST[i] = pow10(GAMQST[i]); + GSLG10 = 0.; + if (GAMQST[i] > 0.) + GSLG10 = log10(GAMQST[i]); + if (GAMVW[i] < 0.) + GAMVW[i] = pow10(GAMVW[i]); + GWLG10 = 0.; + if (GAMVW[i] > 0.) + GWLG10 = log10(GAMVW[i]); + } + else /* For hydrogen lines this parameters have special meaning */ + { + GSLG10 = GAMQST[i]; + GWLG10 = GAMVW[i]; + } + GF[i] = pow10(GFLOG); + MARK[i] = -1; /* Mark line for is unknown in terms of opacity contribution */ + Wlim_left[i] = max(WLCENT[i] - 1000., 0.); /* Initialize line contribution limits */ + Wlim_right[i] = min(WLCENT[i] + 1000., 20000000.); + } + return &OK_response; +} + +extern "C" char const *SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ +{ + int IM, im, i, arg_offset; + short *ifop, l; + char motype[5]; + IDL_STRING *s; + double TAU, DTAU1, DTAU2; + double *a1, *a2, *a3, *a4, *a5, *a6, *a7; + int L; + + if (n < 12) + { + strcpy(result, "Not enough arguments"); + return result; + } + + // Free invalidated arrays + if (lineOPACITIES) + { + for (L = 0; L < NRHOX; L++) + { + FREE(LINEOP[L]); + FREE(AVOIGT[L]); + FREE(VVOIGT[L]); + } + } + + flagMODEL = 0; + flagCONTIN = 0; + lineOPACITIES = 0; + + NRHOX = *(short *)arg[0]; + if (NRHOX > MOSIZE) + { + sprintf(result, "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); + return result; + } + + TEFF = *(double *)arg[1]; + GRAV = *(double *)arg[2]; + WLSTD = *(double *)arg[3]; + + s = (IDL_STRING *)arg[4]; + l = min(4, s->slen); + strncpy(motype, s->s, l); + motype[l] = 0; + for (i = 0; i < strlen(motype); i++) + motype[i] = toupper(motype[i]); + + // Adding provision for spherical models + if (!strncmp(motype, "TAU", 3)) + { + MOTYPE = 0; + arg_offset = 0; + RADIUS = -1.; + } + else if (!strncmp(motype, "RHOX", 4)) + { + MOTYPE = 1; + arg_offset = 0; + RADIUS = -1.; + } + else if (!strncmp(motype, "SPH", 3)) + { + MOTYPE = 3; + arg_offset = 1; + RADIUS = *(double *)arg[5]; + } + else + { + printf("ERROR: MOTYPE not recognized, got: %s", motype); + } + + ifop = (short *)arg[5 + arg_offset]; + for (i = 0; i < 20; i++) + IFOP[i] = ifop[i]; + + // Allocate space for the line opacities and Voigt parameters + if (!lineOPACITIES) + { + for (L = 0; L < NRHOX; L++) + { + CALLOC(LINEOP[L], NLINES, double); + CALLOC(AVOIGT[L], NLINES, double); + CALLOC(VVOIGT[L], NLINES, double); + } + lineOPACITIES = 1; + } + + a1 = (double *)arg[6 + arg_offset]; + a2 = (double *)arg[7 + arg_offset]; + a3 = (double *)arg[8 + arg_offset]; + a4 = (double *)arg[9 + arg_offset]; + a5 = (double *)arg[10 + arg_offset]; + a6 = (double *)arg[11 + arg_offset]; + if (MOTYPE == 3) + a7 = (double *)arg[12 + arg_offset]; + + for (IM = im = 0; IM < NRHOX; im++, IM++) /* Copy model on the original grid */ + { /* Intermediate points are found */ + RHOX[IM] = a1[im]; /* by iterpolation */ + T[IM] = a2[im]; + XNE[IM] = a3[im]; + XNA[IM] = a4[im]; + RHO[IM] = a5[im]; + VTURB[IM] = a6[im]; + if (MOTYPE == 3) + RAD_ATMO[IM] = a7[im]; + } + + for (IM = 0; IM < NRHOX; IM++) + { + TKEV[IM] = 8.6171e-5 * T[IM]; // Temperature in eV + TK[IM] = 1.38054e-16 * T[IM]; // Temperature times Boltzmann factor kT + // NP changed the value of the Planck constant from 6.6256e-27 in the line below 22-Jan-2018 + HKT[IM] = 6.6261e-27 / TK[IM]; // Plank constant divided by kT h/kT (h is in erg*s) + TLOG[IM] = log(T[IM]); + } + flagMODEL = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL InputDepartureCoefficients(int n, void *arg[]) +{ + /* Reads in NLTE b's for one transition at a time. The calling sequence + requires a pointer to a double array of the size 2*NRHOX and an integer + with the transition number. The logic of handling NLTE is the following: + + 1) The first call is detected using a global static flag initNBLTE. + At this moment we set the "default" departure coefficients LTE_b to 1, + allocate the the vector of pointer the size of the line list and set them + all to default and allocate the vector of flags flagNLTE all set to 0 (false) + 2) The initialization flag (initNLTE) is set to true + 3) The BNLTE_low and BNLTE_upp corresponding to the specified line are allocated + NRHOX memory and the input array is copied there. The corresponding flagNLTE + is set to 1 (true) + 4) Subsequent calls to the routine may allocate memory to other pointers or reset + already existing once. In this case memory is reallocated to avoid leaks if + NRHOX changes + 5) There no need to reset NLTE system in a given run, only in the end of calculations + */ + int im, line; + double *b; + + if (n < 2) // We assume that the caller will provide 2*NRHOX element array, so + // be careful on the IDL side. The other argument is the line number. + { + strcpy(result, "No arguments found"); + return result; + } + if (!flagMODEL) + { + strcpy(result, "Model atmosphere must be set before departure coefficients"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "Line list must be set before departure coefficients"); + return result; + } + + if (!initNLTE) // Initialize the departure arrays for the first time + { + for (im = 0; im < MOSIZE; im++) + LTE_b[im] = 1.; // Initialize the default LTE b's + + CALLOC(BNLTE_low, NLINES, double *); + CALLOC(BNLTE_upp, NLINES, double *); + CALLOC(flagNLTE, NLINES, short); + for (line = 0; line < NLINES; line++) // Set all lines to LTE first + { + BNLTE_low[line] = LTE_b; + BNLTE_upp[line] = LTE_b; + flagNLTE[line] = 0; + } + allocated_NLTE_lines = NLINES; + initNLTE = 1; + } // End of initialization + + b = (double *)arg[0]; + line = *(int *)arg[1]; + + if (line < 0 || line >= allocated_NLTE_lines) + { + strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + return result; + } + + if (flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); + } + + CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays + CALLOC(BNLTE_upp[line], NRHOX, double); + + for (im = 0; im < NRHOX; im++) // Copy departure coefficients + { + BNLTE_low[line][im] = *b++; + BNLTE_upp[line][im] = *b++; + } + flagNLTE[line] = 1; + + return &OK_response; +} + +extern "C" char const *SME_DLL GetDepartureCoefficients(int n, void *arg[]) /* Get NLTE b's for specific line */ +{ + int im; + int nrhox, line; + double *b; + + if (n < 3) // Check if arguments are present + { + strcpy(result, "Requires an array pointer, its length and line number"); + return result; + } + + if (!initNLTE) + { + strcpy(result, "NLTE mode was not initialized. No departure coefficients available."); + return result; + } + + line = *(int *)arg[2]; + if (line < 0 || line >= NLINES) + { + strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + return result; + } + + b = (double *)arg[0]; + nrhox = *(int *)arg[1]; + + if (flagNLTE[line]) + { + for (im = 0; im < min(nrhox, NRHOX); im++) + { + *b++ = BNLTE_low[line][im]; + *b++ = BNLTE_upp[line][im]; + } + } + else + { + for (im = 0; im < min(nrhox, NRHOX); im++) + { + *b++ = 1.e0; + *b++ = 1.e0; + } + } + + return &OK_response; +} + +extern "C" char const *SME_DLL GetNLTEflags(int n, void *arg[]) /* Get NLTE flag for every line */ +{ + int nlines, line; + short *b; + + if (n < 2) // Check if arguments are present + { + strcpy(result, "GetNLTELines: Requires an array pointer and its length"); + return result; + } + + b = (short *)arg[0]; + nlines = *(int *)arg[1]; + + if (!initNLTE) + { + for (line = 0; line < min(nlines, NLINES); line++) + { + b[line] = 0; + } + return &OK_response; + ; + } + + for (line = 0; line < min(nlines, NLINES); line++) + { + b[line] = flagNLTE[line]; + } + + return &OK_response; +} + +extern "C" char const *SME_DLL ResetDepartureCoefficients(int n, void *arg[]) /* Reset LTE */ +{ + int line; + + if (!initNLTE) + return &OK_response; + + for (line = 0; line < allocated_NLTE_lines; line++) + { + if (flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); + } + } + FREE(flagNLTE); + FREE(BNLTE_low); + FREE(BNLTE_upp); + allocated_NLTE_lines = 0; + initNLTE = 0; + + return &OK_response; +} + +extern "C" char const *SME_DLL InputAbund(int n, void *arg[]) /* Read in abundances */ +{ + int i; + double *a; + + if (n < 1) + { + strcpy(result, "Not enough arguments"); + return result; + } + a = (double *)arg[0]; + for (i = 1; i < MAX_ELEM; i++) + { + ABUND[i] = (a[i - 1] >= 0.) ? a[i - 1] : pow10(a[i - 1]); + } + flagABUND = 1; + flagCONTIN = 0; + return &OK_response; +} + +extern "C" char const *SME_DLL Opacity(int n, void *arg[]) /* Calculate opacities */ +{ + short i, nrhox; + double *a1, *a2, *a3; + + if (n > 0) + { + if ((MOTYPE != 0 && n < 3) || + (MOTYPE == 0 && n < 4)) + { + strcpy(result, "Opacity: Not enough arguments"); + return result; + } + } + if (!flagMODEL) + { + strcpy(result, "Model atmosphere not set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "Wavelength interval was not specified"); + return result; + } + if (!flagABUND) + { + strcpy(result, "Abundances were not set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + flagCONTIN = 0; + + // Continuous opacity at the red edge + + CONTOP(WLAST, COPRED); + + if (MOTYPE == 0) + CONTOP(WLSTD, COPSTD); // Compute special opacity vector + + // Continuous opacity at the blue edge + + CONTOP(WFIRST, COPBLU); + + if (n >= 3) + { + i = *(short *)arg[0]; /* Length of IDL arrays */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[1]; + a2 = (double *)arg[2]; + if (MOTYPE == 0) + a3 = (double *)arg[3]; + for (i = 0; i < nrhox; i++) + { + a1[i] = COPBLU[i]; + a2[i] = COPRED[i]; + if (n >= 4 && MOTYPE == 0) + a3[i] = COPSTD[i]; + } + } + + flagCONTIN = 1; + return &OK_response; +} + +void CONTOP(double WLCONT, double *opacity) +{ + /* This subroutine computes the continuous opacity vector for one + or two wavelengths. + + AUTHOR: N.Piskunov + + LAST UPDATE: January 12, 1992 + + IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale + == 0 - Depth parameter is TAUSTD + + WLCONT - continuum wavelength + opacity - depth array of continuous opacity +*/ + double FREQ15; + int j; + + FREQ = 2.997925e18 / WLCONT; + FREQLG = log(FREQ); + for (j = 0; j < NRHOX; j++) + { + EHVKT[j] = exp(-FREQ * HKT[j]); + FREQ15 = FREQ * 1.e-15; + STIM[j] = 1. - EHVKT[j]; + BNU[j] = 1.47439e-2 * FREQ15 * FREQ15 * FREQ15 * EHVKT[j] / STIM[j]; + } + ALAM(opacity); +} + +void ALAM(double *opacity) +{ + /* THIS SUBROUTINE COMPUTES CONTINUOUS OPACITY USING + KURUCZ's ATLAS-9 SUBROUTINES. + */ + int J; + + /* CLEAR OPACITY ACCUMULATORS */ + + for (J = 0; J < NRHOX; J++) + { + AHYD[J] = 0; + AH2P[J] = 0; + AHMIN[J] = 0; + SIGH[J] = 0; + AHE1[J] = 0; + AHE2[J] = 0; + AHEMIN[J] = 0; + SIGHE[J] = 0; + ACOOL[J] = 0; + ALUKE[J] = 0; + AHOT[J] = 0; + SIGEL[J] = 0; + SIGH2[J] = 0; + } + + if (IFOP[0] == 1) + HOP(AHYD, IXH1, IXH2); + if (IFOP[1] == 1) + H2PLOP(AH2P, IXH1, IXH2); + if (IFOP[2] == 1) + HMINOP(AHMIN, IXH1, IXHMIN); + if (IFOP[3] == 1) + HRAYOP(SIGH, IXH1); + if (IFOP[4] == 1) + HE1OP_new(AHE1, IXHE1, IXHE2); + if (IFOP[5] == 1) + HE2OP(AHE2, IXHE2, IXHE3); + if (IFOP[6] == 1) + HEMIOP(AHEMIN, IXHE1); + if (IFOP[7] == 1) + HERAOP(SIGHE, IXHE1); + if (IFOP[8] == 1) + COOLOP(ACOOL); + if (IFOP[9] == 1) + LUKEOP(ALUKE); + if (IFOP[10] == 1) + HOTOP(AHOT); + if (IFOP[11] == 1) + ELECOP(SIGEL); + if (IFOP[12] == 1) + H2RAOP(SIGH2, IXH2mol); + + /* CALCULATE THE TOTAL CONTINUOUS OPACITY */ + + for (J = 0; J < NRHOX; J++) + { + opacity[J] = AHYD[J] + AH2P[J] + AHMIN[J] + SIGH[J] + AHE1[J] + AHE2[J] + + AHEMIN[J] + SIGHE[J] + ACOOL[J] + ALUKE[J] + AHOT[J] + SIGEL[J] + + SIGH2[J]; + } + return; +} + +double SEATON(double FREQ0, double XSECT, double POWER, double A) +{ + return XSECT * (A + (1. - A) * (FREQ0 / FREQ)) * + pow(sqrt(FREQ0 / FREQ), floor(2. * POWER + 0.01)); +} + +double COULBF1S(double FREQ, double Z) +{ + static int kw = 72, mion = 1006; + static double GAUNT1S[151] = + { + 0.7973, 0.8094, 0.8212, 0.8328, 0.8439, 0.8548, 0.8653, 0.8754, 0.8852, + 0.8946, 0.9035, 0.9120, 0.9201, 0.9278, 0.9351, 0.9420, 0.9484, 0.9544, + 0.9601, 0.9653, 0.9702, 0.9745, 0.9785, 0.9820, 0.9852, 0.9879, 0.9903, + 0.9922, 0.9938, 0.9949, 0.9957, 0.9960, 0.9960, 0.9957, 0.9949, 0.9938, + 0.9923, 0.9905, 0.9884, 0.9859, 0.9832, 0.9801, 0.9767, 0.9730, 0.9688, + 0.9645, 0.9598, 0.9550, 0.9499, 0.9445, 0.9389, 0.9330, 0.9269, 0.9206, + 0.9140, 0.9071, 0.9001, 0.8930, 0.8856, 0.8781, 0.8705, 0.8627, 0.8546, + 0.8464, 0.8381, 0.8298, 0.8213, 0.8128, 0.8042, 0.7954, 0.7866, 0.7777, + 0.7685, 0.7593, 0.7502, 0.7410, 0.7318, 0.7226, 0.7134, 0.7042, 0.6951, + 0.6859, 0.6767, 0.6675, 0.6584, 0.6492, 0.6401, 0.6310, 0.6219, 0.6129, + 0.6039, 0.5948, 0.5859, 0.5769, 0.5680, 0.5590, 0.5502, 0.5413, 0.5324, + 0.5236, 0.5148, 0.5063, 0.4979, 0.4896, 0.4814, 0.4733, 0.4652, 0.4572, + 0.4493, 0.4415, 0.4337, 0.4261, 0.4185, 0.4110, 0.4035, 0.3962, 0.3889, + 0.3818, 0.3749, 0.3680, 0.3611, 0.3544, 0.3478, 0.3413, 0.3348, 0.3285, + 0.3222, 0.3160, 0.3099, 0.3039, 0.2980, 0.2923, 0.2866, 0.2810, 0.2755, + 0.2701, 0.2648, 0.2595, 0.2544, 0.2493, 0.2443, 0.2394, 0.2345, 0.2298, + 0.2251, 0.2205, 0.2160, 0.2115, 0.2072, 0.2029, 0.1987}; + double coulbf1s, elog; + int I; + + coulbf1s = 0.; + if (FREQ / (Z * Z) < 3.28805e15) + return 0.; + elog = log10(FREQ / (Z * Z) / 3.28805e15); + I = (int)(elog / 0.02); + I = max(min(I, 149), 0); + coulbf1s = GAUNT1S[I] + (GAUNT1S[I + 1] - GAUNT1S[I]) / 0.02 * (elog - I * 0.02); + return coulbf1s; +} + +void LINTER(double XOLD[], double YOLD[], int NOLD, + double XNEW[], double YNEW[], int NNEW) +{ // Assuning sorted in XOLD ind XNEW ascending order + int IOLD, INEW; + + IOLD = 1; + for (INEW = 0; INEW < NNEW; INEW++) + { + while (XNEW[INEW] >= XOLD[IOLD]) + { + if (IOLD == NOLD - 1) + break; + IOLD++; + } + YNEW[INEW] = YOLD[IOLD - 1] + (YOLD[IOLD] - YOLD[IOLD - 1]) / + (XOLD[IOLD] - XOLD[IOLD - 1]) * + (XNEW[INEW] - XOLD[IOLD - 1]); + } + return; +} + +int MAP1(double XOLD[], double FOLD[], int NOLD, + double XNEW[], double FNEW[], int NNEW) +{ + int L, L1, L2, LL, K; + double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; + + L = 1; + LL = -1; + CFOR = BFOR = AFOR = 0.; + for (K = 0; K < NNEW; K++) + { + while (L < NOLD) + { + if (XNEW[K] < XOLD[L]) + break; + L++; + } + if (L == LL) + { + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + if (L == NOLD) + { + L = min(NOLD - 1, L); + C = 0.; + B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); + A = FOLD[L] - XOLD[L] * B; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + if (L > 2) + { + L1 = L - 1; + if (L <= LL + 1 && (L != 2 || L != 3)) + { + CBAC = CFOR; + BBAC = BFOR; + ABAC = AFOR; + } + else + { + L2 = L - 2; + D = (FOLD[L1] - FOLD[L2]) / (XOLD[L1] - XOLD[L2]); + CBAC = FOLD[L] / ((XOLD[L] - XOLD[L1]) * (XOLD[L] - XOLD[L2])) + + (FOLD[L2] / (XOLD[L] - XOLD[L2]) - FOLD[L1] / (XOLD[L] - XOLD[L1])) / + (XOLD[L1] - XOLD[L2]); + BBAC = D - (XOLD[L1] + XOLD[L2]) * CBAC; + ABAC = FOLD[L2] - XOLD[L2] * D + XOLD[L1] * XOLD[L2] * CBAC; + } + if (L == NOLD) + { + C = CBAC; + B = BBAC; + A = ABAC; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + D = (FOLD[L] - FOLD[L1]) / (XOLD[L] - XOLD[L1]); + CFOR = FOLD[L + 1] / ((XOLD[L + 1] - XOLD[L]) * (XOLD[L + 1] - XOLD[L1])) + + (FOLD[L1] / (XOLD[L + 1] - XOLD[L1]) - FOLD[L] / (XOLD[L + 1] - XOLD[L])) / + (XOLD[L] - XOLD[L1]); + BFOR = D - (XOLD[L] + XOLD[L1]) * CFOR; + AFOR = FOLD[L1] - XOLD[L1] * D + XOLD[L] * XOLD[L1] * CFOR; + WT = 0.; + if (fabs(CFOR) != 0.) + WT = fabs(CFOR) / (fabs(CFOR) + fabs(CBAC)); + A = AFOR + WT * (ABAC - AFOR); + B = BFOR + WT * (BBAC - BFOR); + C = CFOR + WT * (CBAC - CFOR); + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + } + else + { + L = min(NOLD - 1, L); + C = 0.; + B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); + A = FOLD[L] - XOLD[L] * B; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + } + } + return LL - 1; +} + +double XKARZAS(double FREQ, double ZEFF2, int N, int L) +{ + // Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. + static float XN[15][29] = + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 + -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, + -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, + -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, + -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, + -16.879127, -16.869826, -16.863085, -16.857754}, + {-32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 + -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, + -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, + -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, + -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, + -16.714935, -16.693926, -16.678663, -16.666369}, + {-33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 + -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, + -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, + -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, + -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, + -16.619216, -16.582315, -16.555295, -16.533276}, + {-33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 + -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, + -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, + -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, + -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, + -16.563827, -16.507488, -16.465627, -16.431184}, + {-34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 + -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, + -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, + -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, + -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, + -16.536084, -16.457331, -16.397931, -16.348398}, + {-34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 + -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, + -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, + -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, + -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, + -16.528798, -16.425342, -16.345983, -16.278790}, + {-34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 + -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, + -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, + -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, + -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, + -16.537235, -16.407454, -16.306014, -16.218699}, + {-35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 + -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, + -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, + -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, + -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, + -16.558183, -16.401026, -16.275647, -16.165911}, + {-35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 + -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, + -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, + -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, + -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, + -16.588554, -16.403642, -16.253350, -16.118795}, + {-35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 + -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, + -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, + -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, + -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, + -16.625647, -16.412652, -16.237373, -16.076228}, + {-35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 + -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, + -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, + -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, + -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, + -16.669643, -16.429381, -16.227310, -16.037494}, + {-35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 + -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, + -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, + -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, + -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, + -16.719020, -16.451969, -16.222218, -16.001878}, + {-36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 + -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, + -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, + -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, + -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, + -16.772813, -16.479089, -16.221551, -15.968930}, + {-36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 + -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, + -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, + -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, + -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, + -16.827663, -16.509932, -16.224591, -15.938340}}; + static float FREQN[15][29] = { + {19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 + 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, + 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, + 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, + 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, + 15.518864, 15.518023, 15.517421, 15.516939}, + {19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 + 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, + 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, + 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, + 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, + 14.922531, 14.919200, 14.916804, 14.914879}, + {19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 + 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, + 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, + 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, + 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, + 14.579728, 14.572359, 14.567017, 14.562696}, + {19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 + 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, + 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, + 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, + 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, + 14.342650, 14.329852, 14.320471, 14.312819}, + {19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 + 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, + 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, + 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, + 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, + 14.164752, 14.145327, 14.130897, 14.118999}, + {19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 + 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, + 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, + 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, + 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, + 14.025088, 13.998063, 13.977668, 13.960636}, + {19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 + 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, + 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, + 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, + 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, + 13.912303, 13.876929, 13.849764, 13.826742}, + {19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 + 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, + 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, + 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, + 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, + 13.819464, 13.775217, 13.740590, 13.710759}, + {19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 + 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, + 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, + 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, + 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, + 13.741981, 13.688539, 13.645876, 13.608454}, + {19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 + 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, + 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, + 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, + 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, + 13.676626, 13.613849, 13.562692, 13.516939}, + {19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 + 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, + 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, + 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, + 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, + 13.621032, 13.548931, 13.488931, 13.434153}, + {19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 + 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, + 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, + 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, + 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, + 13.573403, 13.492115, 13.423028, 13.358576}, + {19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 + 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, + 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, + 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, + 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, + 13.532347, 13.442104, 13.363780, 13.289052}, + {19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 + 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, + 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, + 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, + 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, + 13.496762, 13.397869, 13.310243, 13.224682}, + {19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 + 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, + 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, + 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, + 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, + 13.465764, 13.358576, 13.261657, 13.164756}}; + static float XL[6][6][29] = { + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s + -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, + -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, + -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, + -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, + -16.845632, -16.838714, -16.833696, -16.829681}, + {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s + -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, + -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, + -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, + -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, + -16.633129, -16.617776, -16.606984, -16.598091}, + {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s + -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, + -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, + -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, + -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, + -16.488746, -16.462241, -16.443053, -16.427763}, + {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s + -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, + -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, + -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, + -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, + -16.386117, -16.345903, -16.316173, -16.291778}, + {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s + -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, + -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, + -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, + -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, + -16.312694, -16.256489, -16.214113, -16.178612}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p + -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, + -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, + -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, + -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, + -16.890892, -16.880696, -16.873357, -16.867478}, + {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p + -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, + -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, + -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, + -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, + -16.625318, -16.607492, -16.594210, -16.583614}, + {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p + -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, + -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, + -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, + -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, + -16.471169, -16.442151, -16.420831, -16.403759}, + {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p + -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, + -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, + -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, + -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, + -16.367024, -16.324502, -16.292865, -16.266917}, + {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p + -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, + -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, + -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, + -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, + -16.294606, -16.235710, -16.191866, -16.154983}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d + -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, + -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, + -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, + -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, + -16.800539, -16.775144, -16.756765, -16.741919}, + {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d + -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, + -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, + -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, + -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, + -16.529588, -16.493472, -16.467238, -16.445815}, + {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d + -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, + -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, + -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, + -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, + -16.387033, -16.337715, -16.301341, -16.271391}, + {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d + -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, + -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, + -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, + -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, + -16.298269, -16.232977, -16.184230, -16.143922}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f + -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, + -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, + -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, + -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, + -16.832288, -16.783370, -16.747717, -16.718672}, + {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f + -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, + -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, + -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, + -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, + -16.531879, -16.469784, -16.423961, -16.386588}, + {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f + -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, + -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, + -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, + -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, + -16.380139, -16.302886, -16.245236, -16.197380}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g + -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, + -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, + -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, + -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, + -16.946562, -16.865194, -16.805098, -16.755865}, + {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g + -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, + -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, + -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, + -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, + -16.610369, -16.513883, -16.442010, -16.382570}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h + -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, + -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, + -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, + -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, + -17.124901, -17.001376, -16.909196, -16.832806}}}; + static float EKARZAS[29] = {10000., 4444., 2500., 1111., 400., 204.1, 100., 44.44, + 25., 16., 11.11, 6.25, 4., 2.778, 2.041, 1.562, 1.235, 1., 0.6944, 0.4444, + 0.25, 0.1111, 0.04, 0.02041, 0.01, 0.004444, 0.0025, 0.001111, 0.}; + double FREQLG, X, FREQN15[29]; + int I; + + FREQLG = log10(FREQ / ZEFF2); + if (N <= 15) + { + if (L >= N || N > 6) + { + if (FREQLG < FREQN[N - 1][28]) + return 0.; + for (I = 2; I < 30; I++) + { + if (FREQLG > FREQN[N - 1][I - 1]) + break; + } + X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * + (XN[N - 1][I - 2] - XN[N - 1][I - 1]) + + XN[N - 1][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; + } + if (FREQLG < FREQN[N - 1][28]) + return 0.; + + for (I = 2; I < 30; I++) + { + if (FREQLG > FREQN[N - 1][I - 1]) + break; + } + X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * + (XL[L][N - 1][I - 2] - XL[L][N - 1][I - 1]) + + XL[L][N - 1][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; + } + + FREQN15[28] = log10(109677.576 * 2.99792458e10 / (N * N)); + if (FREQLG < FREQN15[28]) + return 0.; + for (I = 2; I < 29; I++) + { + FREQN15[I - 1] = log10((EKARZAS[I - 1] + 1. / (N * N)) * 109677.576 * 2.99792458e10); + if (FREQLG > FREQN15[I - 1]) + break; + } + + X = (FREQLG - FREQN15[I - 1]) / (FREQN15[I - 2] - FREQN15[I - 1]) * + (XN[14][I - 2] - XN[14][I - 1]) + + XN[14][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; +} + +double COULX(int N, double freq, double Z) +{ + static double A[6] = {0.9916, 1.105, 1.101, 1.101, 1.102, 1.0986}, + B[6] = {2.719e3, -2.375e4, -9.863e3, -5.765e3, -3.909e3, -2.704e3}, + C[6] = {-2.268e10, 4.077e8, 1.035e8, 4.593e7, 2.371e7, 1.229e7}; + double CLX, FREQ1; + int n; + + n = (N + 1) * (N + 1); + if (freq < Z * Z * 3.28805e15 / n) + return 0.; + + FREQ1 = freq * 1.e-10; + CLX = 0.2815 / FREQ1 / FREQ1 / FREQ1 / n / n / (N + 1) * Z * Z * Z * Z; + if (N >= 6) + return CLX; + if (N == 0) + { + CLX *= COULBF1S(FREQ, Z); + return CLX; + } + CLX *= (A[N] + (B[N] + C[N] * (Z * Z / FREQ1)) * (Z * Z / FREQ1)); + return CLX; +} + +double COULFF(int J, int NZ) +{ + static double Z4LOG[6] = {0., 1.20412, 1.90849, 2.40824, 2.79588, 3.11261}, + A[12][11] = { + {5.53, 5.49, 5.46, 5.43, 5.40, 5.25, 5.00, 4.69, 4.48, 4.16, 3.85}, + {4.91, 4.87, 4.84, 4.80, 4.77, 4.63, 4.40, 4.13, 3.87, 3.52, 3.27}, + {4.29, 4.25, 4.22, 4.18, 4.15, 4.02, 3.80, 3.57, 3.27, 2.98, 2.70}, + {3.64, 3.61, 3.59, 3.56, 3.54, 3.41, 3.22, 2.97, 2.70, 2.45, 2.20}, + {3.00, 2.98, 2.97, 2.95, 2.94, 2.81, 2.65, 2.44, 2.21, 2.01, 1.81}, + {2.41, 2.41, 2.41, 2.41, 2.41, 2.32, 2.19, 2.02, 1.84, 1.67, 1.50}, + {1.87, 1.89, 1.91, 1.93, 1.95, 1.90, 1.80, 1.68, 1.52, 1.41, 1.30}, + {1.33, 1.39, 1.44, 1.49, 1.55, 1.56, 1.51, 1.42, 1.33, 1.25, 1.17}, + {0.90, 0.95, 1.00, 1.08, 1.17, 1.30, 1.32, 1.30, 1.20, 1.15, 1.11}, + {0.55, 0.58, 0.62, 0.70, 0.85, 1.01, 1.15, 1.18, 1.15, 1.11, 1.08}, + {0.33, 0.36, 0.39, 0.46, 0.59, 0.76, 0.97, 1.09, 1.13, 1.10, 1.08}, + {0.19, 0.21, 0.24, 0.28, 0.38, 0.53, 0.76, 0.96, 1.08, 1.09, 1.09}}; + double GAMLOG, HVKTLG, P, Q, CLFF; + int IGAM, IHVKT; + + GAMLOG = 10.39638 - TLOG[J] / 1.15129 + Z4LOG[NZ - 1]; + IGAM = min((int)(GAMLOG + 7.), 10); + if (IGAM < 1) + IGAM = 1; + + HVKTLG = (FREQLG - TLOG[J]) / 1.15129 - 20.63764; + IHVKT = min((int)(HVKTLG + 9.), 11); + if (IHVKT < 1) + IHVKT = 1; + P = GAMLOG - (IGAM - 7); + Q = HVKTLG - (IHVKT - 9); + CLFF = (1. - P) * ((1. - Q) * A[IHVKT - 1][IGAM - 1] + Q * A[IHVKT][IGAM - 1]) + + P * ((1. - Q) * A[IHVKT - 1][IGAM] + Q * A[IHVKT][IGAM]); + return CLFF; +} + +void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + double CONT[8], H, CFREE, XR, EX, C, nH1; + int J, N; + + for (J = 0; J < NRHOX; J++) + { + nH1 = FRACT[J][iH1]; + for (N = 0; N < 8; N++) + BOLT[J][N] = exp(-13.595 * (1. - 1. / (N + 1) / (N + 1)) / TKEV[J]) * + 2. * (N + 1) * (N + 1) * nH1 / RHO[J]; + FREET[J] = XNE[J] * FRACT[J][iH2] / (sqrt(T[J]) * RHO[J]); + XR = nH1 / 13.595 * TKEV[J] / RHO[J]; + BOLTEX[J] = exp(-13.427 / TKEV[J]) * XR; + EXLIM[J] = exp(-13.595 / TKEV[J]) * XR; + } + for (N = 0; N < 8; N++) + CONT[N] = COULX(N, FREQ, 1.); + CFREE = 3.6919e8 / (FREQ * FREQ); + C = ((2.815e29 / FREQ) / FREQ) / FREQ; + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 4.05933e13) + EX = EXLIM[J] / EHVKT[J]; + H = (CONT[6] * BOLT[J][6] + CONT[7] * BOLT[J][7] + (EX - EXLIM[J]) * C + + COULFF(J, 1) * FREET[J] / FREQ * CFREE) * + STIM[J]; + for (N = 0; N < 6; N++) + H += CONT[N] * BOLT[J][N] * (1. - EHVKT[J]); + ahyd[J] = H; + } + return; +} + +void HRAYOP(double *sigh, int iH1) +{ + double WAVE, WW, SIG, nH1; + int J; + + WAVE = CLIGHT / min(FREQ, 2.463e15); // Wavelength in Angstroems + WW = WAVE * WAVE; + SIG = (5.799e-13 + 1.422e-6 / WW + 2.784 / (WW * WW)) / (WW * WW); + for (J = 0; J < NRHOX; J++) + sigh[J] = SIG * FRACT[J][iH1] * 2. / RHO[J]; + return; +} + +void H2PLOP(double *ah2p, int iH1, int iH2) +{ + double FR, ES, FREQ15, nH1; + int J; + + if (FREQ > 3.28805e15) + return; + FR = -3.0233e3 + (3.7797e2 + (-1.82496e1 + (3.9207e-1 - 3.1672e-3 * FREQLG) * + FREQLG) * + FREQLG) * + FREQLG; + FREQ15 = FREQ * 1.e-15; + ES = -7.342e-3 + (-2.409 + (1.028 + (-0.4230 + (0.1224 - 0.01351 * FREQ15) * + FREQ15) * + FREQ15) * + FREQ15) * + FREQ15; + for (J = 0; J < NRHOX; J++) + { + // ah2p[J]=exp(-ES/TKEV[J]+FR)*2.*FRACT[J][iH1]*FRACT[J][iH2]/RHO[J]*STIM[J]; + nH1 = FRACT[J][iH1] * 2; + ah2p[J] = exp(-ES / TKEV[J] + FR) * nH1 * FRACT[J][iH2] / RHO[J] * STIM[J]; + // printf("%d %10.5g %10.5g\n",J,ah2p[J],STIM[J]); + } + return; +} + +void HMINOP_old(double *ahmin, int iH1, int iHmin) +{ + double HMINBF, HMINFF, H, FREQ1, B, C, HMINFR, nH1; + int J; + + FREQ1 = FREQ * 1.e-10; + B = (1.3727e-15 + 4.3748 / FREQ) / FREQ1; + C = -2.5993e-7 / (FREQ1 * FREQ1); + if (FREQ <= 1.8259e14) + HMINBF = 0.; + else if (FREQ >= 2.111e14) + HMINBF = 6.801e-10 + (5.358e-3 + (1.481e3 + (-5.519e7 + + 4.808e11 / FREQ1) / + FREQ1) / + FREQ1) / + FREQ1; + else + HMINBF = 3.695e-6 + (-1.251e-1 + 1.052e3 / FREQ1) / FREQ1; + for (J = 0; J < NRHOX; J++) + { + // HMINFF=(B+C/T[J])*FRACT[J][iH1]*XNE[J]*2.e-20; + nH1 = FRACT[J][iH1] * 2; + HMINFF = (B + C / T[J]) * nH1 * XNE[J] * 1.e-20; + if (T[J] > 7730.) + HMINFR = exp(0.7552 / TKEV[J]) / (2. * 2.4148E15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; + // Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used + // before: + else + HMINFR = FRACT[J][iHmin]; + // printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], + // exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* + // sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); + H = HMINBF * (1. - EHVKT[J]) * HMINFR * 1.e-10; + ahmin[J] = (H + HMINFF) / RHO[J]; + } + return; +} + +void HMINOP(double *ahmin, int iH1, int iHmin) +{ + // From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) + static double WBF[85] = {18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, + 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, + 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, + 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, + 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, + 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, + 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, + 975.00, 1000.00, 1025.00, 1050.00, 1075.00, 1100.00, 1125.00, 1150.00, + 1175.00, 1200.00, 1225.00, 1250.00, 1275.00, 1300.00, 1325.00, 1350.00, + 1375.00, 1400.00, 1425.00, 1450.00, 1475.00, 1500.00, 1525.00, 1550.00, + 1575.00, 1600.00, 1610.00, 1620.00, 1630.00, 1643.91}; + static double BF[85] = {0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, + 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, + 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, + 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, + 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, + 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, + 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, + 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, + 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, + 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, + 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0.}; + // Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. + static double WAVEK[22] = {.50, .40, .35, .30, .25, .20, .18, .16, .14, .12, .10, .09, + .08, .07, .06, .05, .04, .03, .02, .01, .008, .006}; + static double THETAFF[11] = { + 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; + static double FF[22][11] = { + // FFBEG= + {.0178, .0222, .0308, .0402, .0498, .0596, .0695, .0795, .0896, .131, .172}, // 1823 + {.0228, .0280, .0388, .0499, .0614, .0732, .0851, .0972, .110, .160, .211}, // 2278 + {.0277, .0342, .0476, .0615, .0760, .0908, .105, .121, .136, .199, .262}, // 2604 + {.0364, .0447, .0616, .0789, .0966, .114, .132, .150, .169, .243, .318}, // 3038 + {.0520, .0633, .0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 + {.0791, .0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 + {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 + {.121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 + {.154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 + {.208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 + {.293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 + // FFEND= + {.358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 + {.448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 + {.579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 + {.781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 + {1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 + {1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 + {3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 + {6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 + {27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 + {42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, // 113918 + {75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}}; // 151890 + + double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; + double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; + int J, IWAVE, ITHETA, MAXWAVE; + + for (IWAVE = 0; IWAVE < 22; IWAVE++) + { + // 91.134 number taken from Bell and Berrington + WFFLOG[IWAVE] = log(91.134e0 / WAVEK[IWAVE]); + for (ITHETA = 0; ITHETA < 11; ITHETA++) + FFLOG[ITHETA][IWAVE] = log(FF[IWAVE][ITHETA] * 1.e-26); + } + + for (J = 0; J < NRHOX; J++) + { + THETA[J] = 5040. / T[J]; + // .754209 Hotop and Lineberger J. Phys. Chem. Ref. Data Vol. 14, 731-752, 1985 + XHMIN[J] = exp(0.754209 / TKEV[J]) / (2. * 2.4148e15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; + } + WAVE[0] = CLIGHT / FREQ * 0.1; // Wavelength in nanometers + WAVELOG[0] = log(WAVE[0]); + for (ITHETA = 0; ITHETA < 11; ITHETA++) + { + LINTER(WFFLOG, FFLOG[ITHETA], 22, WAVELOG, FFTLOG, 1); + FFTT[ITHETA] = exp(FFTLOG[0]) / THETAFF[ITHETA] * 5040. * 1.380658e-16; + } + + HMINBF[0] = 0.; + if (FREQ > 1.82365E14) + MAXWAVE = MAP1(WBF, BF, 85, WAVE, HMINBF, 1); + for (J = 0; J < NRHOX; J++) + { + LINTER(THETAFF, FFTT, 11, THETA + J, FFTHETA + J, 1); + HMINFF = FFTHETA[J] * FRACT[J][iH1] * 2. * XNE[J] / RHO[J]; + // H=HMINBF[0]*1.e-18*(1.-EHVKT[J])*XHMIN[J]/RHO[J]; + H = HMINBF[0] * 1.e-18 * (1. - EHVKT[J]) * FRACT[J][iHmin] * PARTITION_FUNCTIONS[J][iHmin] / RHO[J]; + ahmin[J] = H + HMINFF; + } + return; +} + +void HE1OP(double *ahe1, int iHe1, int iHe2) /* REQUIRES FUNCTION COULFF. Needs update!!! */ +{ + double BOLT[MOSIZE][10], EXLIM[MOSIZE], BOLTEX[MOSIZE], FREET[MOSIZE], TRANS[10]; + double FREQ3, CFREE, C, HE1, EX, XRLOG; + static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, + HEFREQ[10] = {5.9452090E15, 1.1528440E15, 0.9603331E15, 0.8761076E15, + 0.8147104E15, 0.4519048E15, 0.4030971E15, 0.3821191E15, + 0.3660215E15, 0.3627891E15}, + CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, 22.718, 22.920, 23.006, + 23.073, 23.086}; + int J, N, NMIN, IMIN; + + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 10; N++) + { + BOLT[J][N] = exp(-CHI[N] / TKEV[J] + log(FRACT[J][iHe1]) - log(RHO[J])) * G[N]; + } + FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; + /* XRLOG=log(FRACT[J][iHe1]*(4/2/13.595)*TKEV[J]/RHO[J]); */ + XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); + BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); + EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); + } + FREQ3 = FREQ * 1.e-10; + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e8 / FREQ3; + C = 2.815e-1 / FREQ3; + for (NMIN = 0; NMIN < 10; NMIN++) + { + TRANS[NMIN] = 0; + IMIN = NMIN; + if (HEFREQ[NMIN] <= FREQ) + break; + } + + switch (IMIN) + { + case 0: + TRANS[0] = exp(33.32e0 - 2.e0 * FREQLG); + case 1: + TRANS[1] = exp(-390.026e0 + (21.035e0 - 0.318e0 * FREQLG) * FREQLG); + case 2: + TRANS[2] = exp(26.83e0 - 1.91e0 * FREQLG); + case 3: + TRANS[3] = exp(61.21e0 - 2.9e0 * FREQLG); + case 4: + TRANS[4] = exp(81.35e0 - 3.5e0 * FREQLG); + case 5: + TRANS[5] = exp(12.69e0 - 1.54e0 * FREQLG); + case 6: + TRANS[6] = exp(23.85e0 - 1.86e0 * FREQLG); + case 7: + TRANS[7] = exp(49.30e0 - 2.60e0 * FREQLG); + case 8: + TRANS[8] = exp(85.20e0 - 3.69e0 * FREQLG); + case 9: + TRANS[9] = exp(58.81e0 - 2.89e0 * FREQLG); + default: + break; + } + + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 2.055e14) + EX = EXLIM[J] / EHVKT[J]; + HE1 = (EX - EXLIM[J]) * C; + for (N = 0; N < 10; N++) + HE1 += TRANS[N] * BOLT[J][N]; + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } + return; +} + +double CROSSHE(double FREQ) +{ + // Marr, G.V. and West, J.B. Atomic Data and Nuclear Data Tables, + // vol 18, 497-508, 1976. + static double X505[92] = {7.58, 7.46, 7.33, 7.19, 7.06, 6.94, 6.81, + 6.68, 6.55, 6.43, 6.30, 6.18, 6.05, 5.93, 5.81, 5.69, 5.57, + 5.45, 5.33, 5.21, 5.10, 4.98, 4.87, 4.76, 4.64, 4.53, 4.42, + 4.31, 4.20, 4.09, 4.00, 3.88, 3.78, 3.68, 3.57, 3.47, 3.37, + 3.27, 3.18, 3.08, 2.98, 2.89, 2.80, 2.70, 2.61, 2.52, 2.44, + 2.35, 2.26, 2.18, 2.10, 2.02, 1.94, 1.86, 1.78, 1.70, 1.63, + 1.55, 1.48, 1.41, 1.34, 1.28, 1.21, 1.14, 1.08, 1.02, .961, + .903, .847, .792, .738, .687, .637, .588, .542, .497, .454, + .412, .373, .335, .299, .265, .233, .202, .174, .147, .123, + .100, .0795, .0609, .0443, .0315}, + X50[16] = {.0315, .0282, .0250, .0220, .0193, .0168, .0145, .0124, + .0105, .00885, .00736, .00604, .00489, .00389, .00303, .00231}, + X20[11] = {.00231, .00199, .00171, .00145, .00122, .00101, .000832, + .000673, .000535, .000417, .000318}, + X10[21] = {.000318, .000274, .000235, .000200, .000168, .000139, .000115, + .000093, .000074, .000057, .000044, .000032, .000023, .000016, .000010, + .000006, .000003, .000001, .0000006, .0000003, 0.}; + double WAVE; + int i; + + if (FREQ < 5.945209e15) + return 0.; + WAVE = CLIGHT / FREQ; + if (WAVE > 50.) + { + i = 93. - (WAVE - 50.) / 5.; + i = min(92, max(2, i)); + return ((WAVE - (92 - i) * 5 - 50) / 5. * (X505[i - 2] - X505[i - 1]) + X505[i - 1]) * 1.e-18; + } + if (WAVE > 20.) + { + i = 17. - (WAVE - 20.) / 2.; + i = min(16, max(2, i)); + return ((WAVE - (16 - i) * 2 - 20) / 2. * (X50[i - 2] - X50[i - 1]) + X50[i - 1]) * 1.e-18; + } + if (WAVE > 10.) + { + i = 12. - (WAVE - 10.) / 1.; + i = min(11, max(2, i)); + return ((WAVE - (11 - i) * 1 - 10) / 1. * (X20[i - 2] - X20[i - 1]) + X20[i - 1]) * 1.e-18; + } + i = 22. - WAVE / 0.5; + i = min(21, max(2, i)); + return ((WAVE - (21 - i) * 0.5) / 0.5 * (X10[i - 2] - X10[i - 1]) + X10[i - 1]) * 1.e-18; +} + +double HE111S(double FREQ) +{ + // Following Mathisen + static double W[64] = { + 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, + 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, + 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., + 185., 180., 175., 170., 165., 160., 155., 150., 145., + 135., 130., 125., 120., 115., 110., 105., 100., 95., + 90., 85., 80., 75., 70., 65., 60., 55., 50., + 45., 40., 35., 30., 25., 20., 15., 10., 5., 0.}, + X[64] = {7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, 1.901, 1.684, 1.61, 1.53, 1.45, 1.38, 1.30, 1.22, 1.14, 1.08, 1.02, 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, 0.202, 0.174, 0.147, 0.124, 0.103, 0.0840, 0.0676, 0.0535, 0.0414, .0311, .0266, .0158, .0104, .00637, .00349, .00161, .00054, .000083, 0.}; + double WAVE; + int i; + + if (FREQ < 5.945209e15) + return 0.; + WAVE = CLIGHT / FREQ; + for (i = 1; i < 64; i++) + if (WAVE > W[i]) + break; + return ((WAVE - W[i]) / (W[i - 1] - W[i]) * (X[i - 1] - X[i]) + X[i]) * 1.e-18; +} + +double HE12s1S(double FREQ) +{ + static double FREQ1S[16] = { + 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, + 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, + 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, + 14.982421}, + X1S[16] = {-19.635557, -19.159345, -18.958474, -18.809535, -18.676481, -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, -17.084441}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if (FREQ < 32033.214e0 * CLIGHTcm) + return 0; + + if (FREQ > 2.4 * 109722.267e0 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 32033.214e0) / 109722.267e0; + EPS = 2. * (EK - 2.612316e0) / 0.00322e0; + return 0.008175e0 * pow(484940. / WAVENO, 2.71) * 8.067e-18 * + (EPS + 76.21) * (EPS + 76.21) / (1. + EPS * EPS); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ1S[i]) + break; + X = (FREQLG10 - FREQ1S[i]) / (FREQ1S[i - 1] - FREQ1S[i]) * + (X1S[i - 1] - X1S[i]) + + X1S[i]; + return pow10(X); +} + +double HE12s3S(double FREQ) +{ + static double FREQ3S[16] = { + 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, + 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, + 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, + 15.061770}, + X3S[16] = {-18.426022, -18.610700, -18.593051, -18.543304, -18.465513, -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, -17.266686}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if (FREQ < 38454.691 * CLIGHTcm) + return 0.; + + if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 38454.691e0) / 109722.267e0; + EPS = 2. * (EK - 2.47898e0) / 0.000780e0; + return 0.01521e0 * pow(470310.e0 / WAVENO, 3.12) * + 8.067e-18 * (EPS - 122.4e0) * (EPS - 122.4e0) / (1. + EPS * EPS); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ3S[i]) + break; + X = (FREQLG10 - FREQ3S[i]) / (FREQ3S[i - 1] - FREQ3S[i]) * + (X3S[i - 1] - X3S[i]) + + X3S[i]; + return pow10(X); +} + +double HE12p1P(double FREQ) +{ + static double FREQ1P[16] = { + 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, + 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, + 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, + 14.911002}, + X1P[16] = {-18.798876, -19.685922, -20.011664, -20.143030, -20.091354, -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, -16.816344}; + double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; + int i; + + if (FREQ < 27175.76 * CLIGHTcm) + return 0; + + if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 27175.76e0) / 109722.267e0; + EPS1S = 2. * (EK - 2.446534e0) / 0.01037e0; + EPS1D = 2. * (EK - 2.59427e0) / 0.00538e0; + return 0.9487e-3 * pow(466750. / WAVENO, 3.69) * 8.067e-18 * + ((EPS1S - 29.30) * (EPS1S - 29.30) / (1. + EPS1S * EPS1S) + + (EPS1D + 172.4) * (EPS1D + 172.4) / (1. + EPS1D * EPS1D)); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ1P[i]) + break; + X = (FREQLG10 - FREQ1P[i]) / (FREQ1P[i - 1] - FREQ1P[i]) * + (X1P[i - 1] - X1P[i]) + + X1P[i]; + return pow10(X); +} + +double HE12p3P(double FREQ) +{ + static double FREQ3P[16] = { + 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, + 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, + 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, + 14.942557}, + X3P[16] = {-19.791021, -19.697886, -19.591421, -19.471855, -19.337053, -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, -17.032999}; + double FREQLG10, X; + int i; + + if (FREQ < 29223.753 * CLIGHTcm) + return 0.; + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ3P[i]) + break; + X = (FREQLG10 - FREQ3P[i]) / (FREQ3P[i - 1] - FREQ3P[i]) * + (X3P[i - 1] - X3P[i]) + + X3P[i]; + return pow10(X); +} + +void HE1OP_new(double *ahe1, int iHe1, int iHe2) +{ + static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, + HEFREQ[10] = {5.945209e15, 1.152844e15, .9603331e15, + .8761076e15, .8147104e15, .4519048e15, .4030971e15, + .3821191e15, .3660215e15, .3627891E15}, + CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, + 22.718, 22.920, 23.006, 23.073, 23.086}; + double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], + TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], + FREET[MOSIZE]; + double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; + int J, N, IMIN, NMIN; + + RYD = 109722.273 * CLIGHTcm; + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 10; N++) + BOLT[N][J] = exp(-CHI[N] / TKEV[J]) * G[N] * FRACT[J][iHe1] / RHO[J]; + for (N = 3; N < 27; N++) + BOLTN[N][J] = exp(-24.587 * (1. - 1. / (N * N)) / TKEV[J]) * 4. * N * N * FRACT[J][iHe1] / RHO[J]; + // FREET[J]=XNE[J]*XNF(J,4)/RHO(J)/SQRT(T(J)) + FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * PARTITION_FUNCTIONS[J][iHe2] * + 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; + // XR=XNFP(J,3)*(4./2./13.595)*TKEV(J)/RHO(J) + XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); + BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); + EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); + // ahe1[J]=0.1; + } + FREQ3 = FREQ * 1.e-10; + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e8 / FREQ3; + C = 2.815e-1 / FREQ3; + + for (NMIN = 0; NMIN < 10; NMIN++) + { + TRANS[NMIN] = 0; + IMIN = NMIN + 1; + if (HEFREQ[NMIN] <= FREQ) + break; + IMIN = 0; + } + switch (IMIN) + { + case 0: + { + for (J = 0; J < NRHOX; J++) + { + EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; + HE1 = (EX - EXLIM[J]) * C; + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } + return; + } + case 1: + TRANS[0] = CROSSHE(FREQ); + case 2: + TRANS[1] = HE12s3S(FREQ); + case 3: + TRANS[2] = HE12s1S(FREQ); + case 4: + TRANS[3] = HE12p3P(FREQ); + case 5: + TRANS[4] = HE12p1P(FREQ); + case 6: + TRANS[5] = XKARZAS(FREQ, 1.236439e0, 3, 0); // 1s3s 3S + case 7: + TRANS[6] = XKARZAS(FREQ, 1.102898e0, 3, 0); // 1s3s 1S + case 8: + TRANS[7] = XKARZAS(FREQ, 1.045499e0, 3, 1); // 1s3p 3P + case 9: + TRANS[8] = XKARZAS(FREQ, 1.001427e0, 3, 2); // 1s3d 3D+1D + case 10: + TRANS[9] = XKARZAS(FREQ, 0.9926e0, 3, 1); // 1s3p 1P + default: + break; + } + // HeII n=2 + ELIM = 527490.06e0; + FREQHE = (ELIM - 171135.00e0) * CLIGHTcm; + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[4] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 169087.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[3] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 166277.546e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[2] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 159856.069e0) * CLIGHTcm; + } + if (FREQ < FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[1] += XKARZAS(FREQ, ZEFF2, 1, 0); + } + + // HeII n=3 + ELIM = 588451.59e0; + FREQHE = (ELIM - 186209.471e0) * CLIGHTcm; + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[9] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 186101.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[8] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 185564.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[7] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 184864.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[6] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 183236.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[5] += XKARZAS(FREQ, ZEFF2, 1, 0); + if (FREQ >= 1.25408e16) + { + for (N = 4; N < 28; N++) + { + ZEFF2 = 4.e0 - 3.e0 / (N * N); + TRANSN[N - 1] = XKARZAS(FREQ, ZEFF2, 1, 0); + } + } + } + // printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); + // return; + for (J = 0; J < NRHOX; J++) + { + EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; + HE1 = (EX - EXLIM[J]) * C; + for (N = IMIN - 1; N < 10; N++) + HE1 += TRANS[N] * BOLT[N][J]; + if (FREQ >= 1.25408e16) + { + for (N = 3; N < 27; N++) + HE1 += TRANSN[N] * BOLTN[N][J]; + } + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } +} + +void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + /* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ + double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, + XRLOG; + double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + int J, N; + + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 9; N++) + { + BLTARG = (54.403 - 54.403 / (N + 1) / (N + 1)) / TKEV[J] + log(RHO[J]); + BOLT[J][N] = (FRACT[J][iHe2] == 0.0 || BLTARG > 80.) ? 0. : exp(-BLTARG) * 2. * (N + 1) * (N + 1) * FRACT[J][iHe2]; + } + FREET[J] = XNE[J] * FRACT[J][iHe3] / sqrt(T[J]) / RHO[J]; + /* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ + XRLOG = log(TKEV[J] / 13.595 / RHO[J]); + BLTLOG = 53.859 / TKEV[J] - XRLOG; + BOLTEX[J] = (FRACT[J][iHe2] == 0.0 || BLTLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-BLTLOG); + EXLLOG = 54.403 / TKEV[J] - XRLOG; + EXLIM[J] = (FRACT[J][iHe2] == 0.0 || EXLLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-EXLLOG); + } + // for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); + for (N = 0; N < 9; N++) + CONT[N] = XKARZAS(FREQ, 4.e0, N + 1, N + 1); + FREQ3 = (FREQ * 1.e-05); + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e-07 / FREQ3 * 4.; + C = 2.815e14 * 2. * 2. / FREQ3; + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 1.31522e14) + EX = EXLIM[J] / EHVKT[J]; + HE2 = (EX - EXLIM[J]) * C; + for (N = 0; N < 9; N++) + HE2 = HE2 + CONT[N] * BOLT[J][N]; + HE2 = (HE2 + COULFF(J, 2) * CFREE * FREET[J]) * STIM[J]; + ahe2[J] = (HE2 < 1.e-30) ? 0. : HE2; + } + return; +} + +void HEMIOP(double *ahemin, int iHe1) +{ + double A, B, C; + int J; + + A = 3.397e-26 + (-5.216e-11 + 7.039e05 / FREQ) / FREQ; + B = -4.116e-22 + (1.067e-06 + 8.135e09 / FREQ) / FREQ; + C = 5.081e-17 + (-8.724e-03 - 5.659e12 / FREQ) / FREQ; + for (J = 0; J < NRHOX; J++) + ahemin[J] = (A * T[J] + B + C / T[J]) * XNE[J] * FRACT[J][iHe1] / RHO[J] * 1.E-20; + return; +} + +void HERAOP(double *sighe, int iHe1) +{ + double WAVE, WW, SIG, S1; + int J; + + WAVE = 2.997925e3 / min(FREQ * 1.e-15, 5.15); // wavelength in Angstroems + WW = WAVE * WAVE; + S1 = 1. + (2.44e5 + 5.94e10 / (WW - 2.90e5)) / WW; + SIG = 5.484e-14 / WW / WW * S1 * S1; + for (J = 0; J < NRHOX; J++) + sighe[J] = SIG * FRACT[J][iHe1] / RHO[J]; + return; +} + +double C1OP(int J) /* CROSS-SECTION */ +{ + double C1240, C1444, X1240, X1444, X1100; + + C1240 = 5. * exp(-1.264 / TKEV[J]); + C1444 = exp(-2.683 / TKEV[J]); + X1444 = 0.; + X1240 = 0.; + X1100 = 0.; + if (FREQ >= 2.7254e15) + X1100 = SEATON(2.7254e15, 1.219e-17, 2.0, 3.317); + if (FREQ >= 2.4196e15) + X1240 = SEATON(2.4196e15, 1.030e-17, 1.5, 2.789); + if (FREQ >= 2.0761e15) + X1444 = SEATON(2.0761e15, 9.590e-18, 1.5, 3.501); + return X1100 * 9. + X1240 * C1240 + X1444 * C1444; +} + +double C1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[25] = {79314.86, 78731.27, 78529.62, 78309.76, 78226.35, + 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, + 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, + 10192.63, 43.42, 16.42, 0.00, 119878.00, + 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, + GLEV[25] = {9., 3., 7., 15., 21., 5., 1., 5., 9., 3., 15., 3., 3., 9., 1., 5., 5., + 3., 1., 3., 3., 5., 12., 15., 5.}, + RYD = 109732.298; + double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; + double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; + int i, DEGEN; + + HCKT = HKT[J] * CLIGHTcm; + for (i = 0; i < 25; i++) + { + BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); + X[i] = 0.; + } + WAVENO = FREQ / CLIGHTcm; + Z = 1.; + FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; + Z2FREQ = 1.e20 * FREQ / (Z * Z); + // ELIM=90820.42 + // C II 2P average + ELIM = 90862.70; + while (1) + { + // 2s2 2p3d 3P + // ELEV=79314.86 + if (WAVENO < ELIM - ELEV[0]) + break; + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1P + // ELEV=78731.27 + if (WAVENO < ELIM - ELEV[1]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1F + // ELEV=78529.62 + if (WAVENO < ELIM - ELEV[2]) + break; + + // GLEV=7. + ZEFF2 = 9. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 3D + // ELEV=78309.76 + if (WAVENO < ELIM - ELEV[3]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 3F + // ELEV=78226.35 + if (WAVENO < ELIM - ELEV[4]) + break; + + // GLEV=21. + ZEFF2 = 9. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1D + // ELEV=77679.82 + if (WAVENO < ELIM - ELEV[5]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[5]); + X[5] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3p 1S + // ELEV=73975.91 + if (WAVENO < ELIM - ELEV[6]) + break; + + // GLEV=1. + ZEFF2 = 9. / RYD * (ELIM - ELEV[6]); + X[6] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 1D + // ELEV=72610.72 + if (WAVENO < ELIM - ELEV[7]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[7]); + X[7] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3P + // ELEV=71374.90 + if (WAVENO < ELIM - ELEV[8]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); + X[8] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3S + // ELEV=70743.95 + if (WAVENO < ELIM - ELEV[9]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); + X[9] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3D + // ELEV=69722.00 + if (WAVENO < ELIM - ELEV[10]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); + X[10] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 1P + // ELEV=68856.33 + if (WAVENO < ELIM - ELEV[11]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); + X[11] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3s 1P + // ELEV=61981.82 + if (WAVENO < ELIM - ELEV[12]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = XKARZAS(FREQ, ZEFF2, 3, 0); + // 2s2 2p3s 3P + // ELEV=60373.00 + if (WAVENO < ELIM - ELEV[13]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); + X[13] = XKARZAS(FREQ, ZEFF2, 3, 0); + break; + } + + // C II 2s2 2p 2P1/2 + ELIM = 90820.42; + while (1) + { + // 2s2 2p2 1S + // ELEV=21648.01 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) + XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); + EPS = (WAVENO - 97700.) * 2. / 2743.; + A = 68.e-18; + B = 118.e-18; + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + XS1 = (A * EPS + B) / (EPS * EPS + 1.); + X[14] = (XS0 + XS1) / 3.; + // 2s2 2p2 1D + // ELEV=10192.63 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) + XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 93917.) * 2. / 9230.; + A = 22.e-18; + B = 26.e-18; + XD1 = (A * EPS + B) / (EPS * EPS + 1.); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 111130.) * 2. / 2743.; + A = -10.5e-18; + B = 46.e-18; + XD2 = (A * EPS + B) / (EPS * EPS + 1.); + X[15] = (XD0 + XD1 + XD2) * 1. / 3.; + // 2s2 2p2 3P2 + // ELEV=43.42 + if (WAVENO < ELIM - ELEV[16]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[16] = pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) / 3.; + // 2s2 2p2 3P1 + // ELEV=16.42 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=3. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[17] = pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) / 3.; + // 2s2 2p2 3P0 + // ELEV=0. + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[18] = pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) / 3.; + break; + } + + // C II 2s2 2p 2P3/2 + ELIM = 90820.42 + 63.42; + while (1) + { + // 2s2 2p2 1S + // ELEV=21648.01 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) + XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); + EPS = (WAVENO - 97700.) * 2. / 2743.; + A = 68.e-18; + B = 118.e-18; + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + XS1 = (A * EPS + B) / (EPS * EPS + 1.); + X[14] += (XS0 + XS1) * 2. / 3.; + // 2s2 2p2 1D + // ELEV=10192.63 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) + XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 93917.) * 2. / 9230.; + A = 22.e-18; + B = 26.e-18; + XD1 = (A * EPS + B) / (EPS * EPS + 1.); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 111130.) * 2. / 2743.; + A = -10.5e-18; + B = 46.e-18; + XD2 = (A * EPS + B) / (EPS * EPS + 1.); + X[15] += (XD0 + XD1 + XD2) * 2. / 3.; + // 2s2 2p2 3P2 + // ELEV=43.42 + if (WAVENO < ELIM - ELEV[16]) + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. + X[16] += pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) * 2. / 3.; + // 2s2 2p2 3P1 + // ELEV=16.42 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=3. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. + X[17] += pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) * 2. / 3.; + // 2s2 2p2 3P0 + // ELEV=0. + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)/3. + // X[18]+=pow10(-16.80-(WAVENO-ELIM+ELEV[18])/3.00/RYD)*2./3.; + // Corrected to match the reference above + X[18] += pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) * 2. / 3.; + break; + } + + // C II 2s 2p2 4P1/2 + ELIM = 90820.42 + 43003.3; + while (1) + { + // 2s2p3 1P + // ELEV=119878. + if (WAVENO < ELIM - ELEV[19]) + break; + + // GLEV=3. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[19]); + X[19] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3S + // ELEV=105798.7 + if (WAVENO < ELIM - ELEV[20]) + break; + + // GLEV=3. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[20]); + X[20] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 1D + // ELEV=97878. + if (WAVENO < ELIM - ELEV[21]) + break; + + // GLEV=5. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[21]); + X[21] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3P + // ELEV=75254.93 + if (WAVENO < ELIM - ELEV[22]) + break; + + // GLEV=12. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[22]); + X[22] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3D + // ELEV=64088.85 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=15. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[23]); + X[23] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 5S + // ELEV=33735.20 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[24]); + X[24] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + break; + } + + ELIM = 90820.42e0; + GFACTOR = 6.; + // N=4 TO INFINITY + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 16., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + // printf("%d %g %g %g %g %g\n", J, H, ELIM, WAVENO, ELIM-WAVENO, HCKT); + // C II 2s 2p2 4P1/2 + // ELIM=90820.42+43003.3 + for (i = 0; i < 25; i++) + H += X[i] * BOLT[i]; + return H; +} + +double MG1OP(int J) // CROSS-SECTION TIMES THE PARTITION FUNCTION +{ + static double PEACH[15][7] = + { + // TEMP: 4000 5000 6000 7000 8000 9000 10000 WAVE(A) + {-42.474, -42.350, -42.109, -41.795, -41.467, -41.159, -40.883}, // 1500 + {-41.808, -41.735, -41.582, -41.363, -41.115, -40.866, -40.631}, // 1550 + {-41.273, -41.223, -41.114, -40.951, -40.755, -40.549, -40.347}, // 1621 + {-45.583, -44.008, -42.957, -42.205, -41.639, -41.198, -40.841}, // 1622 + {-44.324, -42.747, -41.694, -40.939, -40.370, -39.925, -39.566}, // 2513 + {-50.969, -48.388, -46.630, -45.344, -44.355, -43.568, -42.924}, // 2514 + {-50.633, -48.026, -46.220, -44.859, -43.803, -42.957, -42.264}, // 3756 + {-53.028, -49.643, -47.367, -45.729, -44.491, -43.520, -42.736}, // 3757 + {-51.785, -48.352, -46.050, -44.393, -43.140, -42.157, -41.363}, // 6549 + {-52.285, -48.797, -46.453, -44.765, -43.486, -42.480, -41.668}, // 6550 + {-52.028, -48.540, -46.196, -44.507, -43.227, -42.222, -41.408}, // 7234 + {-52.384, -48.876, -46.513, -44.806, -43.509, -42.488, -41.660}, // 7235 + {-52.363, -48.856, -46.493, -44.786, -43.489, -42.467, -41.639}, // 7291 + {-54.704, -50.772, -48.107, -46.176, -44.707, -43.549, -42.611}, // 7292 + {-54.359, -50.349, -47.643, -45.685, -44.198, -43.027, -42.418}}; // 9000 + static double FREQMG[7] = {1.9341452e15, 1.8488510e15, 1.1925797e15, + 7.9804046e14, 4.5772110e14, 4.1440977e14, + 4.1113514e14}; + static double FLOG[9] = {35.32123, 35.19844, 35.15334, 34.71490, 34.31318, + 33.75728, 33.65788, 33.64994, 33.43947}; + static double TLG[7] = {8.29405, 8.51719, 8.69951, 8.85367, + 8.98720, 9.10498, 9.21034}; + double XWL1, XWL2, D, D1, DT; + int N, NT; + + NT = min(6, (int)floor(T[J] / 1000.) - 3); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 7; N++) + if (FREQ > FREQMG[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + if (N > 1) + N = 2 * N - 1; + D1 = 1.0 - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; + return exp(XWL1 * (1.0 - DT) + XWL2 * DT); +} + +double MG1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[15] = {54676.710, 54676.438, 54192.284, 53134.642, 49346.729, + 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, + 35051.264, 21919.178, 21870.464, 21850.405, 0.}; + static double GLEV[15] = {21., 7., 15., 5., 3., 15., 9., 5., 1., 3., 3., 5., 3., 1., 1.}; + static double RYD = 109732.298e0, ELIM = 61671.02e0, Z = 1., GFACTOR = 2.; + double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; + int i; + + HCKT = HKT[J] * CLIGHTcm; + for (i = 0; i < 15; i++) + { + BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); + X[i] = 0.; + } + FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; + WAVENO = FREQ / CLIGHTcm; + + // 3s4f 3F + // ELEV=54676.710 + if (WAVENO < ELIM - ELEV[0]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + // Commented out because all X are zero. + // for(i=0; i<15; i++) H+=X[i]*BOLT[i]; + return H; + } + // GLEV=21. + ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s4f 1F + // ELEV=54676.438 + if (WAVENO < ELIM - ELEV[1]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 1; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=7. + ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s4d 3D + // ELEV=54192.284 + if (WAVENO < ELIM - ELEV[2]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 2; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s4d 1D + // ELEV=53134.642 + if (WAVENO < ELIM - ELEV[3]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 3; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s4p 1P + // ELEV=49346.729 + if (WAVENO < ELIM - ELEV[4]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 4; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s3d 3D + // ELEV=47957.034 + if (WAVENO < ELIM - ELEV[5]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 5; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=15. + X[5] = 25.e-18 * pow(13713.986e0 / WAVENO, 2.7); + // 3s4p 3P + // ELEV=47847.797 + if (WAVENO < ELIM - ELEV[6]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 6; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=9. + X[6] = 33.8e-18 * pow((13823.223e0 / WAVENO), 2.8); + // 3s3d 1D + // ELEV=46403.065 + if (WAVENO < ELIM - ELEV[7]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 7; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + X[7] = 45.e-18 * pow((15267.955e0 / WAVENO), 2.7); + // 3s4s 1S + // ELEV=43503.333 + if (WAVENO < ELIM - ELEV[8]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 8; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + X[8] = 0.43e-18 * pow((18167.687e0 / WAVENO), 2.6); + // 3s4s 3S + // ELEV=41197.043 + if (WAVENO < ELIM - ELEV[9]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 9; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + X[9] = 2.1e-18 * pow((20473.617e0 / WAVENO), 2.6); + // 2s3p 1P + // ELEV=35051.264 + if (WAVENO < ELIM - ELEV[10]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 10; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + X[10] = 16.e-18 * pow((26619.756e0 / WAVENO), 2.1) - + 7.8e-18 * pow((26619.756e0 / WAVENO), 9.5); + // 3s3p 3P + // ELEV=21911.178 + if (WAVENO < ELIM - ELEV[11]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 11; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); + X[11] = 20.e-18 * pow(39759.842e0 / WAVENO, 2.7); + X[11] = max(X[11], 40.e-18 * pow(39759.842e0 / WAVENO, 14.)); + // 3s3p 3P + // ELEV=21870.464 + if (WAVENO < ELIM - ELEV[12]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 12; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = 20.e-18 * pow((39759.842 / WAVENO), 2.7); + X[12] = max(X[12], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); + // 3s3p 3P0 + // ELEV=21850.405 + if (WAVENO < ELIM - ELEV[13]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 13; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); + X[13] = 20.e-18 * pow((39759.842e0 / WAVENO), 2.7); + X[13] = max(X[13], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); + // 3s2 1S + // ELEV=0. + if (WAVENO < ELIM - ELEV[14]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 14; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + X[14] = 1.1e-18 * pow((ELIM - ELEV[14]) / WAVENO, 10.); + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 15; i++) + H += X[i] * BOLT[i]; + return H; +} + +double AL1OP(int J) +{ + return (FREQ >= 1.443e15) ? 2.1e-17 * pow(1.443e15 / FREQ, 3.) * 6 : 0.; +} + +double AL1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + double ELIM, WAVENO, F1, F2, al1op; + + WAVENO = FREQ / CLIGHTcm; + ELIM = 48278.37e0; + + if (WAVENO < (ELIM - 112.061e0)) + { + al1op = 0.; + } + else if (WAVENO >= (ELIM - 112.061e0) && WAVENO < ELIM) + { + // 3s2 3p 2P3/2 + // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4. + F1 = (ELIM - 112.061e0) / WAVENO; + F1 = F1 * F1 * F1 * F1 * F1 * 4.; + al1op = 6.5e-17 * F1; + } + else + { + // 3s2 3p 2P1/2 + // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4.+ + // 6.5E-17*(ELIM/WAVENO)^5*2.; + F1 = (ELIM - 112.061e0) / WAVENO; + F1 = F1 * F1 * F1 * F1 * F1 * 4.; + F2 = ELIM / WAVENO; + F2 = F2 * F2 * F2 * F2 * F2 * 2.; + al1op = 6.5e-17 * (F1 + F2); + } + return al1op; +} + +double SI1OP(int J) /* Cross-section */ +{ + static double PEACH[19][9] = + /* TEMP:4000 5000 6000 7000 8000 9000 10000 11000 12000 WAVE(A)*/ + {{38.136, 38.138, 38.140, 38.141, 38.143, 38.144, 38.144, 38.145, 38.145}, /* 1200 */ + {37.834, 37.839, 37.843, 37.847, 37.850, 37.853, 37.855, 37.857, 37.858}, /* 1400 */ + {37.898, 37.898, 37.897, 37.897, 37.897, 37.896, 37.895, 37.895, 37.894}, /* 1519 */ + {40.737, 40.319, 40.047, 39.855, 39.714, 39.604, 39.517, 39.445, 39.385}, /* 1520 */ + {40.581, 40.164, 39.893, 39.702, 39.561, 39.452, 39.366, 39.295, 39.235}, /* 1676 */ + {45.521, 44.456, 43.753, 43.254, 42.878, 42.580, 42.332, 42.119, 41.930}, /* 1677 */ + {45.520, 44.455, 43.752, 43.251, 42.871, 42.569, 42.315, 42.094, 41.896}, /* 1978 */ + {55.068, 51.783, 49.553, 47.942, 46.723, 45.768, 44.997, 44.360, 43.823}, /* 1979 */ + {53.868, 50.369, 48.031, 46.355, 45.092, 44.104, 43.308, 42.652, 42.100}, /* 5379 */ + {54.133, 50.597, 48.233, 46.539, 45.261, 44.262, 43.456, 42.790, 42.230}, /* 5380 */ + {54.051, 50.514, 48.150, 46.454, 45.176, 44.175, 43.368, 42.702, 42.141}, /* 5624 */ + {54.442, 50.854, 48.455, 46.733, 45.433, 44.415, 43.592, 42.912, 42.340}, /* 5625 */ + {54.320, 50.722, 48.313, 46.583, 45.277, 44.251, 43.423, 42.738, 42.160}, /* 6260 */ + {55.691, 51.965, 49.444, 47.615, 46.221, 45.119, 44.223, 43.478, 42.848}, /* 6261 */ + {55.661, 51.933, 49.412, 47.582, 46.188, 45.085, 44.189, 43.445, 42.813}, /* 6349 */ + {55.973, 52.193, 49.630, 47.769, 46.349, 45.226, 44.314, 43.555, 42.913}, /* 6350 */ + {55.922, 52.141, 49.577, 47.715, 46.295, 45.172, 44.259, 43.500, 42.858}, /* 6491 */ + {56.828, 52.821, 50.110, 48.146, 46.654, 45.477, 44.522, 43.730, 43.061}, /* 6492 */ + {56.657, 52.653, 49.944, 47.983, 46.491, 45.315, 44.360, 43.569, 42.901}}; /*6900 */ + /* 3P,1D,1S,1D,3D,3F,1D,3P */ + static double FREQSI[9] = {2.1413750e15, 1.97231650e15, 1.7879689e15, + 1.5152920e15, 0.55723927e15, 5.3295914e14, + 4.7886458e14, 4.72164220e14, 4.6185133e14}; + static double FLOG[11] = {35.45438, 35.30022, 35.21799, 35.11986, 34.95438, + 33.95402, 33.90947, 33.80244, 33.78835, 33.76626, + 33.70518}; + static double TLG[9] = {8.29405, 8.51719, 8.69951, 8.85367, 8.98720, + 9.10498, 9.21034, 9.30565, 9.39266}; + double D, DT, DD, XWL1, XWL2; + int NT, N; + + NT = min(8, (int)floor(T[J] / 1000.) - 3); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 9; N++) + if (FREQ > FREQSI[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + if (N > 1) + N = 2 * N - 1; + DD = 1. - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * DD; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * DD; + return exp(-(XWL1 * (1. - DT) + XWL2 * DT)) * 9.; +} + +double SI1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[33] = { + 59962.284, 59100., 59077.112, 58893.40, 58801.529, + 58777., 57488.974, 56503.346, 54225.621, 53387.34, + 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, + 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, + 40991.884, 39859.920, 15394.370, 6298.850, 223.157, + 77.115, 0.000, 94000., 79664.0, 72000., + 56698.738, 45303.310, 33326.053}; + static double GLEV[33] = { + 9., 56., 15., 7., 3., 28., 21., 5., 15., 3., 7., 1., 9., 5., 21., + 3., 9., 15., 5., 3., 3., 9., 1., 5., 5., 3., 1., 3., 3., 5., 12., 15., 5.}; + double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, + DEGEN, GFACTOR, aSi1op; + int I; + + HCKT = HKT[J] * CLIGHTcm; + FREQ3 = 2.815E29 / FREQ / FREQ / FREQ; + WAVENO = FREQ / CLIGHTcm; + RYD = 109732.298e0; + + for (I = 0; I < 33; I++) + { + BOLT[I] = GLEV[I] * exp(-ELEV[I] * HCKT); + X[I] = 0.; + } + + while (1) + { + // Si II 3s2 3p 2P average + ELIM = 65939.18e0; + + // 3s2 3p4d 3P + // ELEV=59962.284 + if (WAVENO < ELIM - ELEV[0]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4f (2P3/2)4f + // ELEV=59100. + if (WAVENO < ELIM - ELEV[1]) + break; + + // GLEV=56. + ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s2 3p4d 3D + // ELEV=59077.112 + if (WAVENO < ELIM - ELEV[2]) + break; + + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1F + // ELEV=58893.40 + if (WAVENO < ELIM - ELEV[3]) + break; + + // GLEV=7. + ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1P + // ELEV=58801.529 + if (WAVENO < ELIM - ELEV[4]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4f (2P1/2)4f + // ELEV=58777. + if (WAVENO < ELIM - ELEV[5]) + break; + + // GLEV=28. + ZEFF2 = 16. / RYD * (ELIM - ELEV[5]); + X[5] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s2 3p4d 3F + // ELEV=57488.974 + if (WAVENO < ELIM - ELEV[6]) + break; + + // GLEV=21. + ZEFF2 = 16. / RYD * (ELIM - ELEV[6]); + X[6] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1D + // ELEV=56503.346 + if (WAVENO < ELIM - ELEV[7]) + break; + + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[7]); + X[7] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p3d 3D + // ELEV=54225.621 + if (WAVENO < ELIM - ELEV[8]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); + X[8] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p3d 1P + // ELEV=53387.34 + if (WAVENO < ELIM - ELEV[9]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); + X[9] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p3d 1F + // ELEV=53362.24 + if (WAVENO < ELIM - ELEV[10]) + break; + + // GLEV=7. + ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); + X[10] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 1S + // ELEV=51612.012 + if (WAVENO < ELIM - ELEV[11]) + break; + + // GLEV=1. + ZEFF2 = 16. / RYD * (ELIM - ELEV[11]); + X[11] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 3P + // ELEV=50533.424 + if (WAVENO < ELIM - ELEV[12]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 1D + // ELEV=50189.389 + if (WAVENO < ELIM - ELEV[13]) + break; + + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[13]); + X[13] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 3F + // ELEV=49965.894 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=21. + ZEFF2 = 9. / RYD * (ELIM - ELEV[14]); + X[14] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 3S + // ELEV=49399.670 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[15]); + X[15] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4p 3P + // ELEV=49128.131 + if (WAVENO < ELIM - ELEV[16]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[16]); + X[16] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4p 3D + // ELEV=48161.459 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[17]); + X[17] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 1D + // ELEV=47351.554 + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[18]); + X[18] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 3p4p 1P + // ELEV=47284.061 + if (WAVENO < ELIM - ELEV[19]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[19]); + X[19] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4s 1P + // ELEV=40991.884 + if (WAVENO < ELIM - ELEV[20]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[20]); + X[20] = XKARZAS(FREQ, ZEFF2, 4, 0); + // 3s2 3p4s 3P + // ELEV=39859.920 + if (WAVENO < ELIM - ELEV[21]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[21]); + X[21] = XKARZAS(FREQ, ZEFF2, 4, 0); + break; + } + + // Si II 3s2 3p 2P1/2 + ELIM = 65747.55e0; + + while (1) + { + // 3s2 3p2 1S + // ELEV=15394.370 + if (WAVENO < ELIM - ELEV[22]) + break; + + // GLEV=1. + EPS = (WAVENO - 70000.e0) * 2.e0 / 6500.e0; + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); + X[22] = (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) / 3.; + // 3s2 3p2 1D + // ELEV=6298.850 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + EPS = (WAVENO - 78600.) * 2. / 13000.; + RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); + X[23] = (24.5e-18 * pow(59448.70e0 / WAVENO, 1.85) + RESON1) / 3.; + // 3s2 3p2 3P2 + // ELEV=223.157 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[24] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; + else + X[24] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; + // 3s2 3p2 3P1 + // ELEV=77.115 + if (WAVENO < ELIM - ELEV[25]) + break; + + // GLEV=3. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[25] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[25] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P0 + // ELEV=0.00 + if (WAVENO < ELIM - ELEV[26]) + break; + + // GLEV=1. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[26] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; + else + X[26] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; + break; + } + + // Si II 3s2 3p 2P3/2 + ELIM = 65747.55e0 + 287.45e0; + + while (1) + { + // 3s2 3p2 1S + // ELEV=15394.370 + if (WAVENO < ELIM - ELEV[22]) + break; + // GLEV=1. + EPS = (WAVENO - 70000.e0) * 2. / 6500.e0; + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); + X[22] += (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) * 2. / 3.; + // 3s2 3p2 1D + // ELEV=6298.850 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + EPS = (WAVENO - 78600.e0) * 2. / 13000.e0; + RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); + X[23] += (24.5e-18 * pow(59448.700e0 / WAVENO, 1.85) + RESON1) * 2. / 3.; + // 3s2 3p2 3P2 + // ELEV=223.157 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[24] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[24] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P1 + // ELEV=77.115 + if (WAVENO < ELIM - ELEV[25]) + break; + + // GLEV=3. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[25] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[25] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P0 + // ELEV=0.00 + if (WAVENO < ELIM - ELEV[26]) + break; + + // GLEV=1. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[26] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[26] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + break; + } + + // Si II 3s 3p2 4P1/2 + ELIM = 65747.5e0 + 42824.35e0; + + while (1) + { + // 3s3p3 1P + // ELEV=94000. + if (WAVENO < ELIM - ELEV[27]) + break; + + // GLEV=3. + DEGEN = 3.; + ZEFF2 = 9. / RYD * (ELIM - ELEV[27]); + X[27] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 3S + // guess + // ELEV=79664.0 + if (WAVENO < ELIM - ELEV[28]) + break; + + // GLEV=3. + DEGEN = 3.; + ZEFF2 = 9. / RYD * (ELIM - ELEV[28]); + X[28] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 1D + // guess + // ELEV=72000. + if (WAVENO < ELIM - ELEV[29]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[29]); + X[29] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 3P + // ELEV=56698.738 + if (WAVENO < ELIM - ELEV[30]) + break; + + // GLEV=12. + ZEFF2 = 9. / RYD * (ELIM - ELEV[30]); + X[30] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 2s2p3 3D + // ELEV=45303.310 + if (WAVENO < ELIM - ELEV[31]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[31]); + X[31] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 2s2p3 5S + // ELEV=33326.053 + if (WAVENO < ELIM - ELEV[32]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[32]); + X[32] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + break; + } + + ELIM = 65747.55e0; + GFACTOR = 6.; + + // N=5 TO INFINITY + aSi1op = FREQ3 * GFACTOR * 2. / 2. / (RYD * HCKT) * + (exp(-max(ELIM - RYD, ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (I = 0; I < 33; I++) + aSi1op += X[I] * BOLT[I]; + return aSi1op; +} + +double FE1OP(int J) +{ + /* + Cross-section time partition functions + This routine is based on R.L. Kurucz Atlas12 + */ + static double G[48] = {25., 35., 21., 15., 9., 35., 33., 21., 27., 49., 9., 21., + 27., 9., 9., 25., 33., 15., 35., 3., 5., 11., 15., 13., + 15., 9., 21., 15., 21., 25., 35., 9., 5., 45., 27., 21., + 15., 21., 15., 25., 21., 35., 5., 15., 45., 35., 55., 25.}; + static double E[48] = {500., 7500., 12500., 17500., 19000., 19500., 19500., + 21000., 22000., 23000., 23000., 24000., 24000., 24500., + 24500., 26000., 26500., 26500., 27000., 27500., 28500., + 29000., 29500., 29500., 29500., 30000., 31500., 31500., + 33500., 33500., 34000., 34500., 34500., 35000., 35500., + 37000., 37000., 37000., 38500., 40000., 40000., 41000., + 41000., 43000., 43000., 43000., 43000., 44000.}; + static double WNO[48] = {63500., 58500., 53500., 59500., 45000., 44500., 44500., + 43000., 58000., 41000., 54000., 40000., 40000., 57500., + 55500., 38000., 57500., 57500., 37000., 54500., 53500., + 55000., 34500., 34500., 34500., 34000., 32500., 32500., + 32500., 32500., 32000., 29500., 29500., 31000., 30500., + 29000., 27000., 54000., 27500., 24000., 47000., 23000., + 44000., 42000., 42000., 21000., 42000., 42000.}; + double BOLT, XSECT, WAVENO, FE1OPACITY, XXX; + int I; + + WAVENO = FREQ / CLIGHTcm; + if (WAVENO < 21000.) + return 0.; + FE1OPACITY = 0.; + for (I = 0; I < 48; I++) + { + BOLT = G[I] * exp(-E[I] * CLIGHTcm * HKT[J]); + if (WNO[I] < WAVENO) + { + XXX = ((WNO[I] + 3000. - WAVENO) / WNO[I] / .1); + XSECT = 3.e-18 / (1. + XXX * XXX * XXX * XXX); + } + else + XSECT = 0.; + FE1OPACITY += XSECT * BOLT; + } + return FE1OPACITY; +} + +double FE1OP_new(int J) +{ + /* + Cross-sections of Fe 1 photoionization time + This routine is based on data provided by Bautista + described in Bautista et al. 2017, A&A 606, 127 + */ + static double WN0 = 10000.000, WNSTEP = 20.000; + static int n_WN = 12001, n_Ebin = 78, first = 1; + static double Ebin[78], GCROSS[2401][78]; + double WAVENO, BOLT, FACTOR, kT_eV, fe1op; + int i_wn, i_en, i; + + if (first) + { + char path[512]; + int headlen; + char head[2048]; + float delta; + FILE *fe1op_data; + + strncpy(path, PATH, PATHLEN + 1); + strcat(path, DATAFILE_FE); + fe1op_data = fopen(path, "rb"); + + i = fread(&headlen, sizeof(int), 1, fe1op_data); + if (change_byte_order) + headlen = *(int *)ByteSwap((char *)&headlen, 4); + i = fread(head, 1, headlen, fe1op_data); + + i = fread(&delta, sizeof(float), 1, fe1op_data); + if (change_byte_order) + delta = *(float *)ByteSwap((char *)&delta, 4); + + i = fread(&n_Ebin, sizeof(int), 1, fe1op_data); + if (change_byte_order) + n_Ebin = *(int *)ByteSwap((char *)&n_Ebin, 4); + i = fread(Ebin, sizeof(double), n_Ebin, fe1op_data); + if (change_byte_order) + { + for (i_en = 0; i_en < n_Ebin; i_en++) + Ebin[i_en] = *(double *)ByteSwap((char *)(Ebin + i_en), 8); + } + + i = fread(&n_WN, sizeof(int), 1, fe1op_data); + if (change_byte_order) + n_WN = *(int *)ByteSwap((char *)&n_WN, 4); + + i = fread(&WN0, sizeof(double), 1, fe1op_data); + if (change_byte_order) + WN0 = *(double *)ByteSwap((char *)&WN0, 8); + + i = fread(&WNSTEP, sizeof(double), 1, fe1op_data); + if (change_byte_order) + WNSTEP = *(double *)ByteSwap((char *)&WNSTEP, 8); + + i = fread(GCROSS, sizeof(double), n_Ebin * n_WN, fe1op_data); + if (change_byte_order) + { + for (i_en = 0; i_en < n_Ebin; i_en++) + for (i_wn = 0; i_wn < n_WN; i_wn++) + GCROSS[i_en][i_wn] = *(double *)ByteSwap((char *)(GCROSS + i_wn * 78 + i_en), 8); + } + fclose(fe1op_data); + first = 0; + } + + WAVENO = FREQ / CLIGHTcm; + kT_eV = TK[J] / 1.602176565e-12; // Changing kT from erg/K to eV/K + if (WAVENO < WN0 || WAVENO > WN0 + WNSTEP * (n_WN - 1)) + return 0.; + i_wn = (WAVENO - WN0) / WNSTEP; + FACTOR = (WAVENO - WN0 - i_wn * WNSTEP) / WNSTEP; + fe1op = 0.e0; + for (i_en = 0; i_en < n_Ebin; i_en++) + { + BOLT = exp(-Ebin[i_en] / kT_eV); + fe1op += ((GCROSS[i_wn + 1][i_en] - GCROSS[i_wn][i_en]) * FACTOR + GCROSS[i_wn][i_en]) * BOLT; + } + return fe1op; /// PARTITION_FUNCTIONS[J][IXFE1]; +} + +double CHOP(int J) /* Cross-section for CH molecule */ +{ + static double CROSSCH[105][15] = + {{-38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, // 0.1 + -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000}, // 0.1 + {-32.727, -31.151, -30.133, -29.432, -28.925, -28.547, -28.257, // 0.2 + -28.030, -27.848, -27.701, -27.580, -27.479, -27.395, -27.322, -27.261}, // 0.2 + {-31.588, -30.011, -28.993, -28.290, -27.784, -27.405, -27.115, // 0.3 + -26.887, -26.705, -26.558, -26.437, -26.336, -26.251, -26.179, -26.117}, // 0.3 + {-30.407, -28.830, -27.811, -27.108, -26.601, -26.223, -25.932, // 0.4 + -25.705, -25.523, -25.376, -25.255, -25.154, -25.069, -24.997, -24.935}, // 0.4 + {-29.513, -27.937, -26.920, -26.218, -25.712, -25.334, -25.043, // 0.5 + -24.816, -24.635, -24.487, -24.366, -24.266, -24.181, -24.109, -24.047}, // 0.5 + {-28.910, -27.341, -26.327, -25.628, -25.123, -24.746, -24.457, // 0.6 + -24.230, -24.049, -23.902, -23.782, -23.681, -23.597, -23.525, -23.464}, // 0.6 + {-28.517, -26.961, -25.955, -25.261, -24.760, -24.385, -24.098, // 0.7 + -23.873, -23.694, -23.548, -23.429, -23.329, -23.245, -23.174, -23.113}, // 0.7 + {-28.213, -26.675, -25.680, -24.993, -24.497, -24.127, -23.843, // 0.8 + -23.620, -23.443, -23.299, -23.181, -23.082, -22.999, -22.929, -22.869}, // 0.8 + {-27.942, -26.427, -25.446, -24.769, -24.280, -23.915, -23.635, // 0.9 + -23.416, -23.241, -23.100, -22.983, -22.887, -22.805, -22.736, -22.677}, // 0.9 + {-27.706, -26.210, -25.241, -24.572, -24.088, -23.728, -23.451, // 1.0 + -23.235, -23.063, -22.923, -22.808, -22.713, -22.633, -22.565, -22.507}, // 1.0 + {-27.475, -26.000, -25.043, -24.382, -23.905, -23.548, -23.275, // 1.1 + -23.062, -22.891, -22.753, -22.640, -22.546, -22.467, -22.400, -22.343}, // 1.1 + {-27.221, -25.783, -24.844, -24.193, -23.723, -23.372, -23.102, // 1.2 + -22.892, -22.724, -22.588, -22.476, -22.384, -22.306, -22.240, -22.184}, // 1.2 + {-26.863, -25.506, -24.607, -23.979, -23.523, -23.182, -22.919, // 1.3 + -22.714, -22.550, -22.417, -22.309, -22.218, -22.142, -22.078, -22.023}, // 1.3 + {-26.685, -25.347, -24.457, -23.835, -23.382, -23.044, -22.784, // 1.4 + -22.580, -22.418, -22.286, -22.178, -22.089, -22.014, -21.950, -21.896}, // 1.4 + {-26.085, -24.903, -24.105, -23.538, -23.120, -22.805, -22.561, // 1.5 + -22.370, -22.217, -22.093, -21.991, -21.906, -21.835, -21.775, -21.723}, // 1.5 + {-25.902, -24.727, -23.936, -23.376, -22.964, -22.654, -22.415, // 1.6 + -22.227, -22.076, -21.955, -21.855, -21.772, -21.702, -21.644, -21.593}, // 1.6 + {-25.215, -24.196, -23.510, -23.019, -22.655, -22.378, -22.163, // 1.7 + -21.992, -21.855, -21.744, -21.653, -21.577, -21.513, -21.459, -21.412}, // 1.7 + {-24.914, -23.937, -23.284, -22.820, -22.475, -22.212, -22.007, // 1.8 + -21.845, -21.715, -21.609, -21.522, -21.449, -21.388, -21.336, -21.292}, // 1.8 + {-24.519, -23.637, -23.039, -22.606, -22.281, -22.030, -21.834, // 1.9 + -21.678, -21.552, -21.450, -21.365, -21.295, -21.236, -21.185, -21.142}, // 1.9 + {-24.086, -23.222, -22.650, -22.246, -21.948, -21.722, -21.546, // 2.0 + -21.407, -21.296, -21.205, -21.131, -21.070, -21.018, -20.974, -20.937}, // 2.0 + {-23.850, -23.018, -22.472, -22.088, -21.805, -21.590, -21.422, // 2.1 + -21.289, -21.182, -21.095, -21.024, -20.964, -20.914, -20.872, -20.835}, // 2.1 + {-23.136, -22.445, -21.994, -21.676, -21.440, -21.259, -21.117, // 2.2 + -21.004, -20.912, -20.837, -20.775, -20.723, -20.679, -20.642, -20.611}, // 2.2 + {-23.199, -22.433, -21.927, -21.573, -21.314, -21.119, -20.969, // 2.3 + -20.851, -20.758, -20.682, -20.621, -20.571, -20.529, -20.493, -20.463}, // 2.3 + {-22.696, -22.020, -21.585, -21.286, -21.071, -20.912, -20.791, // 2.4 + -20.697, -20.622, -20.563, -20.514, -20.475, -20.442, -20.414, -20.391}, // 2.4 + {-22.119, -21.557, -21.194, -20.943, -20.761, -20.624, -20.518, // 2.5 + -20.434, -20.367, -20.313, -20.268, -20.231, -20.201, -20.175, -20.153}, // 2.5 + {-21.855, -21.300, -20.931, -20.673, -20.485, -20.344, -20.235, // 2.6 + -20.151, -20.084, -20.031, -19.988, -19.953, -19.924, -19.900, -19.880}, // 2.6 + {-21.126, -20.673, -20.382, -20.184, -20.044, -19.943, -19.868, // 2.7 + -19.811, -19.769, -19.736, -19.710, -19.690, -19.674, -19.662, -19.652}, // 2.7 + {-20.502, -20.150, -19.922, -19.766, -19.657, -19.578, -19.520, // 2.8 + -19.478, -19.446, -19.422, -19.404, -19.390, -19.379, -19.371, -19.365}, // 2.8 + {-20.030, -19.724, -19.530, -19.399, -19.309, -19.245, -19.199, // 2.9 + -19.166, -19.142, -19.125, -19.112, -19.103, -19.096, -19.091, -19.088}, // 2.9 + {-19.640, -19.364, -19.189, -19.074, -18.996, -18.943, -18.906, // 3.0 + -18.881, -18.863, -18.852, -18.844, -18.839, -18.837, -18.836, -18.836}, // 3.0 + {-19.333, -19.092, -18.939, -18.838, -18.770, -18.725, -18.695, // 3.1 + -18.675, -18.662, -18.655, -18.651, -18.649, -18.649, -18.651, -18.653}, // 3.1 + {-19.070, -18.880, -18.756, -18.674, -18.621, -18.585, -18.562, // 3.2 + -18.548, -18.540, -18.536, -18.536, -18.537, -18.539, -18.542, -18.546}, // 3.2 + {-18.851, -18.708, -18.617, -18.558, -18.521, -18.498, -18.484, // 3.3 + -18.477, -18.475, -18.476, -18.478, -18.482, -18.487, -18.493, -18.498}, // 3.3 + {-18.709, -18.599, -18.533, -18.494, -18.471, -18.459, -18.454, // 3.4 + -18.454, -18.457, -18.462, -18.469, -18.476, -18.483, -18.490, -18.498}, // 3.4 + {-18.656, -18.572, -18.524, -18.497, -18.485, -18.480, -18.482, // 3.5 + -18.486, -18.493, -18.501, -18.510, -18.519, -18.527, -18.536, -18.544}, // 3.5 + {-18.670, -18.613, -18.582, -18.566, -18.561, -18.562, -18.568, // 3.6 + -18.575, -18.583, -18.592, -18.601, -18.610, -18.619, -18.627, -18.635}, // 3.6 + {-18.728, -18.700, -18.687, -18.683, -18.685, -18.691, -18.698, // 3.7 + -18.706, -18.715, -18.723, -18.731, -18.739, -18.745, -18.752, -18.758}, // 3.7 + {-18.839, -18.835, -18.836, -18.842, -18.849, -18.857, -18.865, // 3.8 + -18.872, -18.878, -18.883, -18.888, -18.892, -18.895, -18.898, -18.900}, // 3.8 + {-19.034, -19.041, -19.049, -19.057, -19.064, -19.069, -19.071, // 3.9 + -19.071, -19.070, -19.068, -19.065, -19.061, -19.058, -19.054, -19.051}, // 3.9 + {-19.372, -19.378, -19.382, -19.380, -19.372, -19.359, -19.341, // 4.0 + -19.321, -19.300, -19.280, -19.261, -19.243, -19.227, -19.212, -19.199}, // 4.0 + {-19.780, -19.777, -19.763, -19.732, -19.686, -19.631, -19.573, // 4.1 + -19.517, -19.465, -19.419, -19.379, -19.344, -19.314, -19.288, -19.265}, // 4.1 + {-20.151, -20.133, -20.087, -20.009, -19.911, -19.810, -19.715, // 4.2 + -19.631, -19.559, -19.497, -19.446, -19.402, -19.365, -19.333, -19.306}, // 4.2 + {-20.525, -20.454, -20.312, -20.138, -19.970, -19.825, -19.705, // 4.3 + -19.607, -19.528, -19.464, -19.411, -19.367, -19.330, -19.300, -19.274}, // 4.3 + {-20.869, -20.655, -20.366, -20.104, -19.894, -19.731, -19.604, // 4.4 + -19.505, -19.426, -19.363, -19.312, -19.271, -19.236, -19.208, -19.184}, // 4.4 + {-21.179, -20.768, -20.380, -20.081, -19.856, -19.686, -19.556, // 4.5 + -19.454, -19.375, -19.311, -19.260, -19.218, -19.184, -19.155, -19.131}, // 4.5 + {-21.167, -20.601, -20.206, -19.925, -19.719, -19.565, -19.447, // 4.6 + -19.355, -19.283, -19.226, -19.180, -19.143, -19.112, -19.087, -19.066}, // 4.6 + {-20.918, -20.348, -19.976, -19.720, -19.536, -19.401, -19.299, // 4.7 + -19.220, -19.159, -19.112, -19.073, -19.043, -19.018, -18.998, -18.981}, // 4.7 + {-20.753, -20.204, -19.847, -19.602, -19.427, -19.299, -19.203, // 4.8 + -19.129, -19.072, -19.028, -18.993, -18.965, -18.942, -18.924, -18.909}, // 4.8 + {-20.456, -19.987, -19.677, -19.460, -19.302, -19.186, -19.098, // 4.9 + -19.030, -18.978, -18.937, -18.904, -18.878, -18.857, -18.841, -18.827}, // 4.9 + {-20.154, -19.734, -19.461, -19.272, -19.136, -19.035, -18.960, // 5.0 + -18.902, -18.858, -18.824, -18.797, -18.775, -18.759, -18.745, -18.735}, // 5.0 + {-19.941, -19.544, -19.288, -19.114, -18.992, -18.903, -18.837, // 5.1 + -18.788, -18.751, -18.723, -18.701, -18.684, -18.671, -18.661, -18.654}, // 5.1 + {-19.657, -19.321, -19.104, -18.956, -18.853, -18.779, -18.724, // 5.2 + -18.684, -18.655, -18.632, -18.615, -18.602, -18.592, -18.585, -18.579}, // 5.2 + {-19.388, -19.109, -18.930, -18.810, -18.725, -18.664, -18.620, // 5.3 + -18.586, -18.562, -18.543, -18.529, -18.518, -18.510, -18.503, -18.498}, // 5.3 + {-19.201, -18.953, -18.794, -18.686, -18.611, -18.556, -18.515, // 5.4 + -18.485, -18.462, -18.446, -18.433, -18.423, -18.416, -18.410, -18.406}, // 5.4 + {-18.923, -18.719, -18.588, -18.500, -18.439, -18.396, -18.365, // 5.5 + -18.344, -18.328, -18.318, -18.311, -18.307, -18.304, -18.303, -18.302}, // 5.5 + {-18.614, -18.458, -18.361, -18.298, -18.258, -18.232, -18.216, // 5.6 + -18.206, -18.202, -18.201, -18.202, -18.205, -18.208, -18.213, -18.218}, // 5.6 + {-18.419, -18.295, -18.222, -18.178, -18.153, -18.139, -18.132, // 5.7 + -18.131, -18.133, -18.138, -18.143, -18.150, -18.157, -18.164, -18.172}, // 5.7 + {-18.296, -18.201, -18.148, -18.118, -18.101, -18.094, -18.091, // 5.8 + -18.093, -18.096, -18.101, -18.107, -18.113, -18.120, -18.126, -18.132}, // 5.8 + {-18.021, -17.992, -17.977, -17.970, -17.967, -17.968, -17.970, // 5.9 + -17.974, -17.978, -17.983, -17.989, -17.994, -18.000, -18.005, -18.011}, // 5.9 + {-17.694, -17.686, -17.686, -17.691, -17.698, -17.708, -17.718, // 6.0 + -17.729, -17.740, -17.750, -17.761, -17.771, -17.781, -17.790, -17.798}, // 6.0 + {-17.374, -17.384, -17.400, -17.420, -17.440, -17.462, -17.483, // 6.1 + -17.503, -17.523, -17.541, -17.558, -17.575, -17.590, -17.603, -17.616}, // 6.1 + {-17.169, -17.199, -17.230, -17.262, -17.293, -17.323, -17.351, // 6.2 + -17.378, -17.404, -17.427, -17.449, -17.469, -17.488, -17.505, -17.520}, // 6.2 + {-17.151, -17.184, -17.217, -17.250, -17.282, -17.313, -17.342, // 6.3 + -17.369, -17.395, -17.418, -17.440, -17.461, -17.480, -17.497, -17.513}, // 6.3 + {-17.230, -17.260, -17.290, -17.320, -17.348, -17.375, -17.401, // 6.4 + -17.425, -17.448, -17.469, -17.489, -17.508, -17.525, -17.541, -17.556}, // 6.4 + {-17.379, -17.403, -17.425, -17.446, -17.467, -17.486, -17.505, // 6.5 + -17.524, -17.541, -17.558, -17.574, -17.588, -17.602, -17.615, -17.627}, // 6.5 + {-17.596, -17.604, -17.609, -17.612, -17.616, -17.622, -17.628, // 6.6 + -17.636, -17.644, -17.652, -17.661, -17.670, -17.679, -17.687, -17.695}, // 6.6 + {-17.846, -17.823, -17.795, -17.770, -17.750, -17.735, -17.725, // 6.7 + -17.719, -17.716, -17.715, -17.716, -17.719, -17.722, -17.726, -17.730}, // 6.7 + {-18.089, -18.015, -17.942, -17.882, -17.836, -17.802, -17.777, // 6.8 + -17.760, -17.748, -17.740, -17.736, -17.734, -17.733, -17.734, -17.736}, // 6.8 + {-18.299, -18.156, -18.038, -17.947, -17.881, -17.833, -17.798, // 6.9 + -17.774, -17.757, -17.745, -17.738, -17.733, -17.730, -17.729, -17.729}, // 6.9 + {-18.441, -18.243, -18.096, -17.991, -17.915, -17.860, -17.821, // 7.0 + -17.792, -17.772, -17.757, -17.746, -17.738, -17.733, -17.730, -17.728}, // 7.0 + {-18.474, -18.262, -18.111, -18.004, -17.926, -17.869, -17.826, // 7.1 + -17.795, -17.771, -17.753, -17.740, -17.730, -17.722, -17.717, -17.713}, // 7.1 + {-18.387, -18.191, -18.053, -17.952, -17.878, -17.823, -17.782, // 7.2 + -17.752, -17.729, -17.711, -17.698, -17.689, -17.681, -17.676, -17.672}, // 7.2 + {-18.161, -17.990, -17.874, -17.793, -17.736, -17.696, -17.668, // 7.3 + -17.648, -17.634, -17.625, -17.619, -17.616, -17.614, -17.614, -17.615}, // 7.3 + {-17.908, -17.774, -17.690, -17.637, -17.604, -17.583, -17.572, // 7.4 + -17.567, -17.566, -17.568, -17.571, -17.576, -17.581, -17.587, -17.593}, // 7.4 + {-17.681, -17.589, -17.540, -17.515, -17.506, -17.505, -17.511, // 7.5 + -17.520, -17.530, -17.542, -17.554, -17.566, -17.578, -17.589, -17.600}, // 7.5 + {-17.647, -17.606, -17.584, -17.575, -17.573, -17.576, -17.582, // 7.6 + -17.589, -17.597, -17.605, -17.614, -17.623, -17.631, -17.639, -17.646}, // 7.6 + {-17.300, -17.291, -17.291, -17.297, -17.307, -17.319, -17.333, // 7.7 + -17.347, -17.361, -17.375, -17.389, -17.402, -17.415, -17.427, -17.438}, // 7.7 + {-16.786, -16.802, -16.825, -16.853, -16.883, -16.914, -16.944, // 7.8 + -16.974, -17.003, -17.030, -17.055, -17.079, -17.101, -17.122, -17.141}, // 7.8 + {-16.489, -16.533, -16.579, -16.625, -16.670, -16.713, -16.754, // 7.9 + -16.793, -16.830, -16.864, -16.896, -16.925, -16.952, -16.977, -17.000}, // 7.9 + {-16.694, -16.724, -16.756, -16.789, -16.823, -16.856, -16.888, // 8.0 + -16.919, -16.949, -16.976, -17.002, -17.026, -17.048, -17.069, -17.088}, // 8.0 + {-16.935, -16.951, -16.971, -16.993, -17.016, -17.040, -17.064, // 8.1 + -17.088, -17.111, -17.132, -17.153, -17.172, -17.190, -17.206, -17.222}, // 8.1 + {-17.200, -17.208, -17.220, -17.235, -17.251, -17.269, -17.286, // 8.2 + -17.304, -17.322, -17.338, -17.354, -17.369, -17.384, -17.397, -17.409}, // 8.2 + {-17.597, -17.591, -17.589, -17.590, -17.594, -17.600, -17.608, // 8.3 + -17.617, -17.626, -17.635, -17.645, -17.654, -17.662, -17.671, -17.679}, // 8.3 + {-18.166, -18.134, -18.107, -18.085, -18.068, -18.056, -18.047, // 8.4 + -18.041, -18.038, -18.036, -18.035, -18.035, -18.036, -18.038, -18.039}, // 8.4 + {-19.000, -18.917, -18.838, -18.770, -18.714, -18.669, -18.632, // 8.5 + -18.603, -18.579, -18.560, -18.545, -18.532, -18.522, -18.514, -18.507}, // 8.5 + {-20.313, -19.982, -19.754, -19.592, -19.472, -19.380, -19.309, // 8.6 + -19.253, -19.208, -19.172, -19.143, -19.119, -19.099, -19.083, -19.069}, // 8.6 + {-19.751, -19.611, -19.520, -19.461, -19.423, -19.398, -19.382, // 8.7 + -19.372, -19.366, -19.364, -19.363, -19.364, -19.366, -19.368, -19.371}, // 8.7 + {-19.581, -19.431, -19.337, -19.277, -19.240, -19.218, -19.207, // 8.8 + -19.202, -19.203, -19.207, -19.212, -19.220, -19.228, -19.236, -19.245}, // 8.8 + {-19.685, -19.506, -19.389, -19.311, -19.258, -19.222, -19.199, // 8.9 + -19.184, -19.175, -19.170, -19.168, -19.169, -19.171, -19.174, -19.177}, // 8.9 + {-19.977, -19.756, -19.606, -19.501, -19.425, -19.370, -19.330, // 9.0 + -19.300, -19.278, -19.262, -19.250, -19.241, -19.235, -19.230, -19.227}, // 9.0 + {-20.445, -20.158, -19.958, -19.815, -19.711, -19.633, -19.574, // 9.1 + -19.528, -19.493, -19.465, -19.442, -19.425, -19.410, -19.398, -19.389}, // 9.1 + {-20.980, -20.625, -20.391, -20.229, -20.110, -20.020, -19.949, // 9.2 + -19.892, -19.846, -19.807, -19.775, -19.748, -19.724, -19.704, -19.687}, // 9.2 + {-21.404, -21.023, -20.771, -20.594, -20.461, -20.358, -20.274, // 9.3 + -20.205, -20.148, -20.099, -20.058, -20.022, -19.991, -19.965, -19.942}, // 9.3 + {-21.309, -20.970, -20.753, -20.603, -20.495, -20.412, -20.348, // 9.4 + -20.295, -20.252, -20.215, -20.185, -20.158, -20.135, -20.115, -20.098}, // 9.4 + {-21.221, -20.906, -20.707, -20.574, -20.480, -20.412, -20.361, // 9.5 + -20.322, -20.292, -20.268, -20.249, -20.233, -20.221, -20.210, -20.201}, // 9.5 + {-21.441, -21.097, -20.878, -20.728, -20.623, -20.546, -20.489, // 9.6 + -20.446, -20.413, -20.387, -20.368, -20.352, -20.340, -20.330, -20.322}, // 9.6 + {-21.668, -21.305, -21.071, -20.911, -20.797, -20.713, -20.650, // 9.7 + -20.602, -20.565, -20.536, -20.514, -20.496, -20.481, -20.470, -20.460}, // 9.7 + {-21.926, -21.556, -21.316, -21.150, -21.031, -20.942, -20.874, // 9.8 + -20.822, -20.782, -20.750, -20.724, -20.704, -20.687, -20.674, -20.663}, // 9.8 + {-22.319, -21.937, -21.686, -21.510, -21.380, -21.282, -21.206, // 9.9 + -21.147, -21.099, -21.061, -21.031, -21.006, -20.985, -20.968, -20.954}, // 9.9 + {-22.969, -22.561, -22.288, -22.092, -21.945, -21.832, -21.743, // 10.0 + -21.672, -21.616, -21.570, -21.533, -21.503, -21.477, -21.457, -21.439}, // 10.0 + {-24.001, -23.527, -23.199, -22.957, -22.772, -22.629, -22.516, // 10.1 + -22.427, -22.355, -22.297, -22.250, -22.212, -22.180, -22.153, -22.131}, // 10.1 + {-24.233, -23.774, -23.477, -23.273, -23.128, -23.022, -22.943, // 10.2 + -22.883, -22.837, -22.802, -22.774, -22.752, -22.735, -22.721, -22.710}, // 10.2 + {-24.550, -23.913, -23.521, -23.266, -23.094, -22.976, -22.893, // 10.3 + -22.836, -22.796, -22.768, -22.750, -22.737, -22.730, -22.726, -22.725}, // 10.3 + {-24.301, -23.665, -23.274, -23.019, -22.848, -22.730, -22.648, // 10.4 + -22.591, -22.552, -22.525, -22.507, -22.495, -22.489, -22.485, -22.485}, // 10.4 + {-24.519, -23.883, -23.491, -23.237, -23.065, -22.948, -22.866, // 10.5 + -22.809, -22.770, -22.743, -22.724, -22.713, -22.706, -22.703, -22.702}}; // 10.5 + + double WAVENO, EVOLT, EN, TN, CROSSCHT[15], CHop; + int N, IT; + + WAVENO = FREQ / CLIGHTcm; + EVOLT = WAVENO / 8065.479e0; + N = EVOLT * 10.; + if (N < 20 || N >= 105) + return 0.; + if (T[J] >= 9000.) + return 0.; + + EN = N * 0.1; + for (IT = 0; IT < 15; IT++) + CROSSCHT[IT] = CROSSCH[N - 1][IT] + (CROSSCH[N][IT] - CROSSCH[N - 1][IT]) * (EVOLT - EN) / 0.1; + IT = (T[J] - 2000.) / 500.; + IT = max(IT, 0); + TN = (IT + 1) * 500. + 1500.; + CHop = pow10(CROSSCHT[IT] + (CROSSCHT[IT + 1] - CROSSCHT[IT]) * (T[J] - TN) / 500.); + return CHop * PARTITION_FUNCTIONS[J][IXCH]; +} + +double NHOP(int J) +{ + /* + Cross-sections of Fe 1 photoionization time + This routine is based on data provided by Phillip Stancil + */ + static double WL0, WLSTEP; + static int n_WL = 4701, n_Temp = 15, first = 1; + static float T_TBL[15]; + static double GCROSS[4701][15][3]; + double WAVE, factor_wl, factor_temp, f1, f2, NHop; + int i_wl, i_temp, i; + + if (first) + { + char path[512]; + FILE *NHop_data; + int headlen, n_etrans, ii; + char head[2048]; + float gauss_fwhm; + + strncpy(path, PATH, PATHLEN + 1); + strcat(path, DATAFILE_NH); + NHop_data = fopen(path, "rb"); + + i = fread(&headlen, sizeof(int), 1, NHop_data); + if (change_byte_order) + headlen = *(int *)ByteSwap((char *)&headlen, 4); + + i = fread(head, 1, headlen, NHop_data); + + i = fread(&gauss_fwhm, sizeof(float), 1, NHop_data); + if (change_byte_order) + gauss_fwhm = *(float *)ByteSwap((char *)&gauss_fwhm, 4); + + i = fread(&n_etrans, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_etrans = *(int *)ByteSwap((char *)&n_etrans, 4); + + i = fread(&n_Temp, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_Temp = *(int *)ByteSwap((char *)&n_Temp, 4); + + i = fread(&n_WL, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_WL = *(int *)ByteSwap((char *)&n_WL, 4); + + i = fread(&WL0, sizeof(double), 1, NHop_data); + if (change_byte_order) + WL0 = *(double *)ByteSwap((char *)&WL0, 8); + + i = fread(&WLSTEP, sizeof(double), 1, NHop_data); + if (change_byte_order) + WLSTEP = *(double *)ByteSwap((char *)&WLSTEP, 8); + + i = fread(T_TBL, sizeof(float), n_Temp, NHop_data); + if (change_byte_order) + { + for (i_temp = 0; i_temp < n_Temp; i_temp++) + T_TBL[i_temp] = *(float *)ByteSwap((char *)(T_TBL + i_temp), 4); + } + i = fread(GCROSS, sizeof(double), n_etrans * n_Temp * n_WL, NHop_data); + if (change_byte_order) + { + ii = 0; + for (i_wl = 0; i_wl < n_WL; i_wl++) + for (i_temp = 0; i_temp < n_Temp; i_temp++) + for (i = 0; i < 3; i++) + { + GCROSS[i_wl][i_temp][i] = *(double *)ByteSwap((char *)(GCROSS + ii), 4); + ii++; + } + } + fclose(NHop_data); + first = 0; + } + + WAVE = CLIGHT / FREQ; + if (WAVE < WL0 || WAVE > WL0 + WLSTEP * (n_WL - 1)) + return 0.; + if (T[J] < T_TBL[0] || T[J] > T_TBL[n_Temp - 1]) + return 0.; + + i_wl = (WAVE - WL0) / WLSTEP; + factor_wl = (WAVE - WL0 - i_wl * WLSTEP) / WLSTEP; + + for (i_temp = 0; i_temp < n_Temp - 1; i_temp++) + if (T_TBL[i_temp + 1] > T[J]) + break; + factor_temp = (T[J] - T_TBL[i_temp]) / (T_TBL[i_temp + 1] - T_TBL[i_temp]); + + f1 = (GCROSS[i_wl][i_temp + 1][0] - GCROSS[i_wl][i_temp][0]) * factor_temp + GCROSS[i_wl][i_temp][0]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][0] - GCROSS[i_wl + 1][i_temp][0]) * factor_temp + GCROSS[i_wl + 1][i_temp][0]; + NHop = (f2 - f1) * factor_wl + f1; + + f1 = (GCROSS[i_wl][i_temp + 1][1] - GCROSS[i_wl][i_temp][1]) * factor_temp + GCROSS[i_wl][i_temp][1]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][1] - GCROSS[i_wl + 1][i_temp][1]) * factor_temp + GCROSS[i_wl + 1][i_temp][1]; + NHop += (f2 - f1) * factor_wl + f1; + + factor_temp = (1. / T[J] - 1. / T_TBL[i_temp]) / (1. / T_TBL[i_temp + 1] - 1. / T_TBL[i_temp]); + f1 = (GCROSS[i_wl][i_temp + 1][2] - GCROSS[i_wl][i_temp][2]) * factor_temp + GCROSS[i_wl][i_temp][2]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][2] - GCROSS[i_wl + 1][i_temp][2]) * factor_temp + GCROSS[i_wl + 1][i_temp][2]; + NHop += pow10((f2 - f1) * factor_wl + f1); + + return NHop * PARTITION_FUNCTIONS[J][IXNH]; +} + +double OHOP(int J) +{ + static double CROSSOH[130][15] = + {{-30.855, -29.121, -27.976, -27.166, -26.566, -26.106, -25.742, // 2.1 + -25.448, -25.207, -25.006, -24.836, -24.691, -24.566, -24.457, -24.363}, // 2.1 + {-30.494, -28.760, -27.615, -26.806, -26.206, -25.745, -25.381, // 2.2 + -25.088, -24.846, -24.645, -24.475, -24.330, -24.205, -24.097, -24.002}, // 2.2 + {-30.157, -28.425, -27.280, -26.472, -25.872, -25.411, -25.048, // 2.3 + -24.754, -24.513, -24.312, -24.142, -23.997, -23.872, -23.764, -23.669}, // 2.3 + {-29.848, -28.117, -26.974, -26.165, -25.566, -25.105, -24.742, // 2.4 + -24.448, -24.207, -24.006, -23.836, -23.692, -23.567, -23.458, -23.364}, // 2.4 + {-29.567, -27.837, -26.693, -25.885, -25.286, -24.826, -24.462, // 2.5 + -24.169, -23.928, -23.727, -23.557, -23.412, -23.287, -23.179, -23.084}, // 2.5 + {-29.307, -27.578, -26.436, -25.628, -25.029, -24.569, -24.205, // 2.6 + -23.912, -23.671, -23.470, -23.300, -23.155, -23.031, -22.922, -22.828}, // 2.6 + {-29.068, -27.341, -26.199, -25.391, -24.792, -24.332, -23.969, // 2.7 + -23.676, -23.435, -23.234, -23.064, -22.920, -22.795, -22.687, -22.592}, // 2.7 + {-28.820, -27.115, -25.978, -25.172, -24.574, -24.115, -23.752, // 2.8 + -23.459, -23.218, -23.017, -22.848, -22.703, -22.579, -22.470, -22.376}, // 2.8 + {-28.540, -26.891, -25.768, -24.968, -24.372, -23.914, -23.552, // 2.9 + -23.259, -23.019, -22.818, -22.649, -22.504, -22.380, -22.272, -22.177}, // 2.9 + {-28.275, -26.681, -25.574, -24.779, -24.186, -23.729, -23.368, // 3.0 + -23.076, -22.836, -22.636, -22.467, -22.322, -22.198, -22.090, -21.996}, // 3.0 + {-27.993, -26.470, -25.388, -24.602, -24.014, -23.560, -23.200, // 3.1 + -22.909, -22.669, -22.470, -22.301, -22.157, -22.033, -21.925, -21.831}, // 3.1 + {-27.698, -26.252, -25.204, -24.433, -23.851, -23.401, -23.043, // 3.2 + -22.754, -22.515, -22.316, -22.148, -22.005, -21.881, -21.773, -21.679}, // 3.2 + {-27.398, -26.026, -25.019, -24.267, -23.696, -23.251, -22.896, // 3.3 + -22.609, -22.372, -22.174, -22.007, -21.864, -21.741, -21.634, -21.540}, // 3.3 + {-27.100, -25.791, -24.828, -24.102, -23.543, -23.106, -22.756, // 3.4 + -22.472, -22.238, -22.041, -21.875, -21.733, -21.611, -21.504, -21.411}, // 3.4 + {-26.807, -25.549, -24.631, -23.933, -23.391, -22.964, -22.621, // 3.5 + -22.341, -22.109, -21.915, -21.751, -21.610, -21.488, -21.383, -21.290}, // 3.5 + {-26.531, -25.310, -24.431, -23.761, -23.238, -22.823, -22.488, // 3.6 + -22.214, -21.986, -21.795, -21.633, -21.494, -21.374, -21.269, -21.178}, // 3.6 + {-26.239, -25.066, -24.225, -23.585, -23.082, -22.681, -22.356, // 3.7 + -22.089, -21.866, -21.679, -21.520, -21.383, -21.265, -21.162, -21.072}, // 3.7 + {-25.945, -24.824, -24.017, -23.405, -22.923, -22.538, -22.223, // 3.8 + -21.964, -21.748, -21.565, -21.410, -21.276, -21.160, -21.059, -20.970}, // 3.8 + {-25.663, -24.587, -23.810, -23.222, -22.761, -22.391, -22.088, // 3.9 + -21.838, -21.629, -21.452, -21.300, -21.170, -21.057, -20.958, -20.872}, // 3.9 + {-25.372, -24.350, -23.603, -23.038, -22.596, -22.241, -21.950, // 4.0 + -21.710, -21.508, -21.337, -21.190, -21.064, -20.954, -20.858, -20.774}, // 4.0 + {-25.076, -24.111, -23.396, -22.853, -22.429, -22.088, -21.809, // 4.1 + -21.578, -21.384, -21.220, -21.078, -20.957, -20.851, -20.758, -20.676}, // 4.1 + {-24.779, -23.870, -23.189, -22.669, -22.261, -21.934, -21.667, // 4.2 + -21.445, -21.259, -21.101, -20.965, -20.848, -20.746, -20.656, -20.578}, // 4.2 + {-24.486, -23.629, -22.983, -22.486, -22.095, -21.781, -21.524, // 4.3 + -21.311, -21.132, -20.980, -20.850, -20.737, -20.639, -20.553, -20.478}, // 4.3 + {-24.183, -23.382, -22.774, -22.302, -21.928, -21.627, -21.381, // 4.4 + -21.177, -21.005, -20.859, -20.734, -20.625, -20.531, -20.449, -20.376}, // 4.4 + {-23.867, -23.127, -22.561, -22.116, -21.761, -21.474, -21.238, // 4.5 + -21.043, -20.878, -20.738, -20.617, -20.513, -20.423, -20.344, -20.274}, // 4.5 + {-23.538, -22.862, -22.340, -21.926, -21.592, -21.320, -21.096, // 4.6 + -20.909, -20.751, -20.617, -20.502, -20.402, -20.315, -20.239, -20.172}, // 4.6 + {-23.234, -22.604, -22.120, -21.734, -21.422, -21.166, -20.953, // 4.7 + -20.776, -20.625, -20.497, -20.387, -20.291, -20.208, -20.135, -20.071}, // 4.7 + {-22.934, -22.347, -21.898, -21.541, -21.250, -21.010, -20.811, // 4.8 + -20.643, -20.500, -20.378, -20.273, -20.182, -20.102, -20.033, -19.971}, // 4.8 + {-22.637, -22.092, -21.676, -21.345, -21.075, -20.853, -20.666, // 4.9 + -20.508, -20.374, -20.259, -20.159, -20.073, -19.997, -19.931, -19.872}, // 4.9 + {-22.337, -21.835, -21.452, -21.147, -20.899, -20.693, -20.520, // 5.0 + -20.373, -20.247, -20.139, -20.046, -19.964, -19.892, -19.830, -19.774}, // 5.0 + {-22.049, -21.584, -21.230, -20.950, -20.721, -20.531, -20.372, // 5.1 + -20.236, -20.119, -20.019, -19.931, -19.855, -19.788, -19.729, -19.676}, // 5.1 + {-21.768, -21.337, -21.011, -20.754, -20.544, -20.370, -20.223, // 5.2 + -20.098, -19.991, -19.898, -19.817, -19.746, -19.683, -19.628, -19.579}, // 5.2 + {-21.494, -21.096, -20.796, -20.559, -20.367, -20.208, -20.074, // 5.3 + -19.960, -19.861, -19.776, -19.701, -19.636, -19.578, -19.527, -19.482}, // 5.3 + {-21.233, -20.861, -20.585, -20.368, -20.193, -20.048, -19.926, // 5.4 + -19.821, -19.732, -19.654, -19.586, -19.526, -19.473, -19.426, -19.384}, // 5.4 + {-20.983, -20.635, -20.380, -20.181, -20.021, -19.889, -19.778, // 5.5 + -19.683, -19.602, -19.531, -19.469, -19.415, -19.367, -19.324, -19.286}, // 5.5 + {-20.743, -20.418, -20.182, -19.999, -19.853, -19.733, -19.633, // 5.6 + -19.547, -19.474, -19.410, -19.354, -19.305, -19.261, -19.223, -19.189}, // 5.6 + {-20.515, -20.210, -19.991, -19.824, -19.690, -19.581, -19.490, // 5.7 + -19.413, -19.347, -19.290, -19.240, -19.196, -19.157, -19.122, -19.092}, // 5.7 + {-20.297, -20.011, -19.808, -19.654, -19.532, -19.434, -19.352, // 5.8 + -19.282, -19.223, -19.172, -19.127, -19.088, -19.054, -19.023, -18.996}, // 5.8 + {-20.090, -19.822, -19.633, -19.491, -19.381, -19.291, -19.218, // 5.9 + -19.156, -19.103, -19.057, -19.018, -18.983, -18.952, -18.925, -18.901}, // 5.9 + {-19.893, -19.642, -19.467, -19.337, -19.236, -19.155, -19.089, // 6.0 + -19.034, -18.987, -18.946, -18.912, -18.881, -18.854, -18.831, -18.810}, // 6.0 + {-19.705, -19.472, -19.309, -19.190, -19.098, -19.025, -18.966, // 6.1 + -18.917, -18.876, -18.840, -18.810, -18.783, -18.760, -18.739, -18.721}, // 6.1 + {-19.527, -19.310, -19.161, -19.051, -18.968, -18.903, -18.851, // 6.2 + -18.807, -18.771, -18.740, -18.713, -18.690, -18.670, -18.653, -18.637}, // 6.2 + {-19.357, -19.159, -19.022, -18.922, -18.847, -18.789, -18.743, // 6.3 + -18.704, -18.673, -18.646, -18.623, -18.603, -18.586, -18.571, -18.558}, // 6.3 + {-19.195, -19.016, -18.892, -18.803, -18.736, -18.684, -18.643, // 6.4 + -18.610, -18.583, -18.560, -18.540, -18.523, -18.509, -18.496, -18.485}, // 6.4 + {-19.042, -18.883, -18.772, -18.693, -18.634, -18.589, -18.553, // 6.5 + -18.525, -18.501, -18.481, -18.465, -18.451, -18.438, -18.428, -18.419}, // 6.5 + {-18.894, -18.758, -18.662, -18.593, -18.542, -18.503, -18.473, // 6.6 + -18.448, -18.428, -18.412, -18.398, -18.386, -18.376, -18.367, -18.359}, // 6.6 + {-18.752, -18.639, -18.559, -18.501, -18.458, -18.426, -18.400, // 6.7 + -18.380, -18.363, -18.350, -18.338, -18.328, -18.320, -18.313, -18.306}, // 6.7 + {-18.611, -18.523, -18.460, -18.415, -18.381, -18.355, -18.334, // 6.8 + -18.318, -18.304, -18.293, -18.284, -18.276, -18.269, -18.263, -18.258}, // 6.8 + {-18.471, -18.408, -18.362, -18.329, -18.304, -18.285, -18.269, // 6.9 + -18.257, -18.247, -18.238, -18.231, -18.224, -18.219, -18.214, -18.210}, // 6.9 + {-18.330, -18.290, -18.261, -18.239, -18.223, -18.211, -18.201, // 7.0 + -18.192, -18.185, -18.179, -18.174, -18.169, -18.165, -18.162, -18.159}, // 7.0 + {-18.190, -18.168, -18.154, -18.143, -18.135, -18.129, -18.124, // 7.1 + -18.120, -18.116, -18.112, -18.109, -18.106, -18.104, -18.102, -18.100}, // 7.1 + {-18.055, -18.047, -18.043, -18.042, -18.040, -18.039, -18.039, // 7.2 + -18.038, -18.037, -18.036, -18.035, -18.034, -18.033, -18.033, -18.032}, // 7.2 + {-17.929, -17.931, -17.935, -17.939, -17.943, -17.946, -17.948, // 7.3 + -17.950, -17.952, -17.953, -17.955, -17.956, -17.957, -17.958, -17.959}, // 7.3 + {-17.818, -17.826, -17.834, -17.842, -17.849, -17.855, -17.860, // 7.4 + -17.865, -17.869, -17.872, -17.875, -17.878, -17.881, -17.883, -17.886}, // 7.4 + {-17.724, -17.736, -17.747, -17.758, -17.767, -17.775, -17.782, // 7.5 + -17.788, -17.793, -17.798, -17.803, -17.807, -17.811, -17.815, -17.819}, // 7.5 + {-17.651, -17.665, -17.678, -17.690, -17.701, -17.710, -17.718, // 7.6 + -17.725, -17.732, -17.738, -17.744, -17.749, -17.755, -17.760, -17.765}, // 7.6 + {-17.601, -17.615, -17.629, -17.642, -17.653, -17.663, -17.672, // 7.7 + -17.680, -17.688, -17.695, -17.701, -17.708, -17.714, -17.720, -17.726}, // 7.7 + {-17.572, -17.587, -17.602, -17.614, -17.626, -17.636, -17.645, // 7.8 + -17.654, -17.662, -17.670, -17.677, -17.684, -17.691, -17.698, -17.704}, // 7.8 + {-17.565, -17.581, -17.595, -17.607, -17.619, -17.629, -17.638, // 7.9 + -17.647, -17.656, -17.664, -17.671, -17.679, -17.686, -17.693, -17.700}, // 7.9 + {-17.580, -17.594, -17.608, -17.620, -17.630, -17.640, -17.650, // 8.0 + -17.658, -17.667, -17.675, -17.682, -17.690, -17.697, -17.704, -17.711}, // 8.0 + {-17.613, -17.626, -17.639, -17.649, -17.659, -17.669, -17.677, // 8.1 + -17.686, -17.694, -17.701, -17.709, -17.716, -17.723, -17.730, -17.737}, // 8.1 + {-17.663, -17.675, -17.685, -17.695, -17.703, -17.711, -17.719, // 8.2 + -17.727, -17.734, -17.741, -17.748, -17.755, -17.761, -17.768, -17.774}, // 8.2 + {-17.728, -17.737, -17.745, -17.752, -17.759, -17.766, -17.772, // 8.3 + -17.778, -17.785, -17.791, -17.797, -17.803, -17.808, -17.814, -17.820}, // 8.3 + {-17.803, -17.809, -17.814, -17.818, -17.823, -17.828, -17.832, // 8.4 + -17.837, -17.842, -17.847, -17.852, -17.856, -17.861, -17.866, -17.871}, // 8.4 + {-17.884, -17.886, -17.888, -17.889, -17.891, -17.893, -17.896, // 8.5 + -17.899, -17.902, -17.905, -17.908, -17.912, -17.915, -17.919, -17.922}, // 8.5 + {-17.966, -17.964, -17.961, -17.959, -17.958, -17.958, -17.958, // 8.6 + -17.959, -17.960, -17.961, -17.963, -17.964, -17.966, -17.968, -17.970}, // 8.6 + {-18.040, -18.034, -18.028, -18.023, -18.019, -18.016, -18.013, // 8.7 + -18.012, -18.010, -18.010, -18.009, -18.009, -18.009, -18.009, -18.010}, // 8.7 + {-18.096, -18.087, -18.078, -18.071, -18.065, -18.059, -18.055, // 8.8 + -18.051, -18.047, -18.045, -18.042, -18.040, -18.039, -18.037, -18.036}, // 8.8 + {-18.125, -18.115, -18.105, -18.097, -18.089, -18.082, -18.076, // 8.9 + -18.070, -18.065, -18.061, -18.057, -18.053, -18.051, -18.048, -18.046}, // 8.9 + {-18.120, -18.112, -18.103, -18.095, -18.087, -18.079, -18.072, // 9.0 + -18.066, -18.060, -18.055, -18.050, -18.046, -18.042, -18.039, -18.036}, // 9.0 + {-18.083, -18.078, -18.071, -18.064, -18.057, -18.050, -18.044, // 9.1 + -18.037, -18.032, -18.026, -18.022, -18.017, -18.014, -18.010, -18.007}, // 9.1 + {-18.025, -18.022, -18.017, -18.012, -18.006, -18.000, -17.994, // 9.2 + -17.989, -17.984, -17.979, -17.975, -17.971, -17.968, -17.965, -17.963}, // 9.2 + {-17.957, -17.955, -17.952, -17.948, -17.943, -17.938, -17.934, // 9.3 + -17.929, -17.925, -17.922, -17.918, -17.916, -17.913, -17.911, -17.910}, // 9.3 + {-17.890, -17.889, -17.886, -17.882, -17.879, -17.875, -17.871, // 9.4 + -17.867, -17.864, -17.862, -17.860, -17.858, -17.857, -17.856, -17.855}, // 9.4 + {-17.831, -17.829, -17.826, -17.822, -17.819, -17.815, -17.812, // 9.5 + -17.810, -17.807, -17.806, -17.804, -17.803, -17.803, -17.803, -17.803}, // 9.5 + {-17.786, -17.782, -17.777, -17.773, -17.769, -17.766, -17.763, // 9.6 + -17.761, -17.759, -17.758, -17.757, -17.757, -17.757, -17.758, -17.759}, // 9.6 + {-17.753, -17.747, -17.741, -17.735, -17.731, -17.727, -17.724, // 9.7 + -17.722, -17.721, -17.720, -17.720, -17.720, -17.721, -17.722, -17.724}, // 9.7 + {-17.733, -17.724, -17.716, -17.709, -17.703, -17.699, -17.696, // 9.8 + -17.694, -17.693, -17.692, -17.692, -17.693, -17.694, -17.695, -17.697}, // 9.8 + {-17.723, -17.711, -17.700, -17.691, -17.685, -17.680, -17.676, // 9.9 + -17.674, -17.673, -17.672, -17.673, -17.673, -17.675, -17.676, -17.678}, // 9.9 + {-17.718, -17.702, -17.689, -17.679, -17.672, -17.667, -17.663, // 10.0 + -17.660, -17.659, -17.659, -17.659, -17.660, -17.661, -17.663, -17.665}, // 10.0 + {-17.713, -17.695, -17.681, -17.670, -17.662, -17.656, -17.653, // 10.1 + -17.650, -17.649, -17.649, -17.649, -17.650, -17.651, -17.653, -17.655}, // 10.1 + {-17.705, -17.686, -17.671, -17.660, -17.652, -17.647, -17.643, // 10.2 + -17.641, -17.640, -17.640, -17.640, -17.641, -17.643, -17.645, -17.647}, // 10.2 + {-17.690, -17.671, -17.657, -17.647, -17.640, -17.635, -17.632, // 10.3 + -17.630, -17.630, -17.630, -17.631, -17.632, -17.634, -17.636, -17.639}, // 10.3 + {-17.667, -17.649, -17.637, -17.629, -17.623, -17.619, -17.618, // 10.4 + -17.617, -17.617, -17.618, -17.619, -17.621, -17.623, -17.626, -17.628}, // 10.4 + {-17.635, -17.621, -17.611, -17.605, -17.601, -17.600, -17.599, // 10.5 + -17.599, -17.601, -17.602, -17.604, -17.607, -17.609, -17.612, -17.615}, // 10.5 + {-17.596, -17.585, -17.579, -17.576, -17.575, -17.575, -17.576, // 10.6 + -17.578, -17.580, -17.582, -17.585, -17.588, -17.591, -17.595, -17.598}, // 10.6 + {-17.550, -17.544, -17.542, -17.542, -17.544, -17.546, -17.548, // 10.7 + -17.552, -17.555, -17.558, -17.562, -17.566, -17.570, -17.573, -17.577}, // 10.7 + {-17.501, -17.500, -17.501, -17.504, -17.508, -17.513, -17.517, // 10.8 + -17.521, -17.526, -17.530, -17.535, -17.539, -17.544, -17.548, -17.553}, // 10.8 + {-17.449, -17.452, -17.457, -17.463, -17.470, -17.476, -17.482, // 10.9 + -17.488, -17.493, -17.499, -17.504, -17.509, -17.514, -17.519, -17.524}, // 10.9 + {-17.396, -17.403, -17.412, -17.420, -17.429, -17.437, -17.444, // 11.0 + -17.451, -17.458, -17.464, -17.470, -17.476, -17.481, -17.487, -17.492}, // 11.0 + {-17.344, -17.355, -17.366, -17.377, -17.387, -17.396, -17.405, // 11.1 + -17.413, -17.420, -17.427, -17.434, -17.440, -17.446, -17.452, -17.458}, // 11.1 + {-17.295, -17.307, -17.321, -17.333, -17.345, -17.355, -17.365, // 11.2 + -17.373, -17.382, -17.389, -17.397, -17.404, -17.410, -17.417, -17.423}, // 11.2 + {-17.249, -17.264, -17.278, -17.292, -17.304, -17.316, -17.326, // 11.3 + -17.335, -17.344, -17.352, -17.360, -17.368, -17.375, -17.382, -17.389}, // 11.3 + {-17.209, -17.225, -17.241, -17.255, -17.268, -17.280, -17.291, // 11.4 + -17.301, -17.310, -17.319, -17.327, -17.335, -17.343, -17.350, -17.357}, // 11.4 + {-17.177, -17.194, -17.210, -17.225, -17.239, -17.251, -17.262, // 11.5 + -17.272, -17.282, -17.291, -17.300, -17.308, -17.316, -17.324, -17.331}, // 11.5 + {-17.154, -17.172, -17.189, -17.204, -17.218, -17.230, -17.242, // 11.6 + -17.252, -17.262, -17.272, -17.280, -17.289, -17.298, -17.306, -17.314}, // 11.6 + {-17.144, -17.162, -17.179, -17.194, -17.208, -17.220, -17.232, // 11.7 + -17.242, -17.253, -17.262, -17.271, -17.280, -17.289, -17.297, -17.306}, // 11.7 + {-17.146, -17.164, -17.181, -17.196, -17.210, -17.222, -17.234, // 11.8 + -17.245, -17.255, -17.265, -17.274, -17.283, -17.292, -17.301, -17.309}, // 11.8 + {-17.163, -17.180, -17.197, -17.212, -17.225, -17.237, -17.249, // 11.9 + -17.260, -17.270, -17.280, -17.289, -17.298, -17.307, -17.316, -17.325}, // 11.9 + {-17.193, -17.211, -17.227, -17.241, -17.254, -17.266, -17.277, // 12.0 + -17.288, -17.298, -17.308, -17.317, -17.327, -17.336, -17.345, -17.353}, // 12.0 + {-17.239, -17.256, -17.271, -17.284, -17.297, -17.309, -17.320, // 12.1 + -17.330, -17.340, -17.350, -17.359, -17.369, -17.378, -17.387, -17.395}, // 12.1 + {-17.299, -17.315, -17.329, -17.342, -17.354, -17.365, -17.376, // 12.2 + -17.386, -17.396, -17.405, -17.415, -17.424, -17.433, -17.442, -17.451}, // 12.2 + {-17.373, -17.388, -17.402, -17.414, -17.425, -17.436, -17.446, // 12.3 + -17.456, -17.466, -17.475, -17.484, -17.493, -17.502, -17.511, -17.520}, // 12.3 + {-17.462, -17.476, -17.489, -17.500, -17.511, -17.521, -17.531, // 12.4 + -17.541, -17.550, -17.559, -17.569, -17.578, -17.587, -17.595, -17.604}, // 12.4 + {-17.567, -17.581, -17.592, -17.603, -17.613, -17.623, -17.632, // 12.5 + -17.641, -17.651, -17.660, -17.669, -17.678, -17.686, -17.695, -17.704}, // 12.5 + {-17.689, -17.701, -17.712, -17.722, -17.732, -17.741, -17.750, // 12.6 + -17.759, -17.768, -17.777, -17.786, -17.795, -17.803, -17.812, -17.821}, // 12.6 + {-17.829, -17.840, -17.851, -17.860, -17.869, -17.878, -17.887, // 12.7 + -17.896, -17.904, -17.913, -17.922, -17.930, -17.939, -17.948, -17.956}, // 12.7 + {-17.988, -18.000, -18.010, -18.019, -18.028, -18.036, -18.045, // 12.8 + -18.053, -18.062, -18.070, -18.079, -18.087, -18.096, -18.104, -18.112}, // 12.8 + {-18.171, -18.183, -18.192, -18.201, -18.210, -18.218, -18.227, // 12.9 + -18.235, -18.243, -18.252, -18.260, -18.268, -18.277, -18.285, -18.293}, // 12.9 + {-18.381, -18.393, -18.403, -18.413, -18.422, -18.430, -18.438, // 13.0 + -18.447, -18.455, -18.463, -18.471, -18.479, -18.487, -18.495, -18.503}, // 13.0 + {-18.625, -18.638, -18.650, -18.660, -18.669, -18.678, -18.687, // 13.1 + -18.695, -18.703, -18.711, -18.719, -18.726, -18.734, -18.742, -18.750}, // 13.1 + {-18.912, -18.929, -18.943, -18.955, -18.966, -18.975, -18.984, // 13.2 + -18.993, -19.001, -19.008, -19.016, -19.023, -19.031, -19.038, -19.045}, // 13.2 + {-19.260, -19.283, -19.303, -19.320, -19.333, -19.345, -19.355, // 13.3 + -19.364, -19.372, -19.380, -19.387, -19.394, -19.400, -19.407, -19.413}, // 13.3 + {-19.704, -19.740, -19.771, -19.796, -19.816, -19.832, -19.845, // 13.4 + -19.855, -19.863, -19.870, -19.876, -19.882, -19.887, -19.892, -19.897}, // 13.4 + {-20.339, -20.386, -20.424, -20.454, -20.476, -20.492, -20.502, // 13.5 + -20.509, -20.513, -20.516, -20.518, -20.520, -20.521, -20.523, -20.524}, // 13.5 + {-21.052, -21.075, -21.093, -21.105, -21.114, -21.120, -21.123, // 13.6 + -21.125, -21.126, -21.127, -21.128, -21.130, -21.131, -21.133, -21.135}, // 13.6 + {-21.174, -21.203, -21.230, -21.255, -21.278, -21.299, -21.320, // 13.7 + -21.339, -21.357, -21.375, -21.392, -21.408, -21.424, -21.439, -21.454}, // 13.7 + {-21.285, -21.317, -21.346, -21.372, -21.395, -21.416, -21.435, // 13.8 + -21.452, -21.468, -21.483, -21.497, -21.511, -21.524, -21.536, -21.548}, // 13.8 + {-21.396, -21.429, -21.459, -21.486, -21.511, -21.532, -21.551, // 13.9 + -21.569, -21.585, -21.600, -21.614, -21.627, -21.640, -21.652, -21.663}, // 13.9 + {-21.516, -21.549, -21.580, -21.609, -21.635, -21.658, -21.678, // 14.0 + -21.696, -21.713, -21.728, -21.742, -21.755, -21.767, -21.779, -21.790}, // 14.0 + {-21.651, -21.681, -21.711, -21.738, -21.763, -21.785, -21.804, // 14.1 + -21.821, -21.837, -21.851, -21.864, -21.876, -21.887, -21.898, -21.908}, // 14.1 + {-21.810, -21.831, -21.853, -21.874, -21.893, -21.910, -21.925, // 14.2 + -21.938, -21.950, -21.961, -21.971, -21.980, -21.989, -21.998, -22.006}, // 14.2 + {-22.009, -22.016, -22.026, -22.037, -22.048, -22.058, -22.066, // 14.3 + -22.074, -22.081, -22.088, -22.094, -22.099, -22.105, -22.111, -22.117}, // 14.3 + {-22.353, -22.317, -22.296, -22.284, -22.276, -22.270, -22.266, // 14.4 + -22.262, -22.260, -22.258, -22.257, -22.257, -22.257, -22.258, -22.259}, // 14.4 + {-22.705, -22.609, -22.552, -22.515, -22.488, -22.468, -22.451, // 14.5 + 5 - 22.438, -22.427, -22.418, -22.410, -22.405, -22.400, -22.397, -22.395}, // 14.5 + {-22.889, -22.791, -22.731, -22.690, -22.659, -22.634, -22.612, // 14.6 + -22.594, -22.579, -22.566, -22.555, -22.546, -22.539, -22.533, -22.528}, // 14.6 + {-23.211, -23.109, -23.041, -22.989, -22.945, -22.906, -22.872, // 14.7 + -22.842, -22.816, -22.793, -22.774, -22.757, -22.743, -22.732, -22.722}, // 14.7 + {-25.312, -24.669, -24.250, -23.959, -23.746, -23.587, -23.463, // 14.8 + -23.366, -23.288, -23.225, -23.173, -23.131, -23.095, -23.066, -23.041}, // 14.8 + {-25.394, -24.752, -24.333, -24.041, -23.829, -23.669, -23.546, // 14.9 + -23.449, -23.371, -23.308, -23.256, -23.214, -23.178, -23.149, -23.124}, // 14.9 + {-25.430, -24.787, -24.369, -24.077, -23.865, -23.705, -23.582, // 15.0 + -23.484, -23.407, -23.344, -23.292, -23.249, -23.214, -23.185, -23.160}}; // 15.0 + + double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; + int N, IT; + + WAVENO = FREQ / CLIGHTcm; + EVOLT = WAVENO / 8065.479e0; + N = EVOLT * 10. - 20.; + if (N <= 0 || N >= 130) + return 0.; + if (T[J] >= 9000.) + return 0.; + + EN = N * 0.1 + 2.; + for (IT = 0; IT < 15; IT++) + CROSSOHT[IT] = CROSSOH[N - 1][IT] + (CROSSOH[N][IT] - CROSSOH[N - 1][IT]) * (EVOLT - EN) / 0.1; + IT = (T[J] - 2000.) / 500.; + IT = max(IT, 0); + TN = (IT + 1) * 500. + 1500.; + OHop = pow10(CROSSOHT[IT] + (CROSSOHT[IT + 1] - CROSSOHT[IT]) * (T[J] - TN) / 500.); + return OHop * PARTITION_FUNCTIONS[J][IXOH]; +} + +void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ +{ + int J; + + if (PATHLEN > 0) + { + for (J = 0; J < NRHOX; J++) + { + acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP_new(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + NHOP(J) * FRACT[J][IXNH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; + } + } + else + { + for (J = 0; J < NRHOX; J++) + { + acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; + } + } + return; +} + +double N1OP(int J) /* Cross-section */ +{ + double C1130, C1020, X1130, X1020, X853; + + C1130 = 6. * exp(-3.575 / TKEV[J]); + C1020 = 10. * exp(-2.384 / TKEV[J]); + X1130 = 0.; + X1020 = 0.; + X853 = 0.; + if (FREQ >= 3.517915e15) + X853 = SEATON(3.517915e15, 1.142e-17, 2.0, 4.29); + if (FREQ >= 2.941534e15) + X1020 = SEATON(2.941534e15, 4.410e-18, 1.5, 3.85); + if (FREQ >= 2.653317e15) + X1130 = SEATON(2.653317e15, 4.200e-18, 1.5, 4.34); + return X853 * 4. + X1020 * C1020 + X1130 * C1130; +} + +double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + return (FREQ >= 3.28805e15) ? 9. * SEATON(3.28805e15, 2.94e-18, 1., 2.66) : 0; +} + +double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + double C1169, X1169, X824, XXX; + + C1169 = 6. * exp(-4.43 / TKEV[J]); + X1169 = 0.; + X824 = 0.; + + if (FREQ >= 3.635492E15) + X824 = SEATON(3.635492E15, 1.40E-19, 4., 6.7); + if (FREQ >= 2.564306E15) + { + XXX = (2.564306E15 / FREQ); + XXX = XXX * XXX * XXX; + X1169 = 5.11E-19 * XXX; + } + return X824 * 2. + X1169 * C1169; +} + +double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + static double PEACH[14][6] = + /* 10000 12000 14000 16000 18000 20000 WAVE(A) */ + {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941}, /* 500 */ + {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444}, /* 600 */ + {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054}, /* 759 */ + {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490}, /* 760 */ + {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933}, /* 1905 */ + {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246}, /* 1906 */ + {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947}, /* 1975 */ + {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709}, /* 1976 */ + {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592}, /* 3245 */ + {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082}, /* 3246 */ + {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153}, /* 3576 */ + {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581}, /* 3577 */ + {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414}, /* 3900 */ + {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}}; /* 4200 */ + static double FREQSI[7] = {4.9965417e15, 3.9466738e15, 1.5736321e15, + 1.5171539e15, 9.2378947e14, 8.3825004e14, + 7.6869872e14}; + /* 2P,2D,2P,2D,2P */ + static double FLOG[9] = {36.32984, 36.14752, 35.91165, 34.99216, 34.95561, + 34.45941, 34.36234, 34.27572, 34.20161}; + static double TLG[6] = {9.21034, 9.39266, 9.54681, 9.68034, 9.79813, 9.90349}; + double DT, D, D1, XWL1, XWL2; + int NT, N; + + NT = min(5, (int)floor(T[J] / 2000.) - 4); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 7; N++) + if (FREQ > FREQSI[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + /* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN + The checks below should be against 1 and 13 and not 2 and 14 as N is smaller + by one compared to it FOTRAN counterpart */ + if (N > 1) + N = 2 * N - 2; + if (N == 13) + N = 12; + D1 = 1. - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; + return exp(XWL1 * (1. - DT) + XWL2 * DT) * 6.; +} + +double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + double C1218, C1420, X1218, X1420, X1044, XXX; + + C1218 = 10. * exp(-1.697 / TKEV[J]); + C1420 = 6. * exp(-3.142 / TKEV[J]); + X1044 = 0.; + X1218 = 0.; + X1420 = 0.; + if (FREQ >= 2.870454e15) + { + XXX = (2.870454e15 / FREQ); + XXX = XXX * XXX * XXX; + X1044 = 1.08e-19 * XXX; + } + if (FREQ >= 2.460127e15) + X1218 = 1.64e-17 * sqrt(2.460127e15 / FREQ); + if (FREQ >= 2.110779e15) + X1420 = SEATON(2.110779e15, 4.13e-18, 3., 0.69); + return X1044 + X1218 * C1218 + X1420 * C1420; +} + +void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ +{ + int J; + + for (J = 0; J < NRHOX; J++) + aluke[J] = (N1OP(J) * FRACT[J][IXN1] + O1OP(J) * FRACT[J][IXO1] + + MG2OP(J) * FRACT[J][IXMG2] + SI2OP(J) * FRACT[J][IXSI2] + + CA2OP(J) * FRACT[J][IXCA2]) * + STIM[J] / RHO[J]; + return; +} + +void HOTOP(double *ahot) +{ + static int NUM = 60; + static double A[420] = { + 4.149945E15, 6.90E-18, 1.000, 6., 6., 13.71, 2., // 6.01 + 4.574341E15, 2.50E-18, 1.000, 4., 2., 11.96, 2., // 6.01 + 5.220770E15, 1.08E-17, 1.000, 4., 10., 9.28, 2., // 6.01 + 5.222307E15, 5.35E-18, 3.769, 2., 1., 0.00, 16., // 10.00 + 5.892577E15, 4.60E-18, 1.950, 6., 6., 0.00, 2., // 6.01 + 6.177022E15, 3.50E-18, 1.000, 4., 12., 5.33, 2., // 6.01 + 6.181062E15, 6.75E-18, 3.101, 5., 1., 4.05, 6., // 7.01 + 6.701879E15, 6.65E-18, 2.789, 5., 5., 1.90, 6., // 7.01 + 7.158382E15, 6.65E-18, 2.860, 6., 9., 0.00, 6., // 7.01 + + 7.284488E15, 3.43E-18, 4.174, 5., 6., 5.02, 11., // 8.01 + 7.693612E15, 3.53E-18, 3.808, 5., 10., 3.33, 11., // 8.01 + 7.885955E15, 2.32E-18, 3.110, 5., 6., 5.02, 11., // 8.01 + 8.295079E15, 3.97E-18, 3.033, 5., 10., 3.33, 11., // 8.01 + 8.497686E15, 7.32E-18, 3.837, 5., 4., 0.00, 11., // 8.01 + 8.509966E15, 2.00E-18, 1.750, 7., 3., 12.69, 3., // 6.02 + 8.572854E15, 1.68E-18, 3.751, 5., 6., 5.02, 11., // 8.01 + 9.906370E15, 4.16E-18, 2.717, 3., 6., 0.00, 17., // 10.01 + 1.000693E16, 2.40E-18, 1.750, 7., 9., 6.50, 3., // 6.02 + + 1.046078E16, 4.80E-18, 1.000, 4., 10., 12.53, 7., // 7.02 + 1.067157E16, 2.71E-18, 2.148, 3., 6., 0.00, 17., // 10.01 + 1.146734E16, 2.06E-18, 1.626, 6., 6., 0.00, 7., // 7.02 + 1.156813E16, 5.20E-19, 2.126, 3., 6., 0.00, 17., // 10.01 + 1.157840E16, 9.10E-19, 4.750, 4., 1., 0.00, 3., // 6.02 + 1.177220E16, 5.30E-18, 1.000, 4., 12., 7.10, 7., // 7.02 + 1.198813E16, 3.97E-18, 2.780, 6., 1., 5.35, 12., // 8.02 + 1.325920E16, 3.79E-18, 2.777, 6., 5., 2.51, 12., // 8.02 + 1.327649E16, 3.65E-18, 2.014, 6., 9., 0.00, 12., // 8.02 + + 1.361466E16, 7.00E-18, 1.000, 2., 5., 7.48, 12., // 8.02 + 1.365932E16, 9.30E-19, 1.500, 7., 6., 8.00, 4., // 6.03 + 1.481487E16, 1.10E-18, 1.750, 7., 3., 16.20, 8., // 7.03 + 1.490032E16, 5.49E-18, 3.000, 5., 1., 6.91, 18., // 10.02 + 1.533389E16, 1.80E-18, 2.277, 4., 9., 0.00, 18., // 10.02 + 1.559452E16, 8.70E-19, 3.000, 6., 2., 0.00, 4., // 6.03 + 1.579688E16, 4.17E-18, 2.074, 4., 5., 3.20, 18., // 10.02 + 1.643205E16, 1.39E-18, 2.792, 5., 5., 3.20, 18., // 10.02 + 1.656208E16, 2.50E-18, 2.346, 5., 9., 0.00, 18., // 10.02 + + 1.671401E16, 1.30E-18, 1.750, 7., 9., 8.35, 8., // 7.03 + 1.719725E16, 1.48E-18, 2.225, 5., 9., 0.00, 18., // 10.02 + 1.737839E16, 2.70E-18, 1.000, 4., 10., 15.74, 13., // 8.03 + 1.871079E16, 1.27E-18, .831, 6., 6., 0.00, 13., // 8.03 + 1.873298E16, 9.10E-19, 3.000, 4., 1., 0.00, 8., // 7.03 + 1.903597E16, 2.90E-18, 1.000, 4., 12., 8.88, 13., // 8.03 + 2.060738E16, 4.60E-18, 1.000, 3., 12., 22.84, 19., // 10.03 + 2.125492E16, 5.90E-19, 1.000, 6., 6., 9.99, 9., // 7.04 + 2.162610E16, 1.69E-18, 1.937, 5., 6., 7.71, 19., // 10.03 + + 2.226127E16, 1.69E-18, 1.841, 5., 10., 5.08, 19., // 10.03 + 2.251163E16, 9.30E-19, 2.455, 6., 6., 7.71, 19., // 10.03 + 2.278001E16, 7.90E-19, 1.000, 6., 9., 10.20, 14., // 8.04 + 2.317678E16, 1.65E-18, 2.277, 6., 10., 5.08, 19., // 10.03 + 2.348946E16, 3.11E-18, 1.963, 6., 4., 0.00, 19., // 10.03 + 2.351911E16, 7.30E-19, 1.486, 5., 6., 7.71, 19., // 10.03 + 2.366973E16, 5.00E-19, 1.000, 4., 2., 0.00, 9., // 7.04 + 2.507544E16, 6.90E-19, 1.000, 6., 3., 19.69, 14., // 8.04 + 2.754065E16, 7.60E-19, 1.000, 2., 1., 0.00, 14., // 8.04 + + 2.864850E16, 1.54E-18, 2.104, 6., 1., 7.92, 20., // 10.04 + 2.965598E16, 1.53E-18, 2.021, 6., 5., 3.76, 20., // 10.04 + 3.054151E16, 1.40E-18, 1.471, 6., 9., 0.00, 20., // 10.04 + 3.085141E16, 2.80E-18, 1.000, 4., 5., 11.01, 20., // 10.04 + 3.339687E16, 3.60E-19, 1.000, 6., 2., 0.00, 15., // 8.05 + 3.818757E16, 4.90E-19, 1.145, 6., 6., 0.00, 21.}; // 10.05 + double FREE, XSECT; + float XX, TEMP, XNATOM, XNELEC, POTI[8]; + double XNFC[MOSIZE * 6], XNFN[MOSIZE * 6], XNFO[MOSIZE * 6], XNFNE[MOSIZE * 6], + XNFMG[MOSIZE * 6], XNFSI[MOSIZE * 6], XNFS[MOSIZE * 6], XNFFE[MOSIZE * 6], + XNFP[MOSIZE * 21]; + int I, J, L, ID, MAXION, IONSIZ, ITAU; + + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMP = T[ITAU]; + XNELEC = XNE[ITAU]; + XNATOM = XNA[ITAU]; + J = 2; + MAXION = IONSIZ = 6; + I = 6; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFC + 6 * ITAU, J); /* C */ + I = 7; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFN + 6 * ITAU, J); /* N */ + I = 8; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFO + 6 * ITAU, J); /* O */ + I = 10; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFNE + 6 * ITAU, J); /* Ne */ + I = 12; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFMG + 6 * ITAU, J); /* Mg */ + I = 14; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFSI + 6 * ITAU, J); /* Si */ + I = 16; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFS + 6 * ITAU, J); /* S */ + MAXION = IONSIZ = 5; + I = 26; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFFE + 6 * ITAU, J); + + J = 1; + MAXION = IONSIZ = 4; + I = 6; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU, J); /* C */ + MAXION = IONSIZ = 5; + I = 7; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 4, J); /* N */ + MAXION = IONSIZ = 6; + I = 8; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 9, J); /* O */ + I = 10; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 15, J); /* Ne */ + } + /* FREE-FREE */ + + for (J = 0; J < NRHOX; J++) + { + int J2, J3, J4, J5, J6; + J2 = J * 6 + 1; + J3 = J2 + 1; + J4 = J3 + 1; + J5 = J4 + 1; + J6 = J5 + 1; + FREE = COULFF(J, 1) * 1. * (XNFC[J2] + XNFN[J2] + XNFO[J2] + XNFNE[J2] + XNFMG[J2] + XNFSI[J2] + XNFS[J2] + XNFFE[J2]) + + COULFF(J, 2) * 4. * (XNFC[J3] + XNFN[J3] + XNFO[J3] + XNFNE[J3] + XNFMG[J3] + XNFSI[J3] + XNFS[J3] + XNFFE[J3]) + + COULFF(J, 3) * 9. * (XNFC[J4] + XNFN[J4] + XNFO[J4] + XNFNE[J4] + XNFMG[J4] + XNFSI[J4] + XNFS[J4] + XNFFE[J4]) + + COULFF(J, 4) * 16. * (XNFC[J5] + XNFN[J5] + XNFO[J5] + XNFNE[J5] + XNFMG[J5] + XNFSI[J5] + XNFS[J5] + XNFFE[J5]) + + COULFF(J, 5) * 25. * (XNFC[J6] + XNFN[J6] + XNFO[J6] + XNFNE[J6] + XNFMG[J6] + XNFSI[J6] + XNFS[J6]); + ahot[J] = FREE * 3.6919e8 / FREQ / FREQ / FREQ * XNE[J] / sqrt(T[J]); + } + L = -7; + for (I = 1; I <= NUM; I++) + { + L += 7; + if (FREQ < A[L]) + continue; + XSECT = A[L + 1] * (A[L + 2] + (A[L] / FREQ) - A[L + 2] * (A[L] / FREQ)) * + sqrt(pow(A[L] / FREQ, ((int)A[L + 3]))); + ID = ((int)A[L + 6]) - 1; + for (J = 0; J < NRHOX; J++) + { + XX = XSECT * XNFP[J * 21 + ID] * A[L + 4]; + if (XX > ahot[J] / 100.) + ahot[J] += XX / exp(A[L + 5] / TKEV[J]); + } + } + for (J = 0; J < NRHOX; J++) + { + ahot[J] *= STIM[J] / RHO[J]; + /* printf("%d %f\n",J,ahot[J]); */ + } +} + +void ELECOP(double *sigel) +{ + int J; + + for (J = 0; J < NRHOX; J++) + sigel[J] = 0.6653e-24 * XNE[J] / RHO[J]; +} + +void H2RAOP(double *sigh2, int iH2mol) +{ + double WAVE, WW, SIG, ARG; + int J; + + WAVE = CLIGHT / min(FREQ, 2.922e15); + WW = WAVE * WAVE; + SIG = (8.14e-13 + 1.28e-6 / WW + 1.61 / (WW * WW)) / (WW * WW); + for (J = 0; J < NRHOX; J++) + { + sigh2[J] = FRACT[J][iH2mol] * PARTITION_FUNCTIONS[J][iH2mol] / RHO[J] * SIG; + } +} + +extern "C" char const *SME_DLL GetOpacity(int n, void *arg[]) /* Returns specific cont. opacity */ +{ + short i, j, nrhox, key; + double *a1; + IDL_STRING *species, *a4; + + if (n < 3) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "Opacity has not been calculated"); + return result; + } + j = *(short *)arg[0]; /* IFOP number */ + i = *(short *)arg[1]; /* Length of IDL arrays */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[2]; + switch (j) + { + case -3: + for (i = 0; i < nrhox; i++) + a1[i] = COPSTD[i]; + return &OK_response; + case -2: + for (i = 0; i < nrhox; i++) + a1[i] = COPRED[i]; + return &OK_response; + case -1: + for (i = 0; i < nrhox; i++) + a1[i] = COPBLU[i]; + return &OK_response; + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = AHYD[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = AH2P[i]; + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = AHMIN[i]; + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = SIGH[i]; + return &OK_response; + case 4: + for (i = 0; i < nrhox; i++) + a1[i] = AHE1[i]; + return &OK_response; + case 5: + for (i = 0; i < nrhox; i++) + a1[i] = AHE2[i]; + return &OK_response; + case 6: + for (i = 0; i < nrhox; i++) + a1[i] = AHEMIN[i]; + return &OK_response; + case 7: + for (i = 0; i < nrhox; i++) + a1[i] = SIGHE[i]; + return &OK_response; + case 8: + if (n > 3) + { + species = (IDL_STRING *)arg[3]; + key = 0; + if (n == 5) + { + a4 = (IDL_STRING *)arg[4]; + if (!strncmp(a4->s, "new", a4->slen)) + key = 1; + if (!strncmp(a4->s, "old", a4->slen)) + key = 2; + if (!strncmp(a4->s, "fraction", a4->slen)) + key = 3; + } + if (!strcmp(species->s, "C1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP_new(i) * FRACT[i][IXC1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXC1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Mg1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP_new(i) * FRACT[i][IXMG1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXMG1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Al1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP_new(i) * FRACT[i][IXAL1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXAL1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Si1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP_new(i) * FRACT[i][IXSI1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXSI1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Fe1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP_new(i) * FRACT[i][IXFE1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXFE1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "CH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i) * FRACT[i][IXCH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXCH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "NH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i) * FRACT[i][IXNH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXNH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "OH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i) * FRACT[i][IXOH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXOH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else + { + sprintf(result, "SME cannot compute continuous opacity for %s", species->s); + return result; + } + } + else + { + for (i = 0; i < nrhox; i++) + a1[i] = ACOOL[i]; + return &OK_response; + } + case 9: + if (n > 3) + { + species = (IDL_STRING *)arg[3]; + if (!strcmp(species->s, "N1")) + { + for (i = 0; i < nrhox; i++) + a1[i] = N1OP(i) * FRACT[i][IXN1] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "O1")) + { + for (i = 0; i < nrhox; i++) + a1[i] = O1OP(i) * FRACT[i][IXO1] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Mg2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = MG2OP(i) * FRACT[i][IXMG2] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Si2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = SI2OP(i) * FRACT[i][IXSI2] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Ca2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = CA2OP(i) * FRACT[i][IXCA2] * STIM[i] / RHO[i]; + return &OK_response; + } + else + { + sprintf(result, "SME cannot compute continuous opacity for %s", species->s); + return result; + } + } + else + { + for (i = 0; i < nrhox; i++) + a1[i] = ALUKE[i]; + return &OK_response; + } + case 10: + for (i = 0; i < nrhox; i++) + a1[i] = AHOT[i]; + return &OK_response; + case 11: + for (i = 0; i < nrhox; i++) + a1[i] = SIGEL[i]; + return &OK_response; + case 12: + for (i = 0; i < nrhox; i++) + a1[i] = SIGH2[i]; + return &OK_response; + default: + strcpy(result, "Wrong opacity switch number"); + return result; + } +} + +void AutoIonization() +{ + /* CHECK FOR AUTOIONIZATION LINES */ + int OPEN, LINE; + double EXUP; + FILE *file12; + + OPEN = 0; + for (LINE = 0; LINE < NLINES; LINE++) + { + MARK[LINE] = 0; + AUTOION[LINE] = 0; + EXUP = EXCIT[LINE] + 1. / (WLCENT[LINE] * 8065.544e-8); + if (EXUP >= POTION[SPINDEX[LINE]]) + { + if (!OPEN) + { + file12 = fopen("syntherr.log", "wt"); + if (file12 != NULL) + OPEN = 1; + if (OPEN) + fprintf(file12, "Lines are numbered from 0\n"); + } + AUTOION[LINE] = 1; + if (GAMQST[LINE] > 0.0 && GAMVW[LINE] > 0.0) + { + if (OPEN) + fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", + strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); + } + else + { + if (OPEN) + fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", + strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); + MARK[LINE] = 2; + } + } + } + if (OPEN) + fclose(file12); + + /* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, + JUST PUT IT IN HERE!!! */ +} + +extern "C" char const *SME_DLL Ionization(int n, void *arg[]) +{ + /* + Interface routine between the C++ part of SME the FORTRAN 77 code + eosmag that solves the equation of molecular equilibrium. All it does + is to compile the list of species from the line list, pass them to + the eqcount subroutine in eosmag. eqcount counts the number of + different species N_SPLIST including the basic set defined in eosmag. + ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and + SPINDEX[NLINES] + */ + + int LINE; + char *species_list; + int i, NITER, nelem, eos_mode, pf_mode, j; + int use_electron_density_from_EOS, use_particle_density_from_EOS, + use_gas_density_from_EOS; + short switches; + char *c, tmpname[13]; + float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, + Pgas, Pelec, max_Ne_err; + int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; + + if (!flagMODEL) + { + strcpy(result, "Model atmosphere not set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "Abundances not set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list set yet"); + return result; + } + if (SPLIST != NULL) + FREE(SPLIST); + + species_list = NULL; + CALLOC(species_list, NLINES * 8, char); + if (species_list == NULL) + { + strcpy(result, "No enough space in EOS_count_species"); + return result; + } + + /* The only allowed argument in call to Ionization contains switches + indicating that electron and/or particle density + must be substituted with number densities computed by EOS*/ + if (n > 0) + { + switches = *(short *)arg[0]; + use_particle_density_from_EOS = (switches & 0x01); + use_electron_density_from_EOS = (switches & 0x02); + use_gas_density_from_EOS = (switches & 0x04); + dump01 = (switches & 0x08); + dump02 = (switches & 0x10); + return_pfs = (switches & 0x20); + } + else + { + use_particle_density_from_EOS = 0; + use_electron_density_from_EOS = 0; + use_gas_density_from_EOS = 0; + dump01 = 0; + dump02 = 0; + return_pfs = 0; + } + + for (LINE = 0; LINE < NLINES; LINE++) + { + strncpy(tmpname, spname + 8 * LINE, 8); + tmpname[8] = '\0'; + c = strchr(tmpname, ' '); + if (c != NULL) + *c = '\0'; /* Cut the ionization stage */ + strcpy(species_list + 8 * LINE, tmpname); + i = strlen(tmpname); + if (i < 8) + for (; i < 8; i++) + species_list[8 * LINE + i] = ' '; + } + + /* First determine the size of the complete list returned by eqcount in as N_SPLIST */ + + N_SPLIST = 0; /* That is to indicate that no default list has been set yet */ + + nelem = MAX_ELEM - 1; + switch (i = eqcount_(ELEMEN + 1, species_list, ION, NLINES, N_SPLIST, nelem, 3, 8)) + { + case 0: + break; + case 1: + FREE(species_list); + strcpy(result, "EOS_count_species found illegal species name"); + return result; + default: + FREE(species_list); + sprintf(result, "EOS_count_species - SPLSIZ must be larger than %d", i); + return result; + } + + /* Now allocate space for the complete list of species and the index */ + + CALLOC(SPLIST, N_SPLIST * 8, char); + if (SPLIST == NULL) + { + strcpy(result, "Not enough space in EOS_count_species"); + return result; + } + + /* Construct a complete list of species */ + + i = 0; + switch (eqlist_(ABUND + 1, ELEMEN + 1, species_list, ION, SPINDEX, SPLIST, + NLINES, i, N_SPLIST, nelem, 3, 8, 8)) + { + case 0: + break; + case 1: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species found illegal species name"); + return result; + case 2: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species received too small N_SPLIST"); + return result; + case 3: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species could not match ionization state"); + return result; + case 4: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species found e- in the middle of the list"); + return result; + case 5: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species - Unreasonable abundances"); + return result; + default: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species - this error should never happen"); + return result; + } + FREE(species_list); + N_SPLIST = i; + + /* Now call the solver for molecular equilibrium eqstat. Parameters are: + T - temperature (var) + XNA - atomic number density (var) + XNE - electron number density (var) + ABUND - abundances (array) + ELEMEN - array of element names (char, should be converted to FORTRAN?) + AMASS - atomic masses (array) + SPINDEX - index for each sp. line to the EOS list of species (array) + SPLIST - EOS list of species(array of char, created by eqlist, so should + already be in FORTRAN 77 format) + FRACT - number densities / partition functions (array of N_SPLIST*NRHOX) + POTION - ionization potential for each species (array) + MOLWEIGHT - molecular weight of each species (array) + H1FRACT - number density of neutral Hydrogen (array of NRHOX elements) + HE1FRACT - number density of neutral Helium (array of NRHOX elements) + NLINES - the number of sp. lines (var) + N_SPLIST - the total number of species (var) + xne - number density of electrons computed by EOS + xna - number density of particles computed by EOS + */ + + if (FRACT != NULL) + { + for (i = 0; i < NRHOX_allocated; i++) + FREE(FRACT[i]); + FREE(FRACT); + } + if (PARTITION_FUNCTIONS != NULL) + { + for (i = 0; i < NRHOX_allocated; i++) + FREE(PARTITION_FUNCTIONS[i]); + FREE(PARTITION_FUNCTIONS); + } + flagIONIZ = 0; + + if (POTION != NULL) + FREE(POTION); + if (MOLWEIGHT != NULL) + FREE(MOLWEIGHT); + + CALLOC(FRACT, NRHOX, float *); + for (i = 0; i < NRHOX; i++) + { + CALLOC(FRACT[i], N_SPLIST, float); + if (FRACT[i] == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + } + CALLOC(PARTITION_FUNCTIONS, NRHOX, float *); + for (i = 0; i < NRHOX; i++) + { + CALLOC(PARTITION_FUNCTIONS[i], N_SPLIST, float); + if (PARTITION_FUNCTIONS[i] == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + } + NRHOX_allocated = NRHOX; + + CALLOC(POTION, N_SPLIST, float); + if (POTION == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + + CALLOC(MOLWEIGHT, N_SPLIST, float); + if (MOLWEIGHT == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + + /* Find out the location of continuous absorbers */ + + for (i = 0; i < N_SPLIST; i++) + { + if (!strncmp(SPLIST + 8 * i, "H ", 2)) + IXH1 = i; + else if (!strncmp(SPLIST + 8 * i, "H+ ", 3)) + IXH2 = i; + else if (!strncmp(SPLIST + 8 * i, "H- ", 3)) + IXHMIN = i; + else if (!strncmp(SPLIST + 8 * i, "H2 ", 3)) + IXH2mol = i; + else if (!strncmp(SPLIST + 8 * i, "H2+ ", 4)) + IXH2pl = i; + else if (!strncmp(SPLIST + 8 * i, "He ", 3)) + IXHE1 = i; + else if (!strncmp(SPLIST + 8 * i, "He+ ", 4)) + IXHE2 = i; + else if (!strncmp(SPLIST + 8 * i, "He++ ", 5)) + IXHE3 = i; + else if (!strncmp(SPLIST + 8 * i, "C ", 2)) + IXC1 = i; + else if (!strncmp(SPLIST + 8 * i, "Al ", 3)) + IXAL1 = i; + else if (!strncmp(SPLIST + 8 * i, "Si ", 3)) + IXSI1 = i; + else if (!strncmp(SPLIST + 8 * i, "Si+ ", 4)) + IXSI2 = i; + else if (!strncmp(SPLIST + 8 * i, "Ca ", 3)) + IXCA1 = i; + else if (!strncmp(SPLIST + 8 * i, "Ca+ ", 4)) + IXCA2 = i; + else if (!strncmp(SPLIST + 8 * i, "Mg ", 3)) + IXMG1 = i; + else if (!strncmp(SPLIST + 8 * i, "Mg+ ", 4)) + IXMG2 = i; + else if (!strncmp(SPLIST + 8 * i, "N ", 2)) + IXN1 = i; + else if (!strncmp(SPLIST + 8 * i, "Fe ", 3)) + IXFE1 = i; + else if (!strncmp(SPLIST + 8 * i, "O ", 2)) + IXO1 = i; + else if (!strncmp(SPLIST + 8 * i, "CH ", 3)) + IXCH = i; + else if (!strncmp(SPLIST + 8 * i, "NH ", 3)) + IXNH = i; + else if (!strncmp(SPLIST + 8 * i, "OH ", 3)) + IXOH = i; + POTION[i] = -1.; + MOLWEIGHT[i] = -1.; + } + + eos_mode = (use_electron_density_from_EOS) ? 0 : 10; + if (return_pfs) + { + for (i = 0; i < NRHOX; i++) + { + TEMP = T[i]; + Pelec = XNE[i] * TK[i]; + Pgas = Pelec + XNA[i] * TK[i]; + eqpf_(TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, + nelem, SPLIST, N_SPLIST, PARTITION_FUNCTIONS[i], + 3, 8); + } + return &OK_response; + } + + i_max_Ne_err = -1; + max_Ne_err = 0.; + for (i = 0; i < NRHOX; i++) + { + TEMP = T[i]; + Pelec = XNE[i] * TK[i]; + Pgas = Pelec + XNA[i] * TK[i]; + + eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, + nelem, SPINDEX, SPLIST, FRACT[i], PARTITION_FUNCTIONS[i], POTION, + MOLWEIGHT, NLINES, N_SPLIST, XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); + + if (fabs(XNE[i] - XNE_estim) / XNE[i] > max_Ne_err) + { + i_max_Ne_err = i; + max_Ne_err = fabs(XNE[i] - XNE_estim) / XNE[i]; + } + H1FRACT[i] = FRACT[i][IXH1] * PARTITION_FUNCTIONS[i][IXH1]; + HE1FRACT[i] = FRACT[i][IXHE1] * PARTITION_FUNCTIONS[i][IXHE1]; + H2molFRACT[i] = FRACT[i][IXH2mol] * PARTITION_FUNCTIONS[i][IXH2mol]; + XNE_eos[i] = XNE_estim; + XNA_eos[i] = XNA_estim; + RHO_eos[i] = RHO_estim; + + if (dump02) + { + printf("%f %d %d %s %f %f\n", TEMP, i, 79, Terminator(SPLIST + 8 * 79, 8), + PARTITION_FUNCTIONS[i][79], // Fe + log10(FRACT[i][79] * PARTITION_FUNCTIONS[i][79] / RHO[i])); + printf("%f %d %d %s %f %f\n", TEMP, i, 80, Terminator(SPLIST + 8 * 80, 8), + PARTITION_FUNCTIONS[i][80], // Fe+ + log10(FRACT[i][80] * PARTITION_FUNCTIONS[i][80] / RHO[i])); + printf("%f %d %d %s %f %f\n", TEMP, i, 145, Terminator(SPLIST + 8 * 145, 8), + PARTITION_FUNCTIONS[i][145], // CN + log10(FRACT[i][145] * PARTITION_FUNCTIONS[i][145] / RHO[i])); + } + + if (dump01 && i == NRHOX - 1) + { + printf("Atmospheric layer #%d out of %d (%g %g %g)\n", i, NRHOX - 1, T[i], XNE[i], XNA[i]); + for (j = 0; j < N_SPLIST; j++) + printf("%d %s %f %10.4g %f\n", j, Terminator(SPLIST + 8 * j, 8), + PARTITION_FUNCTIONS[i][j], + FRACT[i][j], + FRACT[i][j] / RHO[i]); + } + FRACT[i][N_SPLIST - 1] = XNE_estim; + if (use_electron_density_from_EOS) + XNE[i] = XNE_estim; + if (use_particle_density_from_EOS) + XNA[i] = XNA_estim; + if (use_gas_density_from_EOS) + RHO[i] = RHO_estim; + } + for (i = 0; i < NLINES; i++) + SPINDEX[i]--; /* Index in FORTRAN is 1-based */ + + flagIONIZ = 1; + if (max_Ne_err > 0.5) + { + sprintf(result, "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", + round(max_Ne_err * 100), i_max_Ne_err + 1); + return result; + } + + return &OK_response; +} + +extern "C" char const *SME_DLL GetFraction(int n, void *arg[]) +{ + short i, l, mode; + IDL_STRING *a0; + char sp[9]; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + mode = *(short *)arg[1]; /* Return mode=0 - number densities + =1 - partition functions + other - number densities/pf */ + if (!flagIONIZ && mode != 1) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 4) + { + strcpy(result, "Not enough arguments"); + return result; + } + a0 = (IDL_STRING *)arg[0]; /* Pointer to the name of species */ + + if (!strncmp("e-", a0->s, a0->slen)) + mode = 10; /* Ignore PF when dealing + with electrons */ + l = *(short *)arg[2]; /* Array length */ + a = (double *)arg[3]; /* Array */ + + for (i = 0; i < N_SPLIST; i++) /* Search for requested species */ + { + if (!strncmp(SPLIST + 8 * i, a0->s, a0->slen)) + { + switch (mode) + { + case 0: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = FRACT[j][i] * + PARTITION_FUNCTIONS[j][i]; + return &OK_response; + case 1: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = PARTITION_FUNCTIONS[j][i]; + return &OK_response; + default: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = FRACT[j][i]; + return &OK_response; + } + } + } + sprintf(result, "Requested species %s not found", Terminator(a0->s, a0->slen)); + return result; +} + +extern "C" char const *SME_DLL GetDensity(int n, void *arg[]) +{ + short l; + char sp[9]; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = RHO_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL GetNatom(int n, void *arg[]) +{ + short l; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = XNA_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL GetNelec(int n, void *arg[]) +{ + short l; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = XNE_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL Transf(int n, void *arg[]) +{ + /* THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION + FOR A SET OF NODES ON THE STAR DISK. THE RESULTS ARE: + AN ARRAY TABLE(WAVELENGTH) WITH SPECIFIC INTENSITIES + (LINE OPACITY INCLUDED) AND FC* WITH CONTINUUM INTENSITIES + AT BOTH ENDS OF SPECTRAL INTERVAL. THE RESULTS ARE + WRITTEN TO THE FILE #11, AS WELL AS THE INFORMATION ABOUT + THE NUMBER OF WAVELENGTHS, THE NUMBER OF NODES ON THE DISK, + MODEL TEMPERATURE AND GRAVITY, THE ABUNDANCE AND + THE WAVELENGTH RANGE. + + Author: N.Piskunov + + LAST UPDATE: September 13, 1993. + C++ Version: October 26, 1994 + */ + + double *TABLE, *WL, *FCBLUE, *FCRED, *MU, EPS1, EPS2; + int NWSIZE, NWL; + int imu, im; + double MU_sph[MOSIZE], rhox[MUSIZE * MOSIZE], rhox_sph[MUSIZE][2 * MOSIZE], + P_impact, WW, delta_lambda; + double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], + source_cont[MOSIZE]; + short NMU, iret, keep_lineop, long_continuum; + int line; + + /* Check if everything is set and pre-calculated */ + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + /* Get the arguments */ + + if (n < 9) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (n > 10) /* New SME software capable of using predefined wavelength grid */ + { + NMU = *(short *)arg[0]; /* Number of limb points */ + MU = (double *)arg[1]; /* Array of limb points */ + FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE = *(int *)arg[4]; /* Length of the arrays for synthesis */ + NWL = *(int *)arg[5]; /* Length of predefined wavelength vector */ + WL = (double *)arg[6]; /* Array for wavelengths */ + TABLE = (double *)arg[7]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ + EPS2 = *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ + keep_lineop = *(short *)arg[10]; /* For several spectral segments there is no + point recomputing line opacities. This flag + tells when recalculations are needed */ + } + else /* Old SME software */ + { + NMU = *(short *)arg[0]; /* Number of limb points */ + MU = (double *)arg[1]; /* Array of limb points */ + FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE = *(long *)arg[4]; /* Length of the arrays for synthesis */ + WL = (double *)arg[5]; /* Array for wavelengths */ + TABLE = (double *)arg[6]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[7]; /* Accuracy of the radiative transfer integration */ + EPS2 = *(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ + change_byte_order = 0; + } + + if (NMU > MUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if (n > 11) /* Check of continuum is needed at every wavelength */ + { /* If this flag is true FCBLUE must be an arrays of */ + /* the size NWSIZE. On exit FCRED keeps its meaning */ + long_continuum = *(short *)arg[11]; + } + else + long_continuum = 0; + + if (!keep_lineop) + { + /* Allocate temporary arrays */ + CALLOC(YABUND, NLINES, double); + CALLOC(XMASS, NLINES, double); + CALLOC(EXCUP, NLINES, double); + CALLOC(ENU4, NLINES, double); + CALLOC(ENL4, NLINES, double); + if (ENL4 == NULL) + { + strcpy(result, "Not enough memory"); + return result; + } + + /* Check autoionization lines */ + + AutoIonization(); + + /* Initialize flags prepare central line opacities and the Voigt function parameters */ + + for (line = 0; line < NLINES; line++) + { + LINEOPAC(line); + if (NWL == 0) + { + MARK[line] = (ALMAX[line] < EPS1) ? 2 : -1; + Wlim_left[line] = max(WLCENT[line] - 1000., 0.); /* Initialize line contribution limits */ + Wlim_right[line] = min(WLCENT[line] + 1000., 2000000.); + } + ALMAX[line] = 0.; + } + FREE(YABUND); + FREE(XMASS); + FREE(EXCUP); + FREE(ENU4); + FREE(ENL4); + + // Line contribution limits + for (line = 0; line < NLINES; line++) // Check the line contribution at various detunings + { + delta_lambda = 0.2; + WW = WLCENT[line]; + if (MARK[line] == -1) + { + MARK[line] = 0; + do + { + delta_lambda = delta_lambda * 1.5; + OPMTRX(WW + delta_lambda, opacity_tot, opacity_cont, + source, source_cont, line, line); // Assess line contribution at a given offset + } while (ALMAX[line] > EPS1); + Wlim_left[line] = max(WW - delta_lambda, 0.); + Wlim_right[line] = min(WW + delta_lambda, 2000000.); + } + } + } + + if (MOTYPE == 3) /* If things get spherical initialize a 2D array of MUs and do the RT */ + { + double sintheta, deltaR, meanR, meanZ, path; + int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; + /* + The main idea here is that we simply scale up delta m (or delta tau) by the ratio of + geometrical path along the ray and along the radius. Rays are characterized by the impact + parameter P that is derived from Mu at the outer surface. Z distance along the ray is + measured from the plane perpendicular to the line-of-sight and crossing the stellar center. + The main relation is: Z^2 = R^2 - P^2. + Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 + dZ/dR = ------- = ------------- * ------- = -------. + R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 + The corresponding change in dm is then: + dZ Rmean + dm_sph = dm_rad * -- = dm_rad * ----- + dR Zmean + */ + for (imu = 0; imu < NMU; imu++) + { + P_impact = (RADIUS + RAD_ATMO[0]) * sqrt(1. - MU[imu] * MU[imu]); + grazing[imu] = (P_impact > RADIUS + RAD_ATMO[NRHOX - 1]) ? 1 : 0; + if (grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for (nrhox = 1; nrhox < NRHOX; nrhox++) + if (P_impact >= RADIUS + RAD_ATMO[nrhox]) + break; + deltaR = RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]; // The layer where we do not cross both + path = RAD_ATMO[nrhox - 1] + RADIUS; // boundaries gets special treatment + path = 2. * sqrt(path * path - P_impact * P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path + for (im = 1; im < nrhox; im++) // Loop from the surface to the deepest layer + { + meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; + meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + + sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; + } + rhox_sph[imu][nrhox] = rhox_sph[imu][nrhox - 1] + // Column mass across the deepest layer + path * (RHOX[nrhox] - RHOX[nrhox - 1]) / (RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]); + for (im = nrhox + 1; im < 2 * nrhox; im++) // The rest of the grazing ray back to the surface + { // We have column mass chunks stored in rhox_sph already + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (rhox_sph[imu][2 * nrhox - im] - rhox_sph[imu][2 * nrhox - im - 1]); + } + NRHOXs[imu] = 2 * nrhox; + } + else /* Normal rays are treated as in plane parallel case except for variable Mu */ + { + rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path + for (im = 1; im < NRHOX; im++) + { + meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; + meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + + sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; + } + NRHOXs[imu] = NRHOX; + } + } + iret = RKINTS_sph(rhox_sph, NMU, NRHOXs, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, + WL, long_continuum, grazing); + } + else /* Plane-parallel case is handled by simpler routine RKINTS which + is responsible for the adaptive wavelength grid */ + { + for (imu = 0; imu < NMU; imu++) /* Prepare RHOX arrays for each Mu */ + { + for (im = 0; im < NRHOX; im++) + rhox[imu * NRHOX + im] = RHOX[im] / MU[imu]; + } + iret = RKINTS(rhox, NMU, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, + WL, long_continuum); + } + + *((int *)arg[5]) = NWL; + + return iret ? "Not enough array length to store all the points" : ""; +} + +extern "C" char const *SME_DLL GetLineRange(int n, void *arg[]) /* Get importance range for every line */ +{ + int nlines, line; + double *b; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + if (n < 2) // Check if arguments are present + { + strcpy(result, "GetLineRange: Requires an double array pointer and its length"); + return result; + } + + b = (double *)arg[0]; + nlines = *(int *)arg[1]; + + for (line = 0; line < min(nlines, NLINES); line++) + { + if (MARK[line]) + { + b[2 * line] = b[2 * line + 1] = WLCENT[line]; + } + else + { + b[2 * line] = Wlim_left[line]; + b[2 * line + 1] = Wlim_right[line]; + } + } + + return &OK_response; +} + +extern "C" char const *SME_DLL CentralDepth(int n, void *arg[]) +{ + /* + THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION + FOR A SET OF NODES ON THE STAR DISK IN THE CENTERS OF SPETRAL + LINES. THE RESULTS ARE SPECIFIC INTENSITIES + + Author: N.Piskunov + + LAST UPDATE: September 13, 1993. + C++ Version: January 15, 1999 + */ + + double TBL[81], WEIGHTS[81], *MU, EPS1, FC, s0, s1, opacity[MOSIZE], wlstd; + float *TABLE; + int NMU, IMU, line, im, IM, NWSIZE; + + /* Check if everything is set and pre-calculated */ + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + /* Get the arguments */ + + if (n < 5) + { + strcpy(result, "Not enough arguments"); + return result; + } + NMU = *(int *)arg[0]; /* Number of limb points */ + if (NMU > 81) + { + strcpy(result, "SME library is limited to maximum 81 mu angles"); + return result; + } + MU = (double *)arg[1]; /* Array of limb points */ + NWSIZE = *(int *)arg[2]; /* Length of the arrays for synthesis */ + TABLE = (float *)arg[3]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[4]; /* Accuracy of the radiative transfer integration */ + if (NWSIZE < NLINES) + { + strcpy(result, "Array size is smaller than the number of sp.lines"); + return result; + } + + /* Check autoionization lines */ + + AutoIonization(); + + /* Initialize intensity vector */ + + for (line = 0; line < NLINES; line++) + { + TABLE[line] = 0.; + } + + /* Calculate weights for combining intensities into fluxes. The normalized + weights are proportional to the projected area represented by each mu + value. The annular area between consecutive mu values is divided equally + between the two mu values. The first mu value in the list is assumed to + be the largest, and the corresponding region extends all the way to disk + center. The final mu value is assumed to be the smallest, and the region + extends all the way to the limb. */ + + s1 = 0.0; + for (IMU = 0; IMU < NMU; IMU++) + { + s0 = s1; + s1 = (IMU < NMU - 1) ? 1.0 - 0.5 * (MU[IMU] * MU[IMU] + MU[IMU + 1] * MU[IMU + 1]) : 1.0; + WEIGHTS[IMU] = s1 - s0; + } + + /* INTEGRATE TRANSFER EQUATION FOR SPECIFIC INTENSITIES */ + + CONTOP(WLSTD, COPSTD); + for (line = 0; line < NLINES; line++) + { + FC = 0.0; + CONTOP(WLCENT[line], opacity); /* Compute continuous opacity at the line center */ + + CENTERINTG(MU, NMU, line, opacity, TBL); + for (IMU = 0; IMU < NMU; IMU++) + { + + TABLE[line] = TABLE[line] + WEIGHTS[IMU] * TBL[IMU]; + FC = FC + WEIGHTS[IMU] * FCINTG(MU[IMU], WLCENT[line], opacity); + } + + TABLE[line] = (TABLE[line] < FC) ? 1.0 - TABLE[line] / FC : 0.0; + } + + return &OK_response; +} + +#define EPS3 6. +#define DVEL_MIN 3.e4 // minimum wavelength points spacing in velocity scale [cm/s] \ + // corresponding to R=1000000 with 2 point sampling + +int RKINTS_sph(double rhox[][2 * MOSIZE], int NMU, int NRHOXs[], double EPS1, double EPS2, + double *FCBLUE, double *FCRED, double *TABLE, int NWSIZE, int &NWL, + double *WL, short long_continuum, int grazing[]) +{ + /* + THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMMERGING + SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL + INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE + (returned as "TABLE"). + + Author: N.Piskunov + + UPDATES: 13-Sep-1993 written. + 26-Oct-1994 C++ Version + 25-Sep-2010 Modified to allow for spherical geometry in 1D models + 12-Jan-2015 Modified the loop limits according to the new approximation + for grazing rays + */ + double WW, FCL, FNORM; + double opacity_tot[2 * MOSIZE], opacity_cont[2 * MOSIZE], + source[2 * MOSIZE], source_cont[2 * MOSIZE]; + double DWL_MIN; + int nrhox; + int line, line_first, line_last, i, IMU, IM, IWL; + + /* If the wavelength grid is pre-set, just do the calculations */ + + if (NWL > 0 && NWL <= NWSIZE) + { + for (IWL = 0; IWL < NWL; IWL++) + { + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + else if (fabs(WL[IWL] - WFIRST) < 1.e-4) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); + } + if (fabs(WL[IWL] - WLAST) < 1.e-4) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); + } + } + } + return 0; + } + + /* Wavelength grid is not pre-set. Construct an adaptive grid starting from the blue */ + + WL[0] = WFIRST; + OPMTRX(WFIRST, opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IMU, grazing[IMU]); + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IMU]; + } + + /* Now add one line point at each line center. Check line contribution. */ + + IWL = 0; + for (line = 0; line < NLINES; line++) + { + WW = WLCENT[line]; + DWL_MIN = WW * DVEL_MIN / CLIGHTcm; + if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + { + // Next pair of wavelength points associated with the next line + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Intermediate wavelength step + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + + // 2nd point in the pair + IWL++; + if (IWL >= NWSIZE - 1) + return 1; + WL[IWL] = WW; // Put a point in the line center + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + } + } + + /* One more point at the red end of the spectral interval */ + + DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; + if (WLAST - WL[IWL] > DWL_MIN) + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); + if (long_continuum) + FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; + FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; + } + NWL = IWL + 1; + + /* AND NOW ADJUST STEP SIZE OF ABS(TABLE(IWL)-TABLE(IWL-1)) IS TOO BIG */ + + IWL = 1; + line_first = 0; + line_last = NLINES - 1; + while (IWL < NWL) + { + if (NWL >= NWSIZE - 1) + return 1; + for (i = NWL; i > IWL; i--) + { + WL[i] = WL[i - 1]; + for (IMU = 0; IMU < NMU; IMU++) + TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; + } + } + WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; + NWL++; + + /* Get the value of the middle point */ + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, line_first, line_last); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + + FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + + 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); + FCL /= FNORM; + + /* Here is a new version that I hope is fiinally robust */ + + DWL_MIN = WL[IWL - 1] * DVEL_MIN / CLIGHTcm; + if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ + { + /* + Now we will move right of the WL(IWL) and will never come back, mark + permanently all weak lines left of this wavelength. Unmark all + temporary marked lines. + */ + + /* Here is a new version that I hope is finally robust */ + + for (line = NLINES - 1; line >= line_last; line--) + { + if (Wlim_left[line] < WL[IWL + 2] && MARK[line] == 0) + { + line_last = line; + break; + } + } + for (line = line_first; line <= line_last; line++) + { + if (Wlim_right[line] > WL[IWL] && MARK[line] == 0) + { + line_first = line; + break; + } + } + IWL += 2; /* Advance to the next point */ + } + else + { + /* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for (line = 0; line <= line_first; line++) + { + if (Wlim_right[line] > WL[IWL - 1] && MARK[line] == 0) + { + line_first = line; + break; + } + } + for (line = line_last; line >= line_first; line--) + { + if (Wlim_left[line] < WL[IWL] && MARK[line] == 0) + { + line_last = line; + break; + } + } + } + } + return 0; +} + +int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, + double *FCBLUE, double *FCRED, double *TABLE, + int NWSIZE, int &NWL, double *WL, + short long_continuum) +{ + /* + THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMERGING + SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL + INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE + (returned as "TABLE"). + + Author: N.Piskunov + + UPDATES: 13-Sep-1993 written. + 26-Oct-1994 C++ Version + 25-Sep-2010 Modified to allow for spherical geometry in 1D models + */ + double WW, FCL, FNORM; + double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], + source_cont[MOSIZE]; + double ddd, opacity_tot_n[MOSIZE], opacity_cont_n[MOSIZE]; + double DWL_MIN; + int line, line_first, line_last, i, IMU, IM, IWL, NNWL; + + if (NWL > 0 && NWL <= NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + if (!long_continuum) + { + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + } + + line_first = 0; + line_last = NLINES - 1; + while (Wlim_right[line_first] < WL[0] && line_first < line_last) + line_first++; + while (Wlim_left[line_last] > WL[NWL - 1] && line_first < line_last) + line_last--; + + NNWL = NWL; + for (IWL = 0; IWL < NNWL; IWL++) + { + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, line_first, line_last); + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + } + } + OPMTRX(WLAST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + return 0; + } + + /* CALCULATE CONTINUUM FLUX FOR BOTH ENDS OF THE INTERVAL + FIRST WE CALCULATE FLUX AT THE BLUE END OF SPECTRAL INTERVAL */ + + WL[0] = WFIRST; + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + + TBINTG(NMU, rhox, opacity_tot, source, TABLE); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + FNORM = FCBLUE[0]; + + /* Add one point at each line center and one in between */ + + IWL = 0; + for (line = 0; line < NLINES; line++) + { + WW = WLCENT[line]; + DWL_MIN = WW * DVEL_MIN / CLIGHTcm; + if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + { + IWL++; + if (IWL > NWSIZE - 1) + return 1; + // Add one point between the previous point and the next line center + WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Half-way between the next line center and the previous wavelength point + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + FNORM = FCBLUE[IWL * NMU]; + } + + // Add one point at the line center and test if line is at all important + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WW; // Smack in the next line center + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + debug_print = 0; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + debug_print = 0; + FNORM = FCBLUE[IWL * NMU]; + } + + if (1. - TABLE[IWL * NMU] / FNORM < EPS2) + MARK[line] = 2; + } + } + + /* ... and finally add one more point at the red end of the spectral interval */ + + DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; + if (WLAST - WL[IWL] > DWL_MIN) + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + debug_print = 1; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + debug_print = 0; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; + } + else + { + FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; + } + NWL = IWL + 1; + + /* Now we go on refining the wavelength grid based on comparing the actual value + disk center intensity with linear interpolation between adjacent points */ + + IWL = 1; + line_first = 0; + line_last = NLINES - 1; + while (IWL < NWL) + { + if (NWL >= NWSIZE - 1) + return 1; + for (i = NWL; i > IWL; i--) + { + WL[i] = WL[i - 1]; + for (IMU = 0; IMU < NMU; IMU++) + TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; + } + } + WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; + NWL++; + + /* Get the value of the middle point */ + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, + line_first, line_last); + + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + FNORM = FCBLUE[IWL * NMU]; + } + + FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + + 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); + FCL /= FNORM; + + DWL_MIN = WL[IWL] * DVEL_MIN / CLIGHTcm; + if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ + { + /* Now we will move right of the WL(IWL) and will never comeback, mark + permanently all weak lines left of this wavelength. Unmark all + temporary marked lines. Here is a new version that I hope is fiinally robust */ + + for (line = NLINES - 1; line >= line_last; line--) + { + if (Wlim_left[line] < WL[IWL + 2]) + { + line_last = line; + break; + } + } + for (line = line_first; line <= line_last; line++) + { + if (Wlim_right[line] > WL[IWL]) + { + line_first = line; + break; + } + } + + IWL += 2; /* Advance to the next point */ + } + else + { + /* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for (line = 0; line <= line_first; line++) + { + if (Wlim_right[line] > WL[IWL - 1]) + { + line_first = line; + break; + } + } + for (line = line_last; line >= line_first; line--) + { + if (Wlim_left[line] < WL[IWL]) + { + line_last = line; + break; + } + } + } + } + return 0; +} + +#undef EPS3 +#undef DVEL_MIN + +#define FLUX_SCALE 1.0686475e5 + +double FCINTG(double MU, double WAVE, double *COPWL) +{ + /* + Quadratic DELO with Bezier spline RT solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + double CONWL5, HNUK; + int IM; + + /* Useful things for the Planck function */ + + CONWL5 = exp(50.7649141 - 5. * log(WAVE)); + HNUK = 1.43868e8 / WAVE; + + SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function + SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); + OPC_B = (MOTYPE == 0) ? COPWL[NRHOX - 1] / COPSTD[NRHOX - 1] : COPWL[NRHOX - 1]; // Opacities + OPC_C = (MOTYPE == 0) ? COPWL[NRHOX - 2] / COPSTD[NRHOX - 2] : COPWL[NRHOX - 2]; + + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point + OPC_C = (MOTYPE == 0) ? COPWL[IM - 1] / COPSTD[IM - 1] : COPWL[IM - 1]; + /* + !::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ! New version based on monotoneous quadratic Bezier splines + ! + ! If we define for points A and B along a ray: + ! u = (tau - tau_a)/(tau_b - tau_a) + ! then any function can be fit with a Bezier spline as + ! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) + ! where C is the local control parameter. + ! + ! We solve RT using short characteristics method in order to get the intensity + ! propagating through point IM in the direction IM+1->IM->IM+1: + ! I_b = eps * I_a + b + ! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab + ! eps = exp(-delta) + ! delta = tau_b - tau_a + ! delta' = tau_c - tau_b + ! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) + ! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) + ! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) + ! S_a - source function in the upwind point A + ! S_b - source function in the central point B + ! Cont_ab - local control parameter + ! + ! Control parameter for interval [x_a, x_b] can be computed in two ways + ! C' = f(x_a) + delta/2*S'_a + ! and + ! C" = f(x_b) - delta/2*S'_b + ! + ! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 + ! For the first step: Cont_ab = C" + ! For the last step: Cont_ab = C' + ! + ! If D(b-1/2)*D(b+1/2) > 0 then + ! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) + ! Else + ! S'_b = 0 + ! + ! D(b-1/2) = (S_b - S_a) / delta + ! D(b+1/2) = (S_c - S_b) / delta' + ! lambda = [1 + delta'/(delta + delta')]/3 + ! + ! A few additional notations: + ! U_0 = 1 - eps + ! U_1 = 2/delta + ! U_2 = 2/delta^2 = U_1/delta + ! U_3 = U_0 * U_1 + ! U_4 = U_3 / delta + ! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 + ! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 + ! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 + ! + ! Special care must be take when delta is small. + ! In this case (using x instead of delta to make formulas shorter) + ! + ! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 + ! U_1 = 2/x + ! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 + ! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 + ! and + ! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 + ! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 + ! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 + ! + ! Note that we kept the 3rd order in x throughout the whole expansion. + ! + ! In order to compute delta and delta' we approximate the opacity between + ! points [A,B] and [B,C] with Bezier spline as explained above and integrate + ! the optical path analytically. Note that the control parameters are different + ! for [A,B] and [B,C]: + ! delta = L_ab/3*(k_a + k_b + C_ab) + ! delta' = L_bc/3*(k_b + k_c + C_bc) + ! + ! C_ab = k_b - d_ab/2*S'_b + ! C_bc = k_b + d_bc/2*S'_b + ! + ! Now to the the actual computing. delta and delta' first (assuming equispaced + ! geometrical grid lambda is 1/2): + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; + STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + + /* Continuum intensity at the surface */ + + return INTENSITY * FLUX_SCALE; +} + +void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ + /* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, IMU; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY = (grazing) ? 0. : 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the boundary + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]); + STEP_BC = (RHOX[IM] - RHOX[IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + *RESULT = INTENSITY * FLUX_SCALE; +} + +void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) +{ + /* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[NRHOX - 1] - rhox[NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (rhox[IM + 1] - rhox[IM]); + STEP_BC = (rhox[IM] - rhox[IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + *RESULT = INTENSITY * FLUX_SCALE; +} + +void TBINTG(int Nmu, double rhox[], double opacity[], double source[], + double RESULT[]) +{ + /* + RT solver for plane parallel geometry + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + Feb 14, 2011 Move the mu loop inside TBINTG to speed up things + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; + double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; + int IM, imu; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + for (imu = 0; imu < Nmu; imu++) + { + DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[imu * NRHOX + NRHOX - 1] - rhox[imu * NRHOX + NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY[imu] = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom + SPRIME_SAVE[imu] = 0.0; // Initialize S' + } + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + for (imu = 0; imu < Nmu; imu++) + { + STEP_AB = (rhox[imu * NRHOX + IM + 1] - rhox[imu * NRHOX + IM]); + STEP_BC = (rhox[imu * NRHOX + IM] - rhox[imu * NRHOX + IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE[imu]; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE[imu] = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY[imu] = EPS * INTENSITY[imu] + B; + } + } + for (imu = 0; imu < Nmu; imu++) + RESULT[imu] = INTENSITY[imu] * FLUX_SCALE; +} + +void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) +{ + /* + Quadratic DELO with Bezier spline RT solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + double CONWL5, HNUK, MU, XK[MOSIZE]; + int IM, IMU; + + /* Useful things for the Planck function */ + + CONWL5 = exp(50.7649141 - 5. * log(WLCENT[LINE])); + HNUK = 1.43868e8 / WLCENT[LINE]; + + OPMTRX1(LINE, XK); + + if (MOTYPE) + for (IM = 0; IM < NRHOX; IM++) + XK[IM] = XK[IM] + contop[IM]; + else + for (IM = 0; IM < NRHOX; IM++) + XK[IM] = XK[IM] + contop[IM] / COPSTD[IM]; + + for (IMU = 0; IMU < NMU; IMU++) + { + MU = MUs[IMU]; + SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function + SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); + OPC_B = XK[NRHOX - 1]; // Opacities + OPC_C = XK[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point + OPC_C = XK[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; + STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + RESULT[IMU] = INTENSITY * FLUX_SCALE; + } +} + +#undef FLUX_SCALE + +extern "C" char const *SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ +{ + int MOTYPE_orig; + short i, j, nrhox; + double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; + + if (n < 3) + { + strcpy(result, "Not enough arguments"); + return result; + } + WAVE = *(double *)arg[0]; /* Wavelength */ + i = *(short *)arg[1]; /* Length of IDL opacity array */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[2]; /* Line opacity */ + a2 = (double *)arg[3]; /* Continuum opacity including scatter */ + a3 = (double *)arg[4]; /* Scatter */ + a4 = (double *)arg[5]; /* Total source function */ + a5 = (double *)arg[6]; /* Continuum source function */ + MOTYPE_orig = MOTYPE; /* Save MOTYPE */ + MOTYPE = -1; /* Set MOTYPE to return only line opacity */ + + /* Allocate temporary arrays */ + + CALLOC(XK, NRHOX, double); + CALLOC(XC, NRHOX, double); + CALLOC(SRC, NRHOX, double); + CALLOC(SRC_CONT, NRHOX, double); + + AutoIonization(); + OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES - 1); + + for (i = 0; i < nrhox; i++) + { + a1[i] = XK[i]; + a2[i] = XC[i]; + a3[i] = SIGH[i] + SIGEL[i] + SIGH2[i] + SIGHE[i]; + a4[i] = SRC[i]; + a5[i] = SRC_CONT[i]; + } + + FREE(XK); + FREE(XC); + FREE(SRC); + FREE(SRC_CONT); + + MOTYPE = MOTYPE_orig; + return &OK_response; +} + +#define Z 4.9946686e-21 +#define C4PI CLIGHT * 4. * PI +#define PI4 4. * PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + +void LINEOPAC(int LINE) +{ + /* + This function computes central line opacity without the + profile and the line width. The exception is the Hydrogen + lines that are treated inside OPMTRX. Line opacity is per gram + of matter in cm^2/g. + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM + m*c + + The Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function + */ + + double HNUXXX, DDWL, WAVE; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, UAV, V4, W4, VOIGT, + XXRHO, XNELEC, XNATOM, XTK, XSTIM, VH, H1FRC, HE1FRC, H2molFRC, + GVWPRT, TEMP3, TEMP6, ALINE, WLC, FR, EFRACT, SHFT, TEMPER, + DOPL, GQST, GVW, CW, GAMTOT, Vmicro, VTURB2, ALINE1, + SIGMA, ALPHA, GX, X, GAMMAF, VBAR, CONWL5, HNUK; + double opac[MOSIZE]; + short ion, ITAU; + int i_cont; + + WAVE = WLCENT[LINE]; + CONTOP(WAVE, opac); + ALMAX[LINE] = 0.; + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + HNUXXX = CLIGHT * 6.6256e-27 / WAVE; + XXRHO = RHO[ITAU]; /* Density */ + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + Vmicro = VTURB[ITAU]; + OPCON = opac[ITAU]; + + /* Fractions of H I and He I */ + + H1FRC = H1FRACT[ITAU]; + HE1FRC = HE1FRACT[ITAU]; + H2molFRC = H2molFRACT[ITAU]; + + /* Some other useful things */ + + XTK = TEMPER * 1.38054e-16; + XSTIM = 1. - exp(-HNUXXX / XTK); + TEMP6 = pow(TEMPER / 10000., 1. / 6.) * XNELEC; + TEMP3 = pow(TEMPER / 10000., 0.3) * (H1FRC + 0.413 * HE1FRC + + (flagH2broad ? 0.876 * H2molFRC : 0.)); + + /* VTURB is in km/s, 1.E13 converts C to km/s, so VTURB2 is dimensionless */ + VTURB2 = 1.e26 / CLIGHT / CLIGHT * Vmicro * Vmicro; + + /* Loop through spectral lines */ + + if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) + { + AVOIGT[ITAU][LINE] = 1.; + VVOIGT[ITAU][LINE] = 1.; + LINEOP[ITAU][LINE] = 0.; + MARK[LINE] = 2; + } + else + { + WLC = WLCENT[LINE]; + ion = ION[LINE]; /* ion==1 for neutrals */ + + /* The fraction number of absorbing atoms */ + + FR = FRACT[ITAU][SPINDEX[LINE]]; + EFRACT = FR * exp(-EXCIT[LINE] / (8.6171e-5 * TEMPER)); + + /* Wavelength independent things for a given line */ + + YABUND[LINE] = Z * GF[LINE]; + XMASS[LINE] = 1.66355e24 / CLIGHT / CLIGHT / MOLWEIGHT[SPINDEX[LINE]]; + EXCUP[LINE] = EXCIT[LINE] + 1. / (WLC * 8065.544e-8); + if (!AUTOION[LINE] && (GAMVW[LINE] == 0. || GAMQST[LINE] == 0.)) + { + ENU4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCUP[LINE])); + ENU4[LINE] = ENU4[LINE] * ENU4[LINE]; + ENL4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCIT[LINE])); + ENL4[LINE] = ENL4[LINE] * ENL4[LINE]; + } + + /* Radiative damping */ + + GAMRAD[LINE] = (GAMRAD[LINE] > 0.0) ? GAMRAD[LINE] : 0.222e16 / (WLC * WLC); + + /* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; + Stark damping for those will be computed in subroutine GAMHE */ + + IDHEL[LINE] = -1; + if (!strncmp(spname + 8 * LINE, "He ", 3) && !MARK[LINE]) + { + switch ((int)floor(WLC)) + { + case 3819: + IDHEL[LINE] = 0; + break; + case 3867: + IDHEL[LINE] = 1; + break; + case 3871: + IDHEL[LINE] = 2; + break; + case 3888: + IDHEL[LINE] = 3; + break; + case 3926: + IDHEL[LINE] = 4; + break; + case 3964: + IDHEL[LINE] = 5; + break; + case 4009: + IDHEL[LINE] = 6; + break; + case 4120: + case 4121: + IDHEL[LINE] = 7; + break; + case 4143: + IDHEL[LINE] = 8; + break; + case 4168: + case 4169: + IDHEL[LINE] = 9; + break; + case 4437: + IDHEL[LINE] = 10; + break; + case 4471: + IDHEL[LINE] = 11; + break; + case 4713: + IDHEL[LINE] = 12; + break; + case 4921: + case 4922: + IDHEL[LINE] = 13; + break; + case 5015: + case 5016: + IDHEL[LINE] = 14; + break; + case 5047: + IDHEL[LINE] = 15; + break; + case 5875: + IDHEL[LINE] = 16; + break; + case 6678: + IDHEL[LINE] = 17; + break; + case 4026: + IDHEL[LINE] = 18; + break; + case 4387: + case 4388: + IDHEL[LINE] = 19; + break; + default: + break; + } + } + + /* Doppler broadening: DOPL is in fact delta_lambda/lambda + DLDOPL is delta_lambda in Angstroems + DNDOPL is delta_nu in Hz. */ + + DOPL = sqrt(TEMPER * XMASS[LINE] + VTURB2); + DLDOPL = WAVE * DOPL; + VVOIGT[ITAU][LINE] = 1. / DLDOPL; + DNDOPL = DOPL / WAVE; + + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + double HNORM; + + HNORM = SQRTPI * EFRACT * YABUND[LINE] * XSTIM / XXRHO; + VVOIGT[ITAU][LINE] = DOPL; + LINEOP[ITAU][LINE] = HNORM; + ALMAX[LINE] = 1.e6; + } + else // Non-hydrogen line + { + + /* Qudratic Stark effect (if the constant is available, compute according + to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich + tables are used. */ + + if (IDHEL[LINE] < 0) /* If not Helium */ + { + if (GAMQST[LINE] > 0.0 || AUTOION[LINE]) + GQST = GAMQST[LINE] * TEMP6; + else + { + GQST = (ion - 1) ? 5.42e-7 * ENU4[LINE] * XNELEC / ((ion + 1) * (ion + 1)) : 2.26e-7 * ENU4[LINE] * XNELEC; + } + } + else /* Compute Stark broadenning for Helium separately */ + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); + } + + /* Van der Waals damping parameter */ + if (ANSTEE[LINE]) + { + /* + This van der Waals part is written by Paul Barklem + Compute the broadening by hydrogen from cross-section data which is in m^2 + Unpack the temperature dependent van der Waals parameters: + integer part is SIGMA and decimal part is ALPHA. + */ + SIGMA = ((int)GAMVW[LINE]) * A0 * A0; + ALPHA = GAMVW[LINE] - (int)GAMVW[LINE]; + + // Compute the Gamma function of X, this function is valid over the range 1 0.0) || AUTOION[LINE]) + { // Input was log line width per unit density (rad/s cm^3) + GVW = GAMVW[LINE] * TEMP3 * VW_scale; + } + else + { // Input was zero and so we use Unsold theory + CW = 1.61e-33 * (ENU4[LINE] - ENL4[LINE]) / (ion * ion); + GAMVW[LINE] = 78654.213 * pow(CW, 0.4); + GVW = GAMVW[LINE] * TEMP3 * VW_scale; + } + + /* Total broadening and VOIGT function parameters */ + + GAMTOT = GAMRAD[LINE] + GQST + GVW; + AVOIGT[ITAU][LINE] = GAMTOT / (DNDOPL * C4PI); + A = AVOIGT[ITAU][LINE]; + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + UAV = A * A; + if (A >= 15.) + W4 = A * 0.5641896 / (0.5 + UAV); + else if (A >= 5.5) + W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); + else if (A >= -0.176) + W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / + (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); + else + { + W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); + V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); + W4 = exp(UAV) - W4 / V4; + } + VOIGT = W4; + + /* Line absorption without the VOIGT function */ + + LINEOP[ITAU][LINE] = EFRACT * YABUND[LINE] * XSTIM / (XXRHO * DNDOPL); + if (LINEOP[ITAU][LINE] * VOIGT / OPCON > ALMAX[LINE]) + ALMAX[LINE] = LINEOP[ITAU][LINE] * VOIGT / OPCON; + } + } + } +} + +void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, + double *source_cont, int LINE_START, int LINE_FINISH) +{ + /* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM + WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) + m*c + + where the line profile f(wl) is assumed to be nomalized so that: + + \integ f(wl-wl0) d wl = 1 + + This is true for Voigt, Hydrogen and (I hope) Fano profiles. + 1 + E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) + sqrt(pi)*del_nu_Dopp + where del_Dopp = DNDOPL is in Hz, + + where H(a,v) is the Voigt function with normalization: + \integ H(a,v) d v = sqrt(pi) + + Two Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function + */ + + double HNUXXX, DDWL; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + double opcon[MOSIZE]; + short ion, ITAU; + int i_cont; + int LINE; + + CONWL5 = exp(50.7649141 - 5. * log(WAVE)); + HNUK = 1.43868e8 / WAVE; + for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) + ALMAX[LINE] = 0.; + + CONTOP(WAVE, opcon); + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + OPCON = opcon[ITAU]; + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + + EHNUKT = exp(HNUK / TEMPER); + if (initNLTE) + { + SRC_cont = CONWL5 / (EHNUKT - 1.); // LTE source function used for continuum + source_cont[ITAU] = SRC_cont; + source_line[ITAU] = 0.; + } + else + { + source_cont[ITAU] = CONWL5 / (EHNUKT - 1.); + source_line[ITAU] = source_cont[ITAU]; + } + + /* Loop through spectral lines */ + + ALINE = 0.; + for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) + { + if (MARK[LINE] || WAVE <= Wlim_left[LINE] || WAVE >= Wlim_right[LINE]) + continue; + if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) + continue; + WLC = WLCENT[LINE]; + + if (initNLTE) // NLTE correction + { + XNLTE = BNLTE_low[LINE][ITAU] / (EHNUKT - 1.) * + (EHNUKT - BNLTE_upp[LINE][ITAU] / BNLTE_low[LINE][ITAU]); + SRC_line = CONWL5 / // NLTE source function for line + (BNLTE_low[LINE][ITAU] / BNLTE_upp[LINE][ITAU] * EHNUKT - 1.); + } + + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; + double HNORM; + float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; + double wave, wlcent; + + NBLO = (int)(GAMQST[LINE] + 0.1); + NBUP = (int)(GAMVW[LINE] + 0.1); + + temper = TEMPER; + xnelec = XNE[ITAU]; + h1frc = H1FRACT[ITAU]; + he1frc = HE1FRACT[ITAU]; + wave = WAVE; + wlcent = WLCENT[LINE]; + dopl = VVOIGT[ITAU][LINE]; + hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, + h1frc, he1frc, dopl, aline1, PATH, &PATHLEN, &change_byte_order); + ALINE1 = aline1 * LINEOP[ITAU][LINE] * wave * wave; + if (initNLTE) + { + ALINE1 *= XNLTE; // NLTE correction to the line opacity + source_line[ITAU] += ALINE1 * SRC_line; + } + ALMAX[LINE] = ALINE1 / OPCON; + } + else // Non-hydrogen line + { + double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; + + if (IDHEL[LINE] > 0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + WLC = WLC + SHFT; + } + + A = AVOIGT[ITAU][LINE]; + V = (WAVE - WLC) * VVOIGT[ITAU][LINE]; + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + TR = A; + TI = -V; + UR = A * A - V * V; + UI = -2 * A * V; + SAV = fabs(V) + A; + if (SAV >= 15.) + { + UR = UR + 0.5; + XX = max(A * A, V * V); + TR = TR / XX; + TI = TI / XX; + UR = UR / XX; + UI = UI / XX; + VOIGT = 0.5641896 * (TR * UR + TI * UI) / (UR * UR + UI * UI); + } + else if (SAV >= 5.5) + { + X1 = UR * 0.5641896 + 1.410474; + Y1 = UI * 0.5641896; + XX = X1 * TR - Y1 * TI; + YY = X1 * TI + Y1 * TR; + X1 = UR + 3.; + Y1 = UI; + UU = X1 * UR - Y1 * UI + 0.75; + VV = X1 * UI + Y1 * UR; + VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + else if (A >= 0.195 * fabs(V) - 0.176) + { + X1 = 3.778987 + TR * 0.5642236; + Y1 = TI * 0.5642236; + X2 = X1 * TR - Y1 * TI + 11.96482; + Y2 = X1 * TI + Y1 * TR; + X1 = X2 * TR - Y2 * TI + 20.20933; + Y1 = X2 * TI + Y2 * TR; + XX = X1 * TR - Y1 * TI + 16.4955; + YY = X1 * TI + Y1 * TR; + X1 = TR + 6.699398; + Y1 = TI; + X2 = X1 * TR - Y1 * TI + 21.69274; + Y2 = X1 * TI + Y1 * TR; + X1 = X2 * TR - Y2 * TI + 39.27121; + Y1 = X2 * TI + Y2 * TR; + X2 = X1 * TR - Y1 * TI + 38.82363; + Y2 = X1 * TI + Y1 * TR; + UU = X2 * TR - Y2 * TI + 16.4955; + VV = X2 * TI + Y2 * TR; + VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + else + { + X1 = 1.320522 - UR * 0.56419; + Y1 = -UI * 0.56419; + X2 = 35.76683 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 219.0313 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 1540.787 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 3321.9905 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 36183.31 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + XX = X2 * TR - Y2 * TI; + YY = X2 * TI + Y2 * TR; + X1 = 1.841439 - UR; + Y1 = -UI; + X2 = 61.57037 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 364.2191 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 2186.181 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 9022.228 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 24322.84 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + UU = 32066.6 - (X2 * UR - Y2 * UI); + VV = -(X2 * UI + Y2 * UR); + VOIGT = exp(UR) * cos(UI) - (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + + /* Line absorption with the VOIGT function */ + + ALINE1 = VOIGT * LINEOP[ITAU][LINE]; + if (initNLTE) + { + ALINE1 *= XNLTE; // NLTE correction to the line opacity + source_line[ITAU] += ALINE1 * SRC_line; + } + if (ALINE1 / OPCON > ALMAX[LINE]) + ALMAX[LINE] = ALINE1 / OPCON; + } + ALINE += ALINE1; + } + + /* Compute total opacity */ + + if (MOTYPE > 0) // RHOX model + { + XK[ITAU] = ALINE + OPCON; + XC[ITAU] = OPCON; + } + else if (MOTYPE == 0) // TAU model + { + XK[ITAU] = (ALINE + OPCON) / COPSTD[ITAU]; + XC[ITAU] = OPCON / COPSTD[ITAU]; + } + else if (MOTYPE == -1) + { + XK[ITAU] = ALINE; + XC[ITAU] = OPCON; + } + if (initNLTE) + source_line[ITAU] = (source_line[ITAU] + OPCON * SRC_cont) / (ALINE + OPCON); + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void OPMTRX1(int LINE, double *XK) +{ + /* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL + WAVELENGTH OF LINE "LINE". + + For comments and constants description see OPMTRX above. + + Author: N.Piskunov + + C++ Version: January 15, 1999 + LAST UPDATE: See OPMTRX above + */ + +#define Z 0.026540045e0 +#define PI4 4. * PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + + double OPCON, A, UAV, W4, V4, + XNELEC, XNATOM, ALINE, VOIGT, + TEMPER, DOPL; + short ITAU; + + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + + /* Loop through spectral lines */ + + ALINE = 0.; + { + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; + float temper, xnelec, h1frc, he1frc, dopl, aline; + double wave, wlcent; + + NBLO = (int)(GAMQST[LINE] + 0.1); + NBUP = (int)(GAMVW[LINE] + 0.1); + temper = TEMPER; + xnelec = XNELEC; + h1frc = H1FRACT[ITAU]; + he1frc = HE1FRACT[ITAU]; + dopl = VVOIGT[ITAU][LINE]; + wave = WLCENT[LINE]; + wlcent = WLCENT[LINE]; + + hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, + h1frc, he1frc, dopl, aline, PATH, &PATHLEN, &change_byte_order); + ALINE = aline * LINEOP[ITAU][LINE]; + } + else // Non-hydrogen line + { + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + A = AVOIGT[ITAU][LINE] * WLCENT[LINE]; + UAV = A * A; + if (A >= 15.) + W4 = A * 0.5641896 / (0.5 + UAV); + else if (A >= 5.5) + W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); + else if (A >= -0.176) + W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / + (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); + else + { + W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); + V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); + W4 = exp(UAV) - W4 / V4; + } + VOIGT = W4; + + /* Line absorption with the VOIGT function */ + + ALINE = VOIGT * LINEOP[ITAU][LINE] * WLCENT[LINE]; + } + } + + /* Compute total opacity */ + + if (MOTYPE > 0) + XK[ITAU] = ALINE; + else if (MOTYPE == 0) + XK[ITAU] = ALINE / COPSTD[ITAU]; + else if (MOTYPE == -1) + XK[ITAU] = ALINE; + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void GAMHE(short IND, double temp, double ANE, double ANP, + double &GAM, double &SHIFT) +{ + /* NEUTRAL HELIUM STARK BROADENING PARAMETERS + AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 + OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) + */ + static double W[20][5] = + /* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ + {{5.990, 6.650, 6.610, 6.210, 3819.60}, + {2.950, 3.130, 3.230, 3.300, 3867.50}, + {109.000, 94.400, 79.500, 65.700, 3871.79}, + {0.142, 0.166, 0.182, 0.190, 3888.65}, + {70.700, 60.700, 50.900, 41.900, 3926.53}, + {1.540, 1.480, 1.400, 1.290, 3964.73}, + {41.600, 50.500, 57.400, 65.800, 4009.27}, + {1.320, 1.350, 1.380, 1.460, 4120.80}, + {7.830, 8.750, 8.690, 8.040, 4143.76}, + {5.830, 6.370, 6.820, 6.990, 4168.97}, + {2.280, 2.320, 2.360, 2.430, 4437.55}, + {2.470, 2.200, 1.910, 1.650, 4471.50}, + {0.588, 0.620, 0.641, 0.659, 4713.20}, + {2.600, 2.480, 2.240, 1.960, 4921.93}, + {0.627, 0.597, 0.568, 0.532, 5015.68}, + {1.050, 1.090, 1.110, 1.140, 5047.74}, + {0.277, 0.298, 0.296, 0.293, 5875.70}, + {0.714, 0.666, 0.602, 0.538, 6678.15}, + {3.490, 3.630, 3.470, 3.190, 4026.20}, + {4.970, 5.100, 4.810, 4.310, 4387.93}}; + static double V[20][4] = + /* PROTONS T= 5000 10000 20000 40000 */ + {{1.520, 4.540, 9.140, 10.200}, + {0.607, 0.710, 0.802, 0.901}, + {0.000, 0.000, 0.000, 0.000}, + {0.0396, 0.0434, 0.0476, 0.0526}, + {0.000, 0.000, 0.000, 0.000}, + {0.507, 0.585, 0.665, 0.762}, + {0.930, 1.710, 13.600, 27.200}, + {0.288, 0.325, 0.365, 0.410}, + {1.330, 6.800, 12.900, 14.300}, + {1.100, 1.370, 1.560, 1.760}, + {0.516, 0.579, 0.650, 0.730}, + {1.520, 1.730, 1.830, 1.630}, + {0.128, 0.143, 0.161, 0.181}, + {2.040, 2.740, 2.950, 2.740}, + {0.187, 0.210, 0.237, 0.270}, + {0.231, 0.260, 0.291, 0.327}, + {0.0591, 0.0650, 0.0719, 0.0799}, + {0.231, 0.260, 0.295, 0.339}, + {2.180, 3.760, 4.790, 4.560}, + {1.860, 5.320, 7.070, 7.150}}; + static double SHIFTE[20][4] = + /* Shifts due to electrons */ + {{-0.698, -0.558, -0.354, -0.216}, + {1.800, 1.930, 1.810, 1.670}, + {8.510, 5.340, 2.560, 1.560}, + {0.075, 0.061, 0.049, 0.035}, + {7.130, 4.270, 1.960, 0.560}, + {-0.459, -0.345, -0.249, -0.179}, + {10.400, 20.700, 29.700, 38.000}, + {0.890, 0.931, 0.851, 0.677}, + {0.924, 0.856, 0.775, 0.656}, + {3.120, 3.430, 3.490, 3.500}, + {1.690, 1.600, 1.270, 0.906}, + {0.062, -0.064, -0.015, -0.006}, + {0.409, 0.456, 0.439, 0.349}, + {0.436, 0.368, 0.298, 0.221}, + {-0.236, -0.179, -0.132, -0.095}, + {0.730, 0.745, 0.668, 0.528}, + {-0.073, -0.040, -0.012, -0.005}, + {0.249, 0.222, 0.180, 0.144}, + {-0.425, -0.315, -0.209, -0.136}, + {0.665, 0.558, 0.450, 0.336}}; + static double SHIFTP[20][4] = + /* Shifts due to protons */ + {{0.000, 0.055, 1.790, 6.100}, + {0.243, 0.422, 0.579, 0.725}, + {0.000, 0.000, 0.000, 0.000}, + {0.028, 0.033, 0.039, 0.044}, + {0.000, 0.000, 0.000, 0.000}, + {-0.232, -0.367, -0.488, -0.602}, + {0.000, 0.000, 0.089, 4.630}, + {0.170, 0.234, 0.294, 0.351}, + {0.000, 0.028, 1.540, 6.750}, + {0.280, 0.676, 1.030, 1.340}, + {0.465, 0.532, 0.604, 0.684}, + {1.350, 1.560, 1.840, 2.110}, + {0.094, 0.117, 0.139, 0.161}, + {0.261, 1.140, 2.010, 2.650}, + {-0.131, -0.164, -0.197, -0.231}, + {0.158, 0.203, 0.246, 0.288}, + {-0.045, -0.052, -0.060, -0.069}, + {0.171, 0.211, 0.250, 0.292}, + {0.002, 0.544, 2.200, 3.680}, + {0.001, 0.359, 2.770, 5.140}}; + static double C[20] = {0., 0., 1.83e-4, 0., 1.13e-4, 0., 0., 0., 0., 0., 1.6e-4, + 0., 0., 0., 0., 0., 0., 0., 0., 0.}; + static double TT1 = 3.699, TT2 = 4., TT3 = 4.301, TT4 = 4.602; + double TLG, TJ, TJ0, TJ1, TJ2; + short J; + + if (W[IND][0] != 0.0) + { + + /* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ + + TLG = log10(temp); + if (TLG <= TT3) + { + J = 3; + TJ = (TT3 - TT2) * (TT3 - TT1) * (TT2 - TT1); + TJ0 = (TLG - TT1) * (TLG - TT2) * (TT2 - TT1) / TJ; + TJ1 = (TLG - TT1) * (TT3 - TLG) * (TT3 - TT1) / TJ; + TJ2 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; + } + else + { + J = 4; + TJ = (TT4 - TT3) * (TT4 - TT2) * (TT3 - TT2); + TJ0 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; + TJ1 = (TLG - TT2) * (TT4 - TLG) * (TT4 - TT2) / TJ; + TJ2 = (TLG - TT3) * (TLG - TT4) * (TT4 - TT3) / TJ; + } + GAM = ((TJ0 * W[IND][J] + TJ1 * W[IND][J - 1] + TJ2 * W[IND][J - 2]) * ANE + (TJ0 * V[IND][J] + TJ1 * V[IND][J - 1] + TJ2 * V[IND][J - 2]) * ANP) * 1.884e3 / (W[IND][4] * W[IND][4]); + if (GAM < 0.) + GAM = 0.; + SHIFT = (TJ0 * SHIFTE[IND][J] + TJ1 * SHIFTE[IND][J - 1] + TJ2 * SHIFTE[IND][J - 2]) * (ANE / 1.e16) + + (TJ0 * SHIFTP[IND][J] + TJ1 * SHIFTP[IND][J - 1] + TJ2 * SHIFTP[IND][J - 2]) * (ANP / 1.e16); + } + else + { + GAM = C[IND] * pow(temp, 0.16667) * ANE; + SHIFT = 0; + } +} + +double VACAIR(double W) +{ + // W IS VACUUM WAVELENGTH IN Angstroms + + double WAVEN; + + WAVEN = 1.e8 / W; + WAVEN *= WAVEN; + return W / (1.00008342130 + 2406030.0 / (1.30e10 - WAVEN) + 15997.0 / (3.89e9 - WAVEN)); +} diff --git a/src/sme/sme_synth_faster.h b/src/sme/sme_synth_faster.h index 2be81b5..5ead4c0 100644 --- a/src/sme/sme_synth_faster.h +++ b/src/sme/sme_synth_faster.h @@ -20,19 +20,19 @@ #define DATAFILE_BPO "bpo_self.grid.INTEL" #define DATAFILE_VCS "vcsbalmer.dat" -#ifndef IDL_DEFINE -#define IDL_DEFINE -// Define IDL String -typedef int IDL_STRING_SLEN_T; -#define IDL_STRING_MAX_SLEN 2147483647 +// #ifndef IDL_DEFINE +// #define IDL_DEFINE +// // Define IDL String +// typedef int IDL_STRING_SLEN_T; +// #define IDL_STRING_MAX_SLEN 2147483647 -typedef struct -{ /* Define string descriptor */ - IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ - short stype; /* type of string, static or dynamic */ - char *s; /* Addr of string */ -} IDL_STRING; -#endif +// typedef struct +// { /* Define string descriptor */ +// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ +// short stype; /* type of string, static or dynamic */ +// char *s; /* Addr of string */ +// } IDL_STRING; +// #endif // define global parameter access extern "C" int SME_DLL GetNLINES(void); extern "C" short SME_DLL GetNRHOX(void); From 2833731a48ae5d0115dc4652fdd6012471b39968 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 16:34:16 +0900 Subject: [PATCH 04/88] cpp update in new branch --- src/sme/sme_synth_faster.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index c58c6f2..0b5b444 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7609,6 +7609,8 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; INTENSITY=EPS*INTENSITY+B; } + printf("INTENSITY*=%f, FLUX_SCALE=%f\n", INTENSITY, FLUX_SCALE); + fflush(stdout); RESULT[IMU]=INTENSITY*FLUX_SCALE; } } From 2e6a5447bf781e17ac268a48dcb57b5a13b46f00 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 16:42:45 +0900 Subject: [PATCH 05/88] cpp update in new branch --- src/sme/sme_synth_faster.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 0b5b444..b04c946 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7539,6 +7539,7 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) OPC_C=XK[NRHOX-2]; DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C))*MU; INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Intensity at the bottom + printf("bottom INTENSITY=%f, SRC_B=%f, SRC_C=%f, DBNU=%f\n", INTENSITY, SRC_B, SRC_C,DBNU); SPRIME_SAVE=0.0; // Initialize S' @@ -7608,8 +7609,9 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) */ B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; INTENSITY=EPS*INTENSITY+B; + printf("point B INTENSITY=%f, EPS=%f, B=%f\n", INTENSITY, EPS, B); } - printf("INTENSITY*=%f, FLUX_SCALE=%f\n", INTENSITY, FLUX_SCALE); + printf("Final INTENSITY=%f\n", INTENSITY); fflush(stdout); RESULT[IMU]=INTENSITY*FLUX_SCALE; } From 696cbc48637b23feb7a88d0b50c7c60118da726a Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 17:09:51 +0900 Subject: [PATCH 06/88] cpp update in new branch --- src/sme/sme_synth_faster.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index b04c946..08bed00 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7517,6 +7517,8 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) double CONWL5, HNUK, MU, XK[MOSIZE]; int IM, IMU; + printf("Start, EPS=%f\n", EPS); + /* Useful things for the Planck function */ CONWL5=exp(50.7649141-5.*log(WLCENT[LINE])); @@ -7568,6 +7570,7 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) Next we switch to optical depth and compute the contribution from the source function: */ + printf("DELTA=%f, EPS=%f\n", DELTA, exp(-DELTA)); EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow /* Calculate parabolic coefficients for the source function @@ -7609,7 +7612,9 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) */ B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; INTENSITY=EPS*INTENSITY+B; - printf("point B INTENSITY=%f, EPS=%f, B=%f\n", INTENSITY, EPS, B); + printf("point B: IM=%d MU=%f\n", IM, MU); + printf("point B: INTENSITY=%f, EPS=%f, B=%f\n", INTENSITY, EPS, B); + fflush(stdout); } printf("Final INTENSITY=%f\n", INTENSITY); fflush(stdout); From c14b9ee124d854cdef60f29c7db764f0ef0a9a1f Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 17:28:42 +0900 Subject: [PATCH 07/88] cpp update in new branch --- src/sme/sme_synth_faster.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 08bed00..2b23557 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7553,6 +7553,9 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) OPC_B=OPC_C; SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point OPC_C=XK[IM-1]; + printf("i=%d\n", IM); + printf("OPC_C=%f\n", OPC_C); + fflush(stdout); /* Steps in monochromatic optical depth */ @@ -7570,7 +7573,8 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) Next we switch to optical depth and compute the contribution from the source function: */ - printf("DELTA=%f, EPS=%f\n", DELTA, exp(-DELTA)); + // printf("DELTA=%f, STEP_AB=%f, OPC_A=%f, OPC_B=%f, CNTR_AB=%f\n", DELTA, STEP_AB, OPC_A, OPC_B, CNTR_AB); + // fflush(stdout); EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow /* Calculate parabolic coefficients for the source function From f2401c3cfbb00ca1359bd3ade3487c63a824b090 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 17:49:31 +0900 Subject: [PATCH 08/88] cpp update in new branch --- src/sme/sme_synth_faster.cpp | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 2b23557..a881656 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7517,8 +7517,6 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) double CONWL5, HNUK, MU, XK[MOSIZE]; int IM, IMU; - printf("Start, EPS=%f\n", EPS); - /* Useful things for the Planck function */ CONWL5=exp(50.7649141-5.*log(WLCENT[LINE])); @@ -7526,6 +7524,8 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) // if(LINE==42177) OPMTRX1(LINE,XK,1); else OPMTRX1(LINE,XK,0); OPMTRX1(LINE,XK); + printf("outside "); + printf("%f, ", XK); // if(LINE==42177) for(IM=0; IM0) XK[ITAU]=ALINE; else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; else if(MOTYPE==-1) XK[ITAU]=ALINE; + printf("%f, ", XK[ITAU]); } + printf("\n"); } #undef Z From 46a73d4eba6d9314a6680fe2b07e232f1035ab06 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 19:07:44 +0900 Subject: [PATCH 09/88] cpp update - correct line cdepth bug --- src/sme/sme_synth_faster.cpp | 13 +------------ src/sme/sme_synth_faster.h | 3 ++- 2 files changed, 3 insertions(+), 13 deletions(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index a881656..1a34a0b 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -7524,8 +7524,6 @@ void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) // if(LINE==42177) OPMTRX1(LINE,XK,1); else OPMTRX1(LINE,XK,0); OPMTRX1(LINE,XK); - printf("outside "); - printf("%f, ", XK); // if(LINE==42177) for(IM=0; IM0) XK[ITAU]=ALINE; else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; else if(MOTYPE==-1) XK[ITAU]=ALINE; - printf("%f, ", XK[ITAU]); } - printf("\n"); } #undef Z diff --git a/src/sme/sme_synth_faster.h b/src/sme/sme_synth_faster.h index 5ead4c0..2a203c7 100644 --- a/src/sme/sme_synth_faster.h +++ b/src/sme/sme_synth_faster.h @@ -8,7 +8,7 @@ // The SME library version (and compilation date) #ifndef VERSION -#define VERSION "6.03, July 2019" +#define VERSION "6.11, February 2025" #endif /* Datafile locations */ @@ -66,3 +66,4 @@ extern "C" const char *SME_DLL Transf(int n, void *arg[]); / extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /* Get contribution function */ \ No newline at end of file From 2b7cff7cdbea4e57d4ff4800f4267a3498c89efe Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 29 May 2025 19:20:10 +0900 Subject: [PATCH 10/88] update hlinop and hlinprof.f to version 6.11 (25.03.03) --- src/sme/hlinop.f | 55 +++++++++++++++---------------- src/sme/hlinprof.f | 80 +++++++++++++++++++++------------------------- 2 files changed, 62 insertions(+), 73 deletions(-) diff --git a/src/sme/hlinop.f b/src/sme/hlinop.f index b161e90..0be4080 100644 --- a/src/sme/hlinop.f +++ b/src/sme/hlinop.f @@ -98,12 +98,12 @@ REAL FUNCTION HLINOP(WAVE,NBLO,NBUP,WAVEH,T,XNE,H1FRC,HE1FRC, EHYD(6) = 106632.160D0 EHYD(7) = 107440.444D0 EHYD(8) = 107965.051D0 - DO 1 I = 9, 100 - EHYD(I) = 109678.764D0 - 109677.576D0/I**2 - 1 CONTINUE - DO 2 I = 1, 100 - CONTH(I) = 109678.764D0 - EHYD(I) - 2 CONTINUE + DO I = 9, 100 + EHYD(I) = 109678.764D0 - 109677.576D0/I**2 + END DO + DO I = 1, 100 + CONTH(I) = 109678.764D0 - EHYD(I) + END DO C C Red cutoff wavelengths in Angstroms. C Arbitrarily chosen to be the same energy below the upper state of the @@ -120,9 +120,10 @@ REAL FUNCTION HLINOP(WAVE,NBLO,NBUP,WAVEH,T,XNE,H1FRC,HE1FRC, C WCUT(1) = 3647.D0 WCUT(2) = 8650.D0 - DO 3 I = 3, 98 - WCUT(I) = 1.D8/((EHYD(I+1)-EHYD(I))-(EHYD(I+2)-EHYD(I+1))) - 3 CONTINUE + DO I = 3, 98 + WCUT(I) = 1.D8/((EHYD(I+1)-EHYD(I))-(EHYD(I+2)-EHYD(I+1))) + END DO +C FIRST = .FALSE. END IF C @@ -221,18 +222,6 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) REAL*8 CLIGHT LOGICAL LYMANALF SAVE - -C Define some constants - PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) - PARAMETER (CLIGHT = 2.9979258E18) - PARAMETER (CLIGHTCM = 2.99792458E10) - -C -C Most model atmosphere codes include Rayleigh scattering by H atoms -C elsewhere, eg. quantum mechanical calculations. This parameter cuts -C the Lyman alpha natural absorption at this chosen point. -C - PARAMETER (RAYLCUT = 1240.D0) ! in Angstroms C C Einstein A-value sums for H lines C @@ -340,7 +329,6 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) C LYMAN ALPHA QUASI H2 PROFILE C DELTA WAVENO = -22000+200*(N-1) N=1,91 -4000 C - DATA LYMANH2/ 1 -13.43, -13.32, -13.21, -13.10, -12.98, -12.86, -12.79, -12.72, 2 -12.65, -12.58, -12.51, -12.47, -12.45, -12.45, -12.48, -12.51, @@ -354,7 +342,16 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) A -12.87, -12.86, -12.85, -12.84, -12.83, -12.81, -12.80, -12.79, 1 -12.78, -12.76, -12.74, -12.72, -12.70, -12.68, -12.65, -12.62, 2 -12.59, -12.56, -12.53/ - +C + PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) + PARAMETER (CLIGHT = 2.9979258E18) + PARAMETER (CLIGHTCM = 2.99792458E10) +C +C Most model atmosphere codes include Rayleigh scattering by H atoms +C elsewhere, eg. quantum mechanical calculations. This parameter cuts +C the Lyman alpha natural absorption at this chosen point. +C + PARAMETER (RAYLCUT = 1240.D0) ! in Angstroms C C Data for self-broadening from calculations of Barklem, Piskunov and C O'Mara (2000, A&A 363, 1091). @@ -708,12 +705,6 @@ FUNCTION STARK1(N,M,WAVE,WAVEH,T,XNE) DIMENSION Y1WTM(2,2),XKNMTB(4,3) LOGICAL LYMANALF SAVE - -C - PARAMETER (CLIGHT = 2.9979258E18) - PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) - PARAMETER (H = 6.62618E-27) !Planck in cgs - PARAMETER (K = 1.38066E-16) !Boltzmann in cgs C C Knm constants as defined by Griem (1960, ApJ 132, 883) for the long C range Holtsmark profile (due to ions only). Lyman and Balmer series @@ -725,7 +716,11 @@ FUNCTION STARK1(N,M,WAVE,WAVEH,T,XNE) C DATA Y1WTM/1.E18, 1.E17, 1.E16, 1.E14/ DATA N1/0/, M1/0/ - +C + PARAMETER (CLIGHT = 2.9979258E18) + PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) + PARAMETER (H = 6.62618E-27) !Planck in cgs + PARAMETER (K = 1.38066E-16) !Boltzmann in cgs C C Variables depending on conditions C diff --git a/src/sme/hlinprof.f b/src/sme/hlinprof.f index 8193ea6..461ed2d 100644 --- a/src/sme/hlinprof.f +++ b/src/sme/hlinprof.f @@ -83,17 +83,14 @@ SUBROUTINE HLINPROF(WAVE,WAVE0,TEMP,XXNE,NLOW,NUP, LOGICAL FIRST INCLUDE 'DATA.FILES' C - PARAMETER (C = 2.997925E+18, PI = 3.14159265) - COMMON /HSWITCH/ISTARK,ISELF,ICONV,IHE - SAVE FIRST C DATA FIRST/.TRUE./ - + PARAMETER (C = 2.997925E+18, PI = 3.14159265) C C Set the switches here C - + COMMON /HSWITCH/ISTARK,ISELF,ICONV,IHE ISTARK = 1 ISELF = 2 ICONV = 1 @@ -291,7 +288,7 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, REAL*8 WAVE,WAVE0 INTEGER NWL,NTEMP,NNE,NLINE REAL SQRTPI - PARAMETER (NWL=60,NTEMP=13,NNE=15,NLINE=90,SQRTPI=1.77245385) + PARAMETER (NWL=60,NTEMP=10,NNE=15,NLINE=90,SQRTPI=1.77245385) REAL T(NTEMP),XNE(NNE) REAL WING(NNE,NLINE),F0(NNE,NLINE),WIDTH(NTEMP,NNE,NLINE), * ALPHA(NWL,NTEMP,NNE,NLINE),SPROF(NWL,NTEMP,NNE,NLINE),HLIN @@ -317,12 +314,10 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C Open file and process errors C IF(BYTE_SWAP.EQ.0) THEN - OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') ELSE - WRITE(*,*) 'ERROR: STEHLE File in Big Endian format' - STOP - ! OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', - ! * CONVERT='LITTLE_ENDIAN') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', + * CONVERT='LITTLE_ENDIAN') END IF IF(IERR.NE.0) THEN WRITE(*,*) 'ERROR: STEHLE did not find Hydrogen line file' @@ -357,9 +352,9 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C Read line ID and construct line index C READ(1,ERR=9,END=10) (N1(LINE),M1(LINE),LINE=1,NLINE1) - DO 1 LINE=1,NLINE1 - LINDEX(N1(LINE),M1(LINE))=LINE - 1 CONTINUE + DO LINE=1,NLINE1 + LINDEX(N1(LINE),M1(LINE))=LINE + END DO C C Read temperatures and electron densities C @@ -379,12 +374,12 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C READ(1,ERR=9,END=10) (((NALPHA(I,J,L),I=1,NTEMP1),J=1,NNE1), * L=1,NLINE1) - DO 2 L=1,NLINE1 - READ(1,ERR=9,END=10) (((ALPHA(K,I,J,L),K=1,NWL1), - * I=1,NTEMP1),J=1,NNE1) - READ(1,ERR=9,END=10) (((SPROF(K,I,J,L),K=1,NWL1), - * I=1,NTEMP1),J=1,NNE1) - 2 CONTINUE + DO L=1,NLINE1 + READ(1,ERR=9,END=10) (((ALPHA(K,I,J,L),K=1,NWL1), + * I=1,NTEMP1),J=1,NNE1) + READ(1,ERR=9,END=10) (((SPROF(K,I,J,L),K=1,NWL1), + * I=1,NTEMP1),J=1,NNE1) + END DO CLOSE(1) C C Re-checking NALPHA @@ -571,11 +566,12 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C 9 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'ERROR reading binary file in HTABLE' + WRITE(*,*) 'ERROR reading binary file '//HFILE(1:I)//' in HTABLE' STOP 10 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'EOF found while reading binary file in HTABLE' + WRITE(*,*) 'EOF found while reading binary file '//HFILE(1:I)// + * ' in HTABLE' STOP END @@ -592,7 +588,7 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, IMPLICIT NONE REAL*8 WAVE,WAVE0 INTEGER MNPROFS,MNTEMP,MNNH,MNLINE - PARAMETER (MNTEMP=13,MNNH=30,MNLINE=10,MNPROFS=200) + PARAMETER (MNTEMP=10,MNNH=30,MNLINE=10,MNPROFS=200) REAL*8 T(MNTEMP),NH(MNNH),NHYD,TEMP,HLIN REAL*8 F0(MNNH,MNLINE), * MALPHA(MNPROFS,MNTEMP,MNNH,MNLINE), @@ -617,11 +613,10 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, CHARACTER HFILE*(*) SAVE T,NH,F0,MALPHA,MSPROF,PALPHA,PSPROF,PNALPHA,MNALPHA, * NPROFS,NTEMP,NNH,NLINE,FIRST,LINDEX - PARAMETER (SQRTPI=1.77245385) + DATA FIRST/.TRUE./,LINDEX/10000*0/ + PARAMETER (SQRTPI=1.77245385) REAL*8 DEXP10,X DEXP10(X)=EXP(2.30258509299405D0*X) - DATA FIRST/.TRUE./,LINDEX/10000*0/ - C C Read in the table (this is done only once) C @@ -631,12 +626,10 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C Open file and process errors C IF(BYTE_SWAP.EQ.0) THEN - OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') ELSE - WRITE(*,*) 'ERROR: HGRID File in Big Endian' - STOP - ! OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', - ! * CONVERT='LITTLE_ENDIAN') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', + * CONVERT='LITTLE_ENDIAN') END IF IF(IERR.NE.0) THEN WRITE(*,*) 'ERROR: HGRID did not find Hydrogen line file' @@ -651,9 +644,9 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C Read line ID and construct line index, read grid parameters C READ(1,ERR=9,END=10) (NL(LINE),NU(LINE),LINE=1,NLINE) - DO 401 I=1,NLINE - LINDEX(NL(I),NU(I))=I - 401 CONTINUE + DO I=1,NLINE + LINDEX(NL(I),NU(I))=I + END DO READ(1,ERR=9,END=10) NNH READ(1,ERR=9,END=10) (NH(I),I=1,NNH) READ(1,ERR=9,END=10) NTEMP @@ -1001,11 +994,12 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C 9 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'ERROR reading binary file in HGRID' + WRITE(*,*) 'ERROR reading binary file '//HFILE(1:I)//' in HGRID' STOP 10 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'EOF found while reading binary file in HGRID' + WRITE(*,*) 'EOF found while reading binary file '//HFILE(1:I)// + * ' in HGRID' STOP END @@ -1207,7 +1201,7 @@ SUBROUTINE VCS(PR,XNE,T,DEL,II,N,M,HVCSFILE) C DIMENSION ALPHA(40),PRALPH(40) DIMENSION PRALPH(40) DIMENSION SVCS(6,17,40,4),ALPHA0(4) - CHARACTER*(*) HVCSFILE + CHARACTER*80 HVCSFILE DATA SVCS(1,1,1,1)/0./,ALPHA0/-3.,-3.,-3.,-3./ SAVE SVCS C @@ -1246,12 +1240,12 @@ SUBROUTINE VCS(PR,XNE,T,DEL,II,N,M,HVCSFILE) INE=BNE INE=MAX(MIN(INE,16),1) WTXNE=BNE-INE - DO 21 I=1,40 - PRALPH(I)=(1.-WTXNE)*(1.-WTTEMP)*SVCS(ITEMP ,INE ,I,LINE)+ - 1 (1.-WTXNE)*WTTEMP*SVCS(ITEMP+1,INE ,I,LINE)+ - 2 WTXNE*(1.-WTTEMP)*SVCS(ITEMP ,INE+1,I,LINE)+ - 3 WTXNE*WTTEMP*SVCS(ITEMP+1,INE+1,I,LINE) - 21 CONTINUE + DO I=1,40 + PRALPH(I)=(1.-WTXNE)*(1.-WTTEMP)*SVCS(ITEMP ,INE ,I,LINE)+ + 1 (1.-WTXNE)*WTTEMP*SVCS(ITEMP+1,INE ,I,LINE)+ + 2 WTXNE*(1.-WTTEMP)*SVCS(ITEMP ,INE+1,I,LINE)+ + 3 WTXNE*WTTEMP*SVCS(ITEMP+1,INE+1,I,LINE) + END DO C NOW ALPHA INTERPOLATION FO=1.25E-9*XNE**.66666667 c DO 50 I=1,II From a861b7dc11cad605a27049eaf9b31011d626c39f Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 30 May 2025 18:41:56 +0900 Subject: [PATCH 11/88] (indent) add indent to some commened lines --- src/sme/sme_synth_faster.cpp | 54 +++++++++++++++++++++--------------- 1 file changed, 31 insertions(+), 23 deletions(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 1a34a0b..cb88fef 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -5537,6 +5537,7 @@ extern "C" char const * SME_DLL Transf(int n, void *arg[]) keep_lineop=*(short *)arg[10]; /* For several spectral segments there is no point recomputing line opacities. This flag tells when recalculations are needed */ + if(PATHLEN==0 && n>12) { PATHLEN=(*(IDL_STRING *)arg[12]).slen; @@ -5566,7 +5567,7 @@ extern "C" char const * SME_DLL Transf(int n, void *arg[]) return result; } - if(n>11) /* Check of continuum is needed at every wavelength */ + if(n>11) /* Check if continuum is needed at every wavelength */ { /* If this flag is true FCBLUE must be an arrays of */ /* the size NWSIZE. On exit FCRED keeps its meaning */ long_continuum=*(short *)arg[11]; @@ -5575,31 +5576,25 @@ extern "C" char const * SME_DLL Transf(int n, void *arg[]) if(!keep_lineop) { -/* Allocate temporary arrays */ - -// YABUND=(double *)calloc(NLINES, sizeof(double)); -// XMASS =(double *)calloc(NLINES, sizeof(double)); -// EXCUP =(double *)calloc(NLINES, sizeof(double)); -// ENU4 =(double *)calloc(NLINES, sizeof(double)); -// ENL4 =(double *)calloc(NLINES, sizeof(double)); + /* Allocate temporary arrays */ + // printf("Calculate line opacity"); CALLOC(YABUND,NLINES, double); CALLOC(XMASS, NLINES, double); CALLOC(EXCUP, NLINES, double); CALLOC(ENU4, NLINES, double); CALLOC(ENL4, NLINES, double); -//for(im=NRHOX-2; im0 && NWL<=NWSIZE) { line_first=0; line_last=NLINES-1; @@ -6340,6 +6336,7 @@ int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, // t_tot=0; WL[0]=WFIRST; + printf("WFIRST=%f\n", WFIRST); OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); TBINTG(NMU, rhox, opacity_tot, source, TABLE); @@ -6352,9 +6349,14 @@ int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, for(line=0; lineWFIRST && WWDWL_MIN && !MARK[line]) { + // printf("Inside\n"); + // fflush(stdout); IWL++; if(IWL>NWSIZE-1) return 1; // Add one point between the previous point and the next line center @@ -7019,7 +7021,13 @@ void TBINTG(int Nmu, double rhox[], double opacity[], double source[], INTENSITY[imu]=EPS*INTENSITY[imu]+B; } } - for(imu=0;imu Date: Wed, 4 Jun 2025 05:48:08 +0900 Subject: [PATCH 12/88] fix HVCSFILE length inside SVCS of hlinprof.d --- src/sme/hlinprof.f | 2 +- src/sme/sme_synth_faster.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/sme/hlinprof.f b/src/sme/hlinprof.f index 461ed2d..180e0da 100644 --- a/src/sme/hlinprof.f +++ b/src/sme/hlinprof.f @@ -1201,7 +1201,7 @@ SUBROUTINE VCS(PR,XNE,T,DEL,II,N,M,HVCSFILE) C DIMENSION ALPHA(40),PRALPH(40) DIMENSION PRALPH(40) DIMENSION SVCS(6,17,40,4),ALPHA0(4) - CHARACTER*80 HVCSFILE + CHARACTER*592 HVCSFILE DATA SVCS(1,1,1,1)/0./,ALPHA0/-3.,-3.,-3.,-3./ SAVE SVCS C diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index cb88fef..d801e72 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -6336,7 +6336,7 @@ int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, // t_tot=0; WL[0]=WFIRST; - printf("WFIRST=%f\n", WFIRST); + // printf("WFIRST=%f\n", WFIRST); OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); TBINTG(NMU, rhox, opacity_tot, source, TABLE); From 5415556d604a3d9110a4abf01612552bdf1bfb16 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 26 Jun 2025 23:39:54 +0900 Subject: [PATCH 13/88] update SMElib to SME version 6.13 (internal release) --- src/eos/DEFAULT.EOS.current | 136 +- src/eos/SIZES.EOS | 58 +- src/eos/eos.f | 12 +- src/eos/eos_eqns.f | 884 +- src/eos/eos_math_special.f | 14084 +++++++++++++-------------- src/sme/sme_synth_faster.cpp | 17060 ++++++++++++++++----------------- src/sme/sme_synth_faster.h | 140 +- 7 files changed, 16170 insertions(+), 16204 deletions(-) diff --git a/src/eos/DEFAULT.EOS.current b/src/eos/DEFAULT.EOS.current index c3c13f1..5dcb019 100644 --- a/src/eos/DEFAULT.EOS.current +++ b/src/eos/DEFAULT.EOS.current @@ -1,65 +1,71 @@ -c parameter (NDEF=317) -c parameter (NDEF=315) -C Problems -C H3+ -C OH- -C HS- -C H2- -C CN- -C C2- -C BO- -C CS- -C - parameter (NDEF=316) - character*(SPCHAR) default(NDEF) - SAVE default - data default/ - * 'H' ,'H+', - * 'He','He+','He++','Li','Li+','Li++','Be','Be+','Be++', - * 'B' ,'B+' ,'B++' ,'C' ,'C+' ,'C++' ,'N' ,'N+' ,'N++', - * 'O' ,'O+' ,'O++' ,'F' ,'F+' ,'F++' ,'Ne','Ne+','Ne++', - * 'Na','Na+','Na++','Mg','Mg+','Mg++','Al','Al+','Al++', - * 'Si','Si+','Si++','P' ,'P+' ,'P++' ,'S' ,'S+' ,'S++', - * 'Cl','Cl+','Cl++','Ar','Ar+','Ar++','K' ,'K+' ,'K++', - * 'Ca','Ca+','Ca++','Sc','Sc+','Sc++','Ti','Ti+','Ti++', - * 'V' ,'V+' ,'V++' ,'Cr','Cr+','Cr++','Mn','Mn+','Mn++', - * 'Fe','Fe+','Fe++','Co','Co+','Co++','Ni','Ni+','Ni++', - * 'Cu','Cu+','Cu++','Zn','Zn+','Zn++','Ga','Ga+','Ga++', - * 'Kr','Kr+','Kr++','Rb','Rb+','Rb++','Sr','Sr+','Sr++', - * 'Y' ,'Y+' ,'Y++' ,'Zr','Zr+','Zr++','Nb','Nb+','Nb++', - * 'Ba','Ba+','Ba++','La','La+','La++', - * 'H2','CO','H2O','OH','N2','SiO','HS','H2S','NH','SiH', - * 'CH','H2+','NO','MgH','HCl','SiS','AlOH','NH2','AlH', -c * 'CH','H2+','NO','MgH','HCl','SiS','AlOH', 'AlH', - * 'CN','CO2','SO','TiO','S2','FeH' ,'NH3','HCN','HCO', - * 'O2','CH2','HF','CaH','Al2O','AlO','CH3','SiH2', - * 'MgO','C2','TiO2','VO2','NaH','AlCl','AlF','VO','CS', - * 'MgOH','PO2','CaOH','PH2','C2H','ScO','AlO2H','AlS', - * 'FeO','CrO','CH4','NS','SO2','SiN','OH-','ZrO','NO+', -c * 'FeO','CrO','CH4','NS','SO2','SiN', 'ZrO','NO+', - * 'ZrO2','BO','SiO2','HBO','SiC','YO2','TiS','HBO2', - * 'C2H2','OCS','ZrO+','NaOH', - * 'CaCl','AlOF','YO','NaCl','C2O','CHP','HS-','H2-', -c * 'CaCl','AlOF','YO','NaCl','C2O','CHP', - * 'TiH','PH3','MgS','TiO+','LaO2','Si2','SiH4','BH2', - * 'AlOCl','LaO','C2N','AlBO2','KCl','SiH-','CaF', -c * 'AlOCl','LaO','C2N','AlBO2','KCl', 'CaF', - * 'CaO2H2','KOH','CN-','Al2O2','BaOH','SrOH','BO2', -c * 'CaO2H2','KOH', 'Al2O2','BaOH','SrOH','BO2', - * 'SiF','CH-','C3','C2-','MgO2H2','BeOH','HBS','SiC2', -c * 'SiF','CH-','C3', 'MgO2H2','BeOH','HBS','SiC2', - * 'FeO2H2','CrO2','BeH2O2','BH3','NaCN','BeH2','Si2N', - * 'CaCl2','NaBO2','C3H','OBF','CS2','LiOH','Al2','LiCl', - * 'TiOCl','C2H4','CHCl','TiCl','AlOF2','KBO2','Si2C', - * 'CHF','BO-','AlO2','BaO2H2','OTiF','CS-','C2N2', -c * 'CHF', 'AlO2','BaO2H2','OTiF', 'C2N2', - * 'SrO2H2','ClCN','AlClF','KCN','AlCl2','BaCl2','AlF2', - * 'MgCl2', - * 'FeO-','BO2H2','SiH3Cl','FeCl2','Si3','SiH3F','CH3Cl', - * 'SrCl2','CaF2','TiF2','LiBO2','MgClF','BeBO2','C2HCl', - * 'TiCl2','C4','H3BO3','MgF2','BaClF','BeF2','C2HF', - * 'BeCl2','TiOCl2','ZrCl2','BaF2','BeC2','Be2O','SrF2', - * 'ZrF2','FeF2','P4','SiH2F2','H3O+','C5','TiF3', - * 'TiCl3','ZrCl3','Na2Cl2','Na2O2H2','Be3O3','K2Cl2', - * 'K2O2H2','ZrCl4','Na2C2N2','ZrF4','Li2O2H2', - * 'H-','C-','O-','Si-','Cl-'/ +c parameter (NDEF=317) +c parameter (NDEF=315) +C Problems +C H3+ +C OH- +C HS- +C H2- +C CN- +C C2- +C BO- +C CS- +C +C IDL lines to get NDEF: +C a=strarr(50) & read,a +C i=where(strmid(a,0,1) ne 'c') & a=a[i] +C help,where(byte(a) eq (byte(','))[0], ndef) +C print,'parameter (NDEF='+strtrim(ndef+1,2)+')' +C + parameter (NDEF=317) + character*(SPCHAR) default(NDEF) + SAVE default + data default/ + * 'H' ,'H+', + * 'He','He+','He++','Li','Li+','Li++','Be','Be+','Be++', + * 'B' ,'B+' ,'B++' ,'C' ,'C+' ,'C++' ,'N' ,'N+' ,'N++', + * 'O' ,'O+' ,'O++' ,'F' ,'F+' ,'F++' ,'Ne','Ne+','Ne++', + * 'Na','Na+','Na++','Mg','Mg+','Mg++','Al','Al+','Al++', + * 'Si','Si+','Si++','P' ,'P+' ,'P++' ,'S' ,'S+' ,'S++', + * 'Cl','Cl+','Cl++','Ar','Ar+','Ar++','K' ,'K+' ,'K++', + * 'Ca','Ca+','Ca++','Sc','Sc+','Sc++','Ti','Ti+','Ti++', + * 'V' ,'V+' ,'V++' ,'Cr','Cr+','Cr++','Mn','Mn+','Mn++', + * 'Fe','Fe+','Fe++','Co','Co+','Co++','Ni','Ni+','Ni++', + * 'Cu','Cu+','Cu++','Zn','Zn+','Zn++','Ga','Ga+','Ga++', + * 'Kr','Kr+','Kr++','Rb','Rb+','Rb++','Sr','Sr+','Sr++', + * 'Y' ,'Y+' ,'Y++' ,'Zr','Zr+','Zr++','Nb','Nb+','Nb++', + * 'Ba','Ba+','Ba++','La','La+','La++', + * 'H2','CO','H2O','OH','N2','SiO','HS','H2S','NH','SiH', + * 'CH','H2+','NO','MgH','HCl','SiS','AlOH','NH2','AlH', + * 'CN','CO2','SO','TiO','S2','FeH' ,'NH3','HCN','HCO', + * 'O2','CH2','HF','CaH','Al2O','AlO','CH3','SiH2', + * 'MgO','C2','TiO2','VO2','NaH','AlCl','AlF','VO','CS', + * 'MgOH','PO2','CaOH','PH2','C2H','ScO','AlO2H','AlS', + * 'FeO','CrO','CH4','NS','SO2','SiN','OH-','ZrO','NO+', +c * 'FeO','CrO','CH4','NS','SO2','SiN', 'ZrO','NO+', + * 'ZrO2','BO','SiO2','HBO','SiC','YO2','TiS','HBO2', + * 'C2H2','OCS','ZrO+','NaOH', + * 'CaCl','AlOF','YO','NaCl','C2O','CHP','HS-','H2-', +c * 'CaCl','AlOF','YO','NaCl','C2O','CHP', + * 'TiH','PH3','MgS','TiO+','LaO2','Si2','SiH4','BH2', + * 'AlOCl','LaO','C2N','AlBO2','KCl','SiH-','CaF', +c * 'AlOCl','LaO','C2N','AlBO2','KCl', 'CaF', + * 'CaO2H2','KOH','CN-','Al2O2','BaOH','SrOH','BO2', +c * 'CaO2H2','KOH', 'Al2O2','BaOH','SrOH','BO2', + * 'SiF','CH-','C3','C2-','MgO2H2','BeOH','HBS','SiC2', +c * 'SiF', 'C3', 'MgO2H2','BeOH','HBS','SiC2', + * 'FeO2H2','CrO2','BeH2O2','BH3','NaCN','BeH2','Si2N', + * 'CaCl2','NaBO2','C3H','OBF','CS2','LiOH','Al2','LiCl', + * 'TiOCl','C2H4','CHCl','TiCl','AlOF2','KBO2','Si2C', + * 'CHF','BO-','AlO2','BaO2H2','OTiF','CS-','C2N2', +c * 'CHF', 'AlO2','BaO2H2','OTiF', 'C2N2', + * 'SrO2H2','ClCN','AlClF','KCN','AlCl2','BaCl2','AlF2', + * 'MgCl2', + * 'FeO-','H3+', + * 'BO2H2','SiH3Cl','FeCl2','Si3','SiH3F','CH3Cl', + * 'SrCl2','CaF2','TiF2','LiBO2','MgClF','BeBO2','C2HCl', + * 'TiCl2','C4','H3BO3','MgF2','BaClF','BeF2','C2HF', + * 'BeCl2','TiOCl2','ZrCl2','BaF2','BeC2','Be2O','SrF2', + * 'ZrF2','FeF2','P4','SiH2F2','H3O+','C5','TiF3', + * 'TiCl3','ZrCl3','Na2Cl2','Na2O2H2','Be3O3','K2Cl2', + * 'K2O2H2','ZrCl4','Na2C2N2','ZrF4','Li2O2H2', + * 'H-','C-','O-','Si-','Cl-'/ diff --git a/src/eos/SIZES.EOS b/src/eos/SIZES.EOS index 278c8df..8f6931c 100644 --- a/src/eos/SIZES.EOS +++ b/src/eos/SIZES.EOS @@ -1,29 +1,29 @@ - INTEGER IONSIZ - PARAMETER (IONSIZ=6) -C -C Parameters used by the Equation of State (EOS) code. -C - INTEGER ELEDIM,SPCHAR,SPLSIZ - PARAMETER (ELEDIM=120,SPCHAR=8,SPLSIZ=650) -C -C ELEDIM - Used to dimension arrays (IATOM, INDSP, P) containing data -C for each element that appears in the full species list (SPLIST). -C Also used to dimension arrays (A, B, and AL) used in solving the -C linearized equilibrium equations. ELEDIM must be less than or equal -C to the total number of unique elements that appear in the species -C list. -C -C ELESIZ - Used to dimension the arrays ELEMEN and AMASS, which contain -C the name and atomic mass (in AMU) of each element (no molecules!). -C -C SPCHAR - Maximum number of characters required to store species names. -C Note that SPCHAR must be large enough to allow two spaces after each -C neutral molecular species (see MPARSE in eos.f). -C -C SPLSIZ - Used to dimension the local arrays XNPF, PFUNC, and POTION, -C which contain "zeta", partition functions, and ionization potentials. -C Should also be used (if possible) by the calling routine to dimension -C the SPNAME and ION arrays. SPLSIZ must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. -C + INTEGER IONSIZ + PARAMETER (IONSIZ=6) +C +C Parameters used by the Equation of State (EOS) code. +C + INTEGER ELEDIM,SPCHAR,SPLSIZ + PARAMETER (ELEDIM=120,SPCHAR=8,SPLSIZ=650) +C +C ELEDIM - Used to dimension arrays (IATOM, INDSP, P) containing data +C for each element that appears in the full species list (SPLIST). +C Also used to dimension arrays (A, B, and AL) used in solving the +C linearized equilibrium equations. ELEDIM must be less than or equal +C to the total number of unique elements that appear in the species +C list. +C +C ELESIZ - Used to dimension the arrays ELEMEN and AMASS, which contain +C the name and atomic mass (in AMU) of each element (no molecules!). +C +C SPCHAR - Maximum number of characters required to store species names. +C Note that SPCHAR must be large enough to allow two spaces after each +C neutral molecular species (see MPARSE in eos.f). +C +C SPLSIZ - Used to dimension the local arrays XNPF, PFUNC, and POTION, +C which contain "zeta", partition functions, and ionization potentials. +C Should also be used (if possible) by the calling routine to dimension +C the SPNAME and ION arrays. SPLSIZ must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. +C diff --git a/src/eos/eos.f b/src/eos/eos.f index 4b1c57a..6d52dc1 100644 --- a/src/eos/eos.f +++ b/src/eos/eos.f @@ -783,7 +783,7 @@ subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, IF(niter.ge.MAXITER) THEN WRITE(*,*) 'T,Pg,Pgas,Pelec,Pe_in,Pe_out,NITER=', * Temp,Pg,Pgas,Pe,Pe_old,Pelec,niter,FAILED - write(*,*) splist(138),xnpf(138),xtotal +c write(*,*) splist(138),xnpf(138),xtotal IF(niter.gt.MAXITER*20) STOP END IF C @@ -2262,7 +2262,7 @@ SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, IT(ISPEC)=1.D0 ENDIF c IT(ISPEC)=1.D0 -C write(*,*) SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c write(*,*) SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) END IF c write(*,*) SPLIST(ISPEC),POTION(ISPEC),PION,POTI(1) C @@ -3513,6 +3513,9 @@ SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, END IF CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST,IATOM,INDSP, * NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + + open(unit=4,file='dump.bin',form='UNFORMATTED') write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) close(4) @@ -4918,10 +4921,7 @@ SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, C CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,D0,BARKLEM) IF(BARKLEM) THEN -c if(abs(D0-COEF(1,J))/(D0+COEF(1,J)).GT.0.05) THEN -c write(*,*) 'EOS: ',J,SPNAME,D0,COEF(1,J) -c endif -c D0=COEF(1,J) + COEF(1,J)=D0 c EQK =Kp_spln-D0*5039.7475D0/TLIM EQK =Kp_spln-D0*5040.D0/T EQK =10.D0**EQK diff --git a/src/eos/eos_eqns.f b/src/eos/eos_eqns.f index 9a9189c..b35f259 100644 --- a/src/eos/eos_eqns.f +++ b/src/eos/eos_eqns.f @@ -1,442 +1,442 @@ - SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL ABUND(*) - REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) - INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT - REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT - REAL*8 AAA(ELEDIM+1),BBB -C================================================================ -C Method: We are solving a system of non-linear equations -C (the summation is always carried over all species) -C -C Particle conservation: -C -C F1 = P_total - Sum(P_species) - P_elec = 0 -C -C Abundance equations (for each atom "a"): -C -C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 -C F3 = ... -C -C where Z_a is the abundance of atom "a" -C N_species is the total number of atoms in a given species -C N_a_species is the number of atoms "a" in a given species -C -C Charge conservation: -C -C Fneq = P_elec - Sum(P_species * Q_species) = 0 -C -C where Q_species is the charge of a given species. -C -C The unknowns are the ficticious pressures for all atoms: -C P_a = N_a*kT and P_elec -C -C Newton-Raphson scheme is used for the solution: -C -C dF_j -C Sum( ---- * delta P_b ) = -F_i(P_a) -C dP_b -C -C The sytem of linear equations is solved with LU decomposition. -C -C It is not unusual that the rank of the Jacobian is huge and the -C system of linear equations is ill-defined. Instead of using SVD -C we verify that the new P_a actually reduce the absolute magnitude -C of Fi. If they don't we scale down the corrections until Fi are -C as close to zero as possible. -C================================================================ -C== RHS vector update == -C================================================================ - IF(IFLAG.EQ.1) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO K=2,JATOM - RHS(K)=0.D0 - ENDDO - RHS( 1)=-PG - RHS(NEQ)=-PE - BBB=0.D0 - - DO ISPEC=1,NLIST-1 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives in respect to all ficticious atomic parial pressures -C - PF=1.0D0 -C -C Loop through all constituent atoms -C - NELT=NEL(ISPEC) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - CRATIO=P(J)**NAT(I,ISPEC) - PF=PF*CRATIO - ENDDO -C -C Be careful with zero electron pressure -C - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - PENQ=PE**NQ - CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) - ELSE - CRATIO=IT(ISPEC)/KT(ISPEC) - ENDIF - PN=CRATIO*PF -C -C Fill the RHS vector -C - RHS(1)=RHS(1)+(NQ+1)*PN - BBB=BBB+NTOT(ISPEC)*PN - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) - IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN - ENDDO - RHS(NEQ)=RHS(NEQ)+NQ*PN - ENDDO - DO J=2,JATOM - RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB -c RHS(J)=RHS(J)*(1.D0+1.D20*MIN(P(J),0.D0)**2) - ENDDO - RETURN -C================================================================ -C== Jacobian matrix update == -C================================================================ - ELSE IF(IFLAG.EQ.2) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO JJ=1,NEQ - DO J=1,NEQ - A(J,JJ)=0.0D0 - ENDDO - AAA(JJ)=0.D0 - ENDDO - A(NEQ,NEQ)=-1.0D0 - BBB=0.D0 -C -C Loop through every species, except the last (ISPEC=NLIST) which is "e-". -C Fill the matrix of linearized equations. -C - DO ISPEC=1,NLIST-1 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives DPF in respect to all ficticious atomic parial pressures -C - PF=1.0D0 - NELT=NEL(ISPEC) - DO I=1,NELT - DPF(I)=1.0D0 - ENDDO -C -C Loop through all constituent atoms -C - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - CRATIO=P(J)**NAT(I,ISPEC) -C -C Compute the product -C - PF=PF*CRATIO - DUMMY=DPF(I) -C -C Update the factors for derivative over P(J) -C - DO K=1,NELT - DPF(K)=DPF(K)*CRATIO - ENDDO -C -C Correct the only factor dependent on P(J) -C - IF(NAT(I,ISPEC).GT.1) THEN - DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) - ELSE - DPF(I)=DUMMY - ENDIF - ENDDO -C -C Be careful with zero electron pressure -C - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - PENQ=PE**NQ - CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) - ELSE - CRATIO=IT(ISPEC)/KT(ISPEC) - ENDIF - PN=CRATIO*PF -C -C Fill in the Jacobian matrix -C - DO I=1,NELT - KK=INDZAT(ZAT(I,ISPEC)) - AT=CRATIO*DPF(I) - A(1,KK)=A(1,KK)+(NQ+1)*AT - AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) -c IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)+ -c * (NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK)))-NAT(II,ISPEC))*AT - IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT - ENDDO - A(NEQ,KK)=A(NEQ,KK)+NQ*AT - ENDDO - AT=0.0D0 - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - AT=NQ*PN/PE - A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT - BBB=BBB-NTOT(ISPEC)*AT - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) -c IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+ -c * (NAT(II,ISPEC)-NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK))))*AT - IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT - ENDDO - A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT - END IF - ENDDO - DO K=2,JATOM - DO KK=1,JATOM - A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) - ENDDO - A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB - ENDDO -C - RETURN - ENDIF -C - END - - SUBROUTINE lnEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL ABUND(*) - DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) - INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT - DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) - DOUBLE PRECISION BBB,PENORM -C================================================================ -C Method: We are solving a system of non-linear equations -C (the summation is always carried over all species) -C -C Particle conservation: -C -C F1 = P_total - Sum(P_species) - P_elec = 0 -C -C Abundance equations (for each atom "a"): -C -C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 -C F3 = ... -C -C where Z_a is the abundance of atom "a" -C N_species is the total number of atoms in a given species -C N_a_species is the number of atoms "a" in a given species -C -C Charge conservation: -C -C Fneq = P_elec - Sum(P_species * Q_species) = 0 -C -C where Q_species is the charge of a given species. -C -C The unknowns are the ficticious pressures for all atoms: -C P_a = N_a*kT and P_elec -C -C Newton-Raphson scheme is used for the solution: -C -C dF_j -C Sum( ---- * delta P_b ) = -F_i(P_a) -C dP_b -C -C The sytem of linear equations is solved with LU decomposition. -C -C It is not unusual that the rank of the Jacobian is huge and the -C system of linear equations is ill-defined. Instead of using SVD -C we verify that the new P_a actually reduce the absolute magnitude -C of Fi. If they don't we scale down the corrections until Fi are -C as close to zero as possible. -C================================================================ -C== RHS vector update == -C================================================================ - IF(IFLAG.EQ.1) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO K=1,NEQ - RHS(K)=0.D0 - END DO - BBB=0.D0 - - DO ISPEC=1,NLIST-1 -c DO ISPEC=120,128 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives in respect to all ficticious atomic parial pressures -C - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) -C -C Loop through all constituent atoms -C - NELT=NEL(ISPEC) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) -c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM -c if(j.lt.1.or.j.gt.JATOM) stop - PF=PF+P(J)*NAT(I,ISPEC) - END DO -c if(PF.gt.10.) then -c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) -c stop -c endif -C -C Add log of electron pressure and ionization, dissociation constants -C - IF(PF.GT.-100.d0) THEN - PN=EXP(PF) - ELSE - PN=0.d0 - ENDIF -C -C Fill the RHS vector -C - RHS(1)=RHS(1)+(NQ+1)*PN -c write(*,*) ISPEC,RHS(1),PG - BBB=BBB+NTOT(ISPEC)*PN - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN - END DO - RHS(NEQ)=RHS(NEQ)+NQ*PN - END DO -c write(*,*) RHS(1),PG - RHS(1)=RHS(1)-PG - DO J=2,JATOM - RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB -c if(abs(RHS(J)).gt.1.d20) then -c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) -c stop -c endif - ENDDO - RHS(NEQ)=RHS(NEQ)-EXP(PE) - RETURN -C================================================================ -C== Jacobian matrix update == -C================================================================ - ELSE IF(IFLAG.EQ.2) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO JJ=1,NEQ - DO J=1,NEQ - A(J,JJ)=0.0D0 - END DO - END DO -C -C Loop through every species, except the last (ISPEC=NLIST) which is "e-". -C Fill the matrix of linearized equations. -C - DO ISPEC=1,NLIST-1 -c DO ISPEC=317,317 - NQ=NCH(ISPEC) - NELT=NEL(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) -c write(*,'(I5,2I2,2E12.4,I2,2E12.4)') -c * ISPEC,I,J,PF,P(J),NAT(I,ISPEC),IT(ISPEC),KT(ISPEC) - END DO -c write(*,'(I5,4E12.4)') ISPEC,PF,PE*NQ,LOG(IT(ISPEC)) -c * ,LOG(KT(ISPEC)) - IF(PF.GT.-250.d0) THEN - PN=EXP(PF) - ELSE - PN=0.d0 - ENDIF - PENORM=EXP(PE) -C -C Particle conservation equation (Eq. 1) -C Derivatives over log atomic partial pressures -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) - END DO -C -C Particle conservation equation (Eq. 1) -C Derivative over log electron partial pressures -C - A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ -C -C Abundance equations (Eq. 2...NEQ-1) -C Derivatives over log atomic partial pressures -C - DO K=2,JATOM - DO II=1,NELT - KK=INDZAT(ZAT(II,ISPEC)) - A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* - * NAT(II,ISPEC) -c if(K.eq.26) write(*,*) ISPEC,A(K,KK), -c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) - END DO - END DO -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) THEN - DO II=1,NELT - KK=INDZAT(ZAT(II,ISPEC)) - A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) -c if(K.eq.26) write(*,*) ISPEC,A(K,KK), -c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) - END DO - END IF - END DO -C -C Abundance equations (Eq. 2...NEQ-1) -C Derivative over log electron partial pressures -C - DO K=2,JATOM - A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ - END DO -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ - END DO -C -C Charge neutrality equation (Eq. NEQ) -C Derivatives over log atomic partial pressures -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ - END DO -C -C Charge neutrality equation (Eq. NEQ) -C Derivative over log electron partial pressures -C - A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ - END DO - A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM -C -c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) -c DO I=1,NEQ -c write(*,'(42(f5.0))') -c * (LOG10(MAX(abs(A(I,J)),1d-99)),J=1,NEQ),log10(abs(RHS(I))) -c enddo - RETURN - ENDIF -C - END - + SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT + REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT + REAL*8 AAA(ELEDIM+1),BBB +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=2,JATOM + RHS(K)=0.D0 + ENDDO + RHS( 1)=-PG + RHS(NEQ)=-PE + BBB=0.D0 + + DO ISPEC=1,NLIST-1 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=1.0D0 +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) + PF=PF*CRATIO + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN + ENDDO + RHS(NEQ)=RHS(NEQ)+NQ*PN + ENDDO + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c RHS(J)=RHS(J)*(1.D0+1.D20*MIN(P(J),0.D0)**2) + ENDDO + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + ENDDO + AAA(JJ)=0.D0 + ENDDO + A(NEQ,NEQ)=-1.0D0 + BBB=0.D0 +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives DPF in respect to all ficticious atomic parial pressures +C + PF=1.0D0 + NELT=NEL(ISPEC) + DO I=1,NELT + DPF(I)=1.0D0 + ENDDO +C +C Loop through all constituent atoms +C + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) +C +C Compute the product +C + PF=PF*CRATIO + DUMMY=DPF(I) +C +C Update the factors for derivative over P(J) +C + DO K=1,NELT + DPF(K)=DPF(K)*CRATIO + ENDDO +C +C Correct the only factor dependent on P(J) +C + IF(NAT(I,ISPEC).GT.1) THEN + DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) + ELSE + DPF(I)=DUMMY + ENDIF + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill in the Jacobian matrix +C + DO I=1,NELT + KK=INDZAT(ZAT(I,ISPEC)) + AT=CRATIO*DPF(I) + A(1,KK)=A(1,KK)+(NQ+1)*AT + AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)+ +c * (NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK)))-NAT(II,ISPEC))*AT + IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT + ENDDO + A(NEQ,KK)=A(NEQ,KK)+NQ*AT + ENDDO + AT=0.0D0 + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + AT=NQ*PN/PE + A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT + BBB=BBB-NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+ +c * (NAT(II,ISPEC)-NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK))))*AT + IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT + ENDDO + A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT + END IF + ENDDO + DO K=2,JATOM + DO KK=1,JATOM + A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) + ENDDO + A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB + ENDDO +C + RETURN + ENDIF +C + END + + SUBROUTINE lnEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION BBB,PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=120,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) +c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM +c if(j.lt.1.or.j.gt.JATOM) stop + PF=PF+P(J)*NAT(I,ISPEC) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-100.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN +c write(*,*) ISPEC,RHS(1),PG + BBB=BBB+NTOT(ISPEC)*PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO +c write(*,*) RHS(1),PG + RHS(1)=RHS(1)-PG + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c if(abs(RHS(J)).gt.1.d20) then +c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) +c stop +c endif + ENDDO + RHS(NEQ)=RHS(NEQ)-EXP(PE) + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=317,317 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c write(*,'(I5,2I2,2E12.4,I2,2E12.4)') +c * ISPEC,I,J,PF,P(J),NAT(I,ISPEC),IT(ISPEC),KT(ISPEC) + END DO +c write(*,'(I5,4E12.4)') ISPEC,PF,PE*NQ,LOG(IT(ISPEC)) +c * ,LOG(KT(ISPEC)) + IF(PF.GT.-250.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE) +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO K=2,JATOM + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* + * NAT(II,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) + END DO + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) + END DO + END IF + END DO +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivative over log electron partial pressures +C + DO K=2,JATOM + A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivative over log electron partial pressures +C + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C +c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) +c DO I=1,NEQ +c write(*,'(42(f5.0))') +c * (LOG10(MAX(abs(A(I,J)),1d-99)),J=1,NEQ),log10(abs(RHS(I))) +c enddo + RETURN + ENDIF +C + END + diff --git a/src/eos/eos_math_special.f b/src/eos/eos_math_special.f index 911d005..007a516 100644 --- a/src/eos/eos_math_special.f +++ b/src/eos/eos_math_special.f @@ -1,7042 +1,7042 @@ - double precision function myDASUM(n,dx,incx) -c -c takes the sum of the absolute values. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dtemp - integer i,incx,m,mp1,n,nincx -c - myDASUM = 0.0d0 - dtemp = 0.0d0 - if( n.le.0 .or. incx.le.0 )return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - nincx = n*incx - do 10 i = 1,nincx,incx - dtemp = dtemp + dabs(dx(i)) - 10 continue - myDASUM = dtemp - return -c -c code for increment equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,6) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dtemp + dabs(dx(i)) - 30 continue - if( n .lt. 6 ) go to 60 - 40 mp1 = m + 1 - do 50 i = mp1,n,6 - dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) - * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) - 50 continue - 60 myDASUM = dtemp - return - end - subroutine xDAXPY(n,da,dx,incx,dy,incy) -c -c constant times a vector plus a vector. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),da - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if (da .eq. 0.0d0) return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dy(iy) + da*dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,4) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dy(i) + da*dx(i) - 30 continue - if( n .lt. 4 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,4 - dy(i) = dy(i) + da*dx(i) - dy(i + 1) = dy(i + 1) + da*dx(i + 1) - dy(i + 2) = dy(i + 2) + da*dx(i + 2) - dy(i + 3) = dy(i + 3) + da*dx(i + 3) - 50 continue - return - end - subroutine xDCOPY(n,dx,incx,dy,incy) -c -c copies a vector, x, to a vector, y. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*) - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,7) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dx(i) - 30 continue - if( n .lt. 7 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,7 - dy(i) = dx(i) - dy(i + 1) = dx(i + 1) - dy(i + 2) = dx(i + 2) - dy(i + 3) = dx(i + 3) - dy(i + 4) = dx(i + 4) - dy(i + 5) = dx(i + 5) - dy(i + 6) = dx(i + 6) - 50 continue - return - end - double precision function myDDOT(n,dx,incx,dy,incy) -c -c forms the dot product of two vectors. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),dtemp - integer i,incx,incy,ix,iy,m,mp1,n -c - myDDOT = 0.0d0 - dtemp = 0.0d0 - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dtemp = dtemp + dx(ix)*dy(iy) - ix = ix + incx - iy = iy + incy - 10 continue - myDDOT = dtemp - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,5) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dtemp + dx(i)*dy(i) - 30 continue - if( n .lt. 5 ) go to 60 - 40 mp1 = m + 1 - do 50 i = mp1,n,5 - dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + - * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) - 50 continue - 60 myDDOT = dtemp - return - end - - SUBROUTINE myDGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, - $ INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER NORM - INTEGER INFO, LDA, N - DOUBLE PRECISION ANORM, RCOND -* .. -* .. Array Arguments .. - INTEGER IWORK( * ) - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DGECON estimates the reciprocal of the condition number of a general -* real matrix A, in either the 1-norm or the infinity-norm, using -* the LU factorization computed by DGETRF. -* -* An estimate is obtained for norm(inv(A)), and the reciprocal of the -* condition number is computed as -* RCOND = 1 / ( norm(A) * norm(inv(A)) ). -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies whether the 1-norm condition number or the -* infinity-norm condition number is required: -* = '1' or 'O': 1-norm; -* = 'I': Infinity-norm. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* ANORM (input) DOUBLE PRECISION -* If NORM = '1' or 'O', the 1-norm of the original matrix A. -* If NORM = 'I', the infinity-norm of the original matrix A. -* -* RCOND (output) DOUBLE PRECISION -* The reciprocal of the condition number of the matrix A, -* computed as RCOND = 1/(norm(A) * norm(inv(A))). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) -* -* IWORK (workspace) INTEGER array, dimension (N) -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL ONENRM - CHARACTER NORMIN - INTEGER IX, KASE, KASE1 - DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU -* .. -* .. External Functions .. - LOGICAL myLSAME - INTEGER JDAMAX - DOUBLE PRECISION myDLAMCH - EXTERNAL myLSAME, JDAMAX, myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL myDLACON, myDLATRS, myDRSCL, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - ONENRM = NORM.EQ.'1' .OR. myLSAME( NORM, 'O' ) - IF( .NOT.ONENRM .AND. .NOT.myLSAME( NORM, 'I' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -4 - ELSE IF( ANORM.LT.ZERO ) THEN - INFO = -5 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGECON', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - RCOND = ZERO - IF( N.EQ.0 ) THEN - RCOND = ONE - RETURN - ELSE IF( ANORM.EQ.ZERO ) THEN - RETURN - END IF -* - SMLNUM = myDLAMCH( 'Safe minimum' ) -* -* Estimate the norm of inv(A). -* - AINVNM = ZERO - NORMIN = 'N' - IF( ONENRM ) THEN - KASE1 = 1 - ELSE - KASE1 = 2 - END IF - KASE = 0 - 10 CONTINUE - CALL myDLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) - IF( KASE.NE.0 ) THEN - IF( KASE.EQ.KASE1 ) THEN -* -* Multiply by inv(L). -* - CALL myDLATRS( 'Lower', 'No transpose', 'Unit', NORMIN,N,A, - $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) -* -* Multiply by inv(U). -* - CALL myDLATRS( 'Upper', 'No transpose', 'Non-unit',NORMIN,N, - $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) - ELSE -* -* Multiply by inv(U'). -* - CALL myDLATRS( 'Upper', 'Transpose', 'Non-unit',NORMIN,N,A, - $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) -* -* Multiply by inv(L'). -* - CALL myDLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, - $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) - END IF -* -* Divide X by 1/(SL*SU) if doing so will not cause overflow. -* - SCALE = SL*SU - NORMIN = 'Y' - IF( SCALE.NE.ONE ) THEN - IX = JDAMAX( N, WORK, 1 ) - IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) - $ GO TO 20 - CALL myDRSCL( N, SCALE, WORK, 1 ) - END IF - GO TO 10 - END IF -* -* Compute the estimate of the reciprocal condition number. -* - IF( AINVNM.NE.ZERO ) - $ RCOND = ( ONE / AINVNM ) / ANORM -* - 20 CONTINUE - RETURN -* -* End of DGECON -* - END - SUBROUTINE myDGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N - DOUBLE PRECISION AMAX, COLCND, ROWCND -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) -* .. -* -* Purpose -* ======= -* -* DGEEQU computes row and column scalings intended to equilibrate an -* M-by-N matrix A and reduce its condition number. R returns the row -* scale factors and C the column scale factors, chosen to try to make -* the largest element in each row and column of the matrix B with -* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. -* -* R(i) and C(j) are restricted to be between SMLNUM = smallest safe -* number and BIGNUM = largest safe number. Use of these scaling -* factors is not guaranteed to reduce the condition number of A but -* works well in practice. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The M-by-N matrix whose equilibration factors are -* to be computed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* R (output) DOUBLE PRECISION array, dimension (M) -* If INFO = 0 or INFO > M, R contains the row scale factors -* for A. -* -* C (output) DOUBLE PRECISION array, dimension (N) -* If INFO = 0, C contains the column scale factors for A. -* -* ROWCND (output) DOUBLE PRECISION -* If INFO = 0 or INFO > M, ROWCND contains the ratio of the -* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and -* AMAX is neither too large nor too small, it is not worth -* scaling by R. -* -* COLCND (output) DOUBLE PRECISION -* If INFO = 0, COLCND contains the ratio of the smallest -* C(i) to the largest C(i). If COLCND >= 0.1, it is not -* worth scaling by C. -* -* AMAX (output) DOUBLE PRECISION -* Absolute value of largest matrix element. If AMAX is very -* close to overflow or very close to underflow, the matrix -* should be scaled. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, and i is -* <= M: the i-th row of A is exactly zero -* > M: the (i-M)-th column of A is exactly zero -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGEEQU', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) THEN - ROWCND = ONE - COLCND = ONE - AMAX = ZERO - RETURN - END IF -* -* Get machine constants. -* - SMLNUM = myDLAMCH( 'S' ) - BIGNUM = ONE / SMLNUM -* -* Compute row scale factors. -* - DO 10 I = 1, M - R( I ) = ZERO - 10 CONTINUE -* -* Find the maximum element in each row. -* - DO 30 J = 1, N - DO 20 I = 1, M - R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) - 20 CONTINUE - 30 CONTINUE -* -* Find the maximum and minimum scale factors. -* - RCMIN = BIGNUM - RCMAX = ZERO - DO 40 I = 1, M - RCMAX = MAX( RCMAX, R( I ) ) - RCMIN = MIN( RCMIN, R( I ) ) - 40 CONTINUE - AMAX = RCMAX -* - IF( RCMIN.EQ.ZERO ) THEN -* -* Find the first zero scale factor and return an error code. -* - DO 50 I = 1, M - IF( R( I ).EQ.ZERO ) THEN - INFO = I - RETURN - END IF - 50 CONTINUE - ELSE -* -* Invert the scale factors. -* - DO 60 I = 1, M - R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) - 60 CONTINUE -* -* Compute ROWCND = min(R(I)) / max(R(I)) -* - ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - END IF -* -* Compute column scale factors -* - DO 70 J = 1, N - C( J ) = ZERO - 70 CONTINUE -* -* Find the maximum element in each column, -* assuming the row scaling computed above. -* - DO 90 J = 1, N - DO 80 I = 1, M - C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) - 80 CONTINUE - 90 CONTINUE -* -* Find the maximum and minimum scale factors. -* - RCMIN = BIGNUM - RCMAX = ZERO - DO 100 J = 1, N - RCMIN = MIN( RCMIN, C( J ) ) - RCMAX = MAX( RCMAX, C( J ) ) - 100 CONTINUE -* - IF( RCMIN.EQ.ZERO ) THEN -* -* Find the first zero scale factor and return an error code. -* - DO 110 J = 1, N - IF( C( J ).EQ.ZERO ) THEN - INFO = M + J - RETURN - END IF - 110 CONTINUE - ELSE -* -* Invert the scale factors. -* - DO 120 J = 1, N - C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) - 120 CONTINUE -* -* Compute COLCND = min(C(J)) / max(C(J)) -* - COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - END IF -* - RETURN -* -* End of DGEEQU -* - END - SUBROUTINE myDGEMM (TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB, - $ BETA,C,LDC) -* .. Scalar Arguments .. - CHARACTER*1 TRANSA, TRANSB - INTEGER M, N, K, LDA, LDB, LDC - DOUBLE PRECISION ALPHA, BETA -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) -* .. -* -* Purpose -* ======= -* -* myDGEMM performs one of the matrix-matrix operations -* -* C := alpha*op( A )*op( B ) + beta*C, -* -* where op( X ) is one of -* -* op( X ) = X or op( X ) = X', -* -* alpha and beta are scalars, and A, B and C are matrices, with op( A ) -* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. -* -* Parameters -* ========== -* -* TRANSA - CHARACTER*1. -* On entry, TRANSA specifies the form of op( A ) to be used in -* the matrix multiplication as follows: -* -* TRANSA = 'N' or 'n', op( A ) = A. -* -* TRANSA = 'T' or 't', op( A ) = A'. -* -* TRANSA = 'C' or 'c', op( A ) = A'. -* -* Unchanged on exit. -* -* TRANSB - CHARACTER*1. -* On entry, TRANSB specifies the form of op( B ) to be used in -* the matrix multiplication as follows: -* -* TRANSB = 'N' or 'n', op( B ) = B. -* -* TRANSB = 'T' or 't', op( B ) = B'. -* -* TRANSB = 'C' or 'c', op( B ) = B'. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix -* op( A ) and of the matrix C. M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix -* op( B ) and the number of columns of the matrix C. N must be -* at least zero. -* Unchanged on exit. -* -* K - INTEGER. -* On entry, K specifies the number of columns of the matrix -* op( A ) and the number of rows of the matrix op( B ). K must -* be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is -* k when TRANSA = 'N' or 'n', and is m otherwise. -* Before entry with TRANSA = 'N' or 'n', the leading m by k -* part of the array A must contain the matrix A, otherwise -* the leading k by m part of the array A must contain the -* matrix A. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When TRANSA = 'N' or 'n' then -* LDA must be at least max( 1, m ), otherwise LDA must be at -* least max( 1, k ). -* Unchanged on exit. -* -* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is -* n when TRANSB = 'N' or 'n', and is k otherwise. -* Before entry with TRANSB = 'N' or 'n', the leading k by n -* part of the array B must contain the matrix B, otherwise -* the leading n by k part of the array B must contain the -* matrix B. -* Unchanged on exit. -* -* LDB - INTEGER. -* On entry, LDB specifies the first dimension of B as declared -* in the calling (sub) program. When TRANSB = 'N' or 'n' then -* LDB must be at least max( 1, k ), otherwise LDB must be at -* least max( 1, n ). -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then C need not be set on input. -* Unchanged on exit. -* -* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). -* Before entry, the leading m by n part of the array C must -* contain the matrix C, except when beta is zero, in which -* case C need not be set on entry. -* On exit, the array C is overwritten by the m by n matrix -* ( alpha*op( A )*op( B ) + beta*C ). -* -* LDC - INTEGER. -* On entry, LDC specifies the first dimension of C as declared -* in the calling (sub) program. LDC must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. Local Scalars .. - LOGICAL NOTA, NOTB - INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB - DOUBLE PRECISION TEMP -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Executable Statements .. -* -* Set NOTA and NOTB as true if A and B respectively are not -* transposed and set NROWA, NCOLA and NROWB as the number of rows -* and columns of A and the number of rows of B respectively. -* - NOTA = myLSAME( TRANSA, 'N' ) - NOTB = myLSAME( TRANSB, 'N' ) - IF( NOTA )THEN - NROWA = M - NCOLA = K - ELSE - NROWA = K - NCOLA = M - END IF - IF( NOTB )THEN - NROWB = K - ELSE - NROWB = N - END IF -* -* Test the input parameters. -* - INFO = 0 - IF( ( .NOT.NOTA ).AND. - $ ( .NOT.myLSAME( TRANSA, 'C' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'T' ) ) )THEN - INFO = 1 - ELSE IF( ( .NOT.NOTB ).AND. - $ ( .NOT.myLSAME( TRANSB, 'C' ) ).AND. - $ ( .NOT.myLSAME( TRANSB, 'T' ) ) )THEN - INFO = 2 - ELSE IF( M .LT.0 )THEN - INFO = 3 - ELSE IF( N .LT.0 )THEN - INFO = 4 - ELSE IF( K .LT.0 )THEN - INFO = 5 - ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN - INFO = 8 - ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN - INFO = 10 - ELSE IF( LDC.LT.MAX( 1, M ) )THEN - INFO = 13 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGEMM ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. - $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) - $ RETURN -* -* And if alpha.eq.zero. -* - IF( ALPHA.EQ.ZERO )THEN - IF( BETA.EQ.ZERO )THEN - DO 20, J = 1, N - DO 10, I = 1, M - C( I, J ) = ZERO - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40, J = 1, N - DO 30, I = 1, M - C( I, J ) = BETA*C( I, J ) - 30 CONTINUE - 40 CONTINUE - END IF - RETURN - END IF -* -* Start the operations. -* - IF( NOTB )THEN - IF( NOTA )THEN -* -* Form C := alpha*A*B + beta*C. -* - DO 90, J = 1, N - IF( BETA.EQ.ZERO )THEN - DO 50, I = 1, M - C( I, J ) = ZERO - 50 CONTINUE - ELSE IF( BETA.NE.ONE )THEN - DO 60, I = 1, M - C( I, J ) = BETA*C( I, J ) - 60 CONTINUE - END IF - DO 80, L = 1, K - IF( B( L, J ).NE.ZERO )THEN - TEMP = ALPHA*B( L, J ) - DO 70, I = 1, M - C( I, J ) = C( I, J ) + TEMP*A( I, L ) - 70 CONTINUE - END IF - 80 CONTINUE - 90 CONTINUE - ELSE -* -* Form C := alpha*A'*B + beta*C -* - DO 120, J = 1, N - DO 110, I = 1, M - TEMP = ZERO - DO 100, L = 1, K - TEMP = TEMP + A( L, I )*B( L, J ) - 100 CONTINUE - IF( BETA.EQ.ZERO )THEN - C( I, J ) = ALPHA*TEMP - ELSE - C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) - END IF - 110 CONTINUE - 120 CONTINUE - END IF - ELSE - IF( NOTA )THEN -* -* Form C := alpha*A*B' + beta*C -* - DO 170, J = 1, N - IF( BETA.EQ.ZERO )THEN - DO 130, I = 1, M - C( I, J ) = ZERO - 130 CONTINUE - ELSE IF( BETA.NE.ONE )THEN - DO 140, I = 1, M - C( I, J ) = BETA*C( I, J ) - 140 CONTINUE - END IF - DO 160, L = 1, K - IF( B( J, L ).NE.ZERO )THEN - TEMP = ALPHA*B( J, L ) - DO 150, I = 1, M - C( I, J ) = C( I, J ) + TEMP*A( I, L ) - 150 CONTINUE - END IF - 160 CONTINUE - 170 CONTINUE - ELSE -* -* Form C := alpha*A'*B' + beta*C -* - DO 200, J = 1, N - DO 190, I = 1, M - TEMP = ZERO - DO 180, L = 1, K - TEMP = TEMP + A( L, I )*B( J, L ) - 180 CONTINUE - IF( BETA.EQ.ZERO )THEN - C( I, J ) = ALPHA*TEMP - ELSE - C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) - END IF - 190 CONTINUE - 200 CONTINUE - END IF - END IF -* - RETURN -* -* End of myDGEMM . -* - END - SUBROUTINE myDGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX, - $ BETA,Y,INCY) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA, BETA - INTEGER INCX, INCY, LDA, M, N - CHARACTER*1 TRANS -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) -* .. -* -* Purpose -* ======= -* -* DGEMV performs one of the matrix-vector operations -* -* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, -* -* where alpha and beta are scalars, x and y are vectors and A is an -* m by n matrix. -* -* Parameters -* ========== -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the operation to be performed as -* follows: -* -* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. -* -* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. -* -* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix A. -* M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry, the leading m by n part of the array A must -* contain the matrix of coefficients. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, m ). -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of DIMENSION at least -* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' -* and at least -* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. -* Before entry, the incremented array X must contain the -* vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then Y need not be set on input. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of DIMENSION at least -* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' -* and at least -* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. -* Before entry with BETA non-zero, the incremented array Y -* must contain the vector y. On exit, Y is overwritten by the -* updated vector y. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( .NOT.myLSAME( TRANS, 'N' ).AND. - $ .NOT.myLSAME( TRANS, 'T' ).AND. - $ .NOT.myLSAME( TRANS, 'C' ) )THEN - INFO = 1 - ELSE IF( M.LT.0 )THEN - INFO = 2 - ELSE IF( N.LT.0 )THEN - INFO = 3 - ELSE IF( LDA.LT.MAX( 1, M ) )THEN - INFO = 6 - ELSE IF( INCX.EQ.0 )THEN - INFO = 8 - ELSE IF( INCY.EQ.0 )THEN - INFO = 11 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGEMV ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. - $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) - $ RETURN -* -* Set LENX and LENY, the lengths of the vectors x and y, and set -* up the start points in X and Y. -* - IF( myLSAME( TRANS, 'N' ) )THEN - LENX = N - LENY = M - ELSE - LENX = M - LENY = N - END IF - IF( INCX.GT.0 )THEN - KX = 1 - ELSE - KX = 1 - ( LENX - 1 )*INCX - END IF - IF( INCY.GT.0 )THEN - KY = 1 - ELSE - KY = 1 - ( LENY - 1 )*INCY - END IF -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* -* First form y := beta*y. -* - IF( BETA.NE.ONE )THEN - IF( INCY.EQ.1 )THEN - IF( BETA.EQ.ZERO )THEN - DO 10, I = 1, LENY - Y( I ) = ZERO - 10 CONTINUE - ELSE - DO 20, I = 1, LENY - Y( I ) = BETA*Y( I ) - 20 CONTINUE - END IF - ELSE - IY = KY - IF( BETA.EQ.ZERO )THEN - DO 30, I = 1, LENY - Y( IY ) = ZERO - IY = IY + INCY - 30 CONTINUE - ELSE - DO 40, I = 1, LENY - Y( IY ) = BETA*Y( IY ) - IY = IY + INCY - 40 CONTINUE - END IF - END IF - END IF - IF( ALPHA.EQ.ZERO ) - $ RETURN - IF( myLSAME( TRANS, 'N' ) )THEN -* -* Form y := alpha*A*x + y. -* - JX = KX - IF( INCY.EQ.1 )THEN - DO 60, J = 1, N - IF( X( JX ).NE.ZERO )THEN - TEMP = ALPHA*X( JX ) - DO 50, I = 1, M - Y( I ) = Y( I ) + TEMP*A( I, J ) - 50 CONTINUE - END IF - JX = JX + INCX - 60 CONTINUE - ELSE - DO 80, J = 1, N - IF( X( JX ).NE.ZERO )THEN - TEMP = ALPHA*X( JX ) - IY = KY - DO 70, I = 1, M - Y( IY ) = Y( IY ) + TEMP*A( I, J ) - IY = IY + INCY - 70 CONTINUE - END IF - JX = JX + INCX - 80 CONTINUE - END IF - ELSE -* -* Form y := alpha*A'*x + y. -* - JY = KY - IF( INCX.EQ.1 )THEN - DO 100, J = 1, N - TEMP = ZERO - DO 90, I = 1, M - TEMP = TEMP + A( I, J )*X( I ) - 90 CONTINUE - Y( JY ) = Y( JY ) + ALPHA*TEMP - JY = JY + INCY - 100 CONTINUE - ELSE - DO 120, J = 1, N - TEMP = ZERO - IX = KX - DO 110, I = 1, M - TEMP = TEMP + A( I, J )*X( IX ) - IX = IX + INCX - 110 CONTINUE - Y( JY ) = Y( JY ) + ALPHA*TEMP - JY = JY + INCY - 120 CONTINUE - END IF - END IF -* - RETURN -* -* End of DGEMV . -* - END - SUBROUTINE myDGER( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA - INTEGER INCX, INCY, LDA, M, N -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) -* .. -* -* Purpose -* ======= -* -* DGER performs the rank 1 operation -* -* A := alpha*x*y' + A, -* -* where alpha is a scalar, x is an m element vector, y is an n element -* vector and A is an m by n matrix. -* -* Parameters -* ========== -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix A. -* M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( m - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the m -* element vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCY ) ). -* Before entry, the incremented array Y must contain the n -* element vector y. -* Unchanged on exit. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry, the leading m by n part of the array A must -* contain the matrix of coefficients. On exit, A is -* overwritten by the updated matrix. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, J, JY, KX -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( M.LT.0 )THEN - INFO = 1 - ELSE IF( N.LT.0 )THEN - INFO = 2 - ELSE IF( INCX.EQ.0 )THEN - INFO = 5 - ELSE IF( INCY.EQ.0 )THEN - INFO = 7 - ELSE IF( LDA.LT.MAX( 1, M ) )THEN - INFO = 9 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGER ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) - $ RETURN -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* - IF( INCY.GT.0 )THEN - JY = 1 - ELSE - JY = 1 - ( N - 1 )*INCY - END IF - IF( INCX.EQ.1 )THEN - DO 20, J = 1, N - IF( Y( JY ).NE.ZERO )THEN - TEMP = ALPHA*Y( JY ) - DO 10, I = 1, M - A( I, J ) = A( I, J ) + X( I )*TEMP - 10 CONTINUE - END IF - JY = JY + INCY - 20 CONTINUE - ELSE - IF( INCX.GT.0 )THEN - KX = 1 - ELSE - KX = 1 - ( M - 1 )*INCX - END IF - DO 40, J = 1, N - IF( Y( JY ).NE.ZERO )THEN - TEMP = ALPHA*Y( JY ) - IX = KX - DO 30, I = 1, M - A( I, J ) = A( I, J ) + X( IX )*TEMP - IX = IX + INCX - 30 CONTINUE - END IF - JY = JY + INCY - 40 CONTINUE - END IF -* - RETURN -* -* End of DGER . -* - END - SUBROUTINE myDGERFS(TRANS,N,NRHS,A,LDA,AF,LDAF,IPIV,B,LDB, - $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - CHARACTER TRANS - INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS -* .. -* .. Array Arguments .. - INTEGER IPIV( * ), IWORK( * ) - DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), - $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) -* .. -* -* Purpose -* ======= -* -* DGERFS improves the computed solution to a system of linear -* equations and provides error bounds and backward error estimates for -* the solution. -* -* Arguments -* ========= -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A**T * X = B (Transpose) -* = 'C': A**H * X = B (Conjugate transpose = Transpose) -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrices B and X. NRHS >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The original N-by-N matrix A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDAF (input) INTEGER -* The leading dimension of the array AF. LDAF >= max(1,N). -* -* IPIV (input) INTEGER array, dimension (N) -* The pivot indices from DGETRF; for 1<=i<=N, row i of the -* matrix was interchanged with row IPIV(i). -* -* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) -* The right hand side matrix B. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) -* On entry, the solution matrix X, as computed by DGETRS. -* On exit, the improved solution matrix X. -* -* LDX (input) INTEGER -* The leading dimension of the array X. LDX >= max(1,N). -* -* FERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The estimated forward error bound for each solution vector -* X(j) (the j-th column of the solution matrix X). -* If XTRUE is the true solution corresponding to X(j), FERR(j) -* is an estimated upper bound for the magnitude of the largest -* element in (X(j) - XTRUE) divided by the magnitude of the -* largest element in X(j). The estimate is as reliable as -* the estimate for RCOND, and is almost always a slight -* overestimate of the true error. -* -* BERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The componentwise relative backward error of each solution -* vector X(j) (i.e., the smallest relative change in -* any element of A or B that makes X(j) an exact solution). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) -* -* IWORK (workspace) INTEGER array, dimension (N) -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* Internal Parameters -* =================== -* -* ITMAX is the maximum number of steps of iterative refinement. -* -* ===================================================================== -* -* .. Parameters .. - INTEGER ITMAX - PARAMETER ( ITMAX = 5 ) - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) - DOUBLE PRECISION TWO - PARAMETER ( TWO = 2.0D+0 ) - DOUBLE PRECISION THREE - PARAMETER ( THREE = 3.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN - CHARACTER TRANST - INTEGER COUNT, I, J, K, KASE, NZ - DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK -* .. -* .. External Subroutines .. - EXTERNAL xDAXPY, xDCOPY, myDGEMV, myDGETRS, myDLACON, - $ myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX -* .. -* .. External Functions .. - LOGICAL myLSAME - DOUBLE PRECISION myDLAMCH - EXTERNAL myLSAME, myDLAMCH -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - NOTRAN = myLSAME( TRANS, 'N' ) - IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN - INFO = -7 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -10 - ELSE IF( LDX.LT.MAX( 1, N ) ) THEN - INFO = -12 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'myDGERFS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN - DO 10 J = 1, NRHS - FERR( J ) = ZERO - BERR( J ) = ZERO - 10 CONTINUE - RETURN - END IF -* - IF( NOTRAN ) THEN - TRANST = 'T' - ELSE - TRANST = 'N' - END IF -* -* NZ = maximum number of nonzero elements in each row of A, plus 1 -* - NZ = N + 1 - EPS = myDLAMCH( 'Epsilon' ) - SAFMIN = myDLAMCH( 'Safe minimum' ) - SAFE1 = NZ*SAFMIN - SAFE2 = SAFE1 / EPS -* -* Do for each right hand side -* - DO 140 J = 1, NRHS -* - COUNT = 1 - LSTRES = THREE - 20 CONTINUE -* -* Loop until stopping criterion is satisfied. -* -* Compute residual R = B - op(A) * X, -* where op(A) = A, A**T, or A**H, depending on TRANS. -* - CALL xDCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) - CALL myDGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, - $ WORK( N+1 ), 1 ) -* -* Compute componentwise relative backward error from formula -* -* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) -* -* where abs(Z) is the componentwise absolute value of the matrix -* or vector Z. If the i-th component of the denominator is less -* than SAFE2, then SAFE1 is added to the i-th components of the -* numerator and denominator before dividing. -* - DO 30 I = 1, N - WORK( I ) = ABS( B( I, J ) ) - 30 CONTINUE -* -* Compute abs(op(A))*abs(X) + abs(B). -* - IF( NOTRAN ) THEN - DO 50 K = 1, N - XK = ABS( X( K, J ) ) - DO 40 I = 1, N - WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK - 40 CONTINUE - 50 CONTINUE - ELSE - DO 70 K = 1, N - S = ZERO - DO 60 I = 1, N - S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) - 60 CONTINUE - WORK( K ) = WORK( K ) + S - 70 CONTINUE - END IF - S = ZERO - DO 80 I = 1, N - IF( WORK( I ).GT.SAFE2 ) THEN - S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) - ELSE - S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / - $ ( WORK( I )+SAFE1 ) ) - END IF - 80 CONTINUE - BERR( J ) = S -* -* Test stopping criterion. Continue iterating if -* 1) The residual BERR(J) is larger than machine epsilon, and -* 2) BERR(J) decreased by at least a factor of 2 during the -* last iteration, and -* 3) At most ITMAX iterations tried. -* - IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. - $ COUNT.LE.ITMAX ) THEN -* -* Update solution and try again. -* - CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, - $ INFO ) - CALL xDAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) - LSTRES = BERR( J ) - COUNT = COUNT + 1 - GO TO 20 - END IF -* -* Bound error from formula -* -* norm(X - XTRUE) / norm(X) .le. FERR = -* norm( abs(inv(op(A)))* -* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) -* -* where -* norm(Z) is the magnitude of the largest component of Z -* inv(op(A)) is the inverse of op(A) -* abs(Z) is the componentwise absolute value of the matrix or -* vector Z -* NZ is the maximum number of nonzeros in any row of A, plus 1 -* EPS is machine epsilon -* -* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) -* is incremented by SAFE1 if the i-th component of -* abs(op(A))*abs(X) + abs(B) is less than SAFE2. -* -* Use myDLACON to estimate the infinity-norm of the matrix -* inv(op(A)) * diag(W), -* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) -* - DO 90 I = 1, N - IF( WORK( I ).GT.SAFE2 ) THEN - WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) - ELSE - WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 - END IF - 90 CONTINUE -* - KASE = 0 - 100 CONTINUE - CALL myDLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), - $ KASE ) - IF( KASE.NE.0 ) THEN - IF( KASE.EQ.1 ) THEN -* -* Multiply by diag(W)*inv(op(A)**T). -* - CALL myDGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), - $ N, INFO ) - DO 110 I = 1, N - WORK( N+I ) = WORK( I )*WORK( N+I ) - 110 CONTINUE - ELSE -* -* Multiply by inv(op(A))*diag(W). -* - DO 120 I = 1, N - WORK( N+I ) = WORK( I )*WORK( N+I ) - 120 CONTINUE - CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), - $ N, INFO ) - END IF - GO TO 100 - END IF -* -* Normalize error. -* - LSTRES = ZERO - DO 130 I = 1, N - LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) - 130 CONTINUE - IF( LSTRES.NE.ZERO ) - $ FERR( J ) = FERR( J ) / LSTRES -* - 140 CONTINUE -* - RETURN -* -* End of DGERFS -* - END - SUBROUTINE myDGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, - $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, - $ WORK, IWORK, INFO ) -* -* -- LAPACK driver routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - CHARACTER EQUED, FACT, TRANS - INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS - DOUBLE PRECISION RCOND -* .. -* .. Array Arguments .. - INTEGER IPIV( * ), IWORK( * ) - DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), - $ BERR( * ), C( * ), FERR( * ), R( * ), - $ WORK( * ), X( LDX, * ) -* .. -* -* Purpose -* ======= -* -* DGESVX uses the LU factorization to compute the solution to a real -* system of linear equations -* A * X = B, -* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. -* -* Error bounds on the solution and a condition estimate are also -* provided. -* -* Description -* =========== -* -* The following steps are performed: -* -* 1. If FACT = 'E', real scaling factors are computed to equilibrate -* the system: -* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B -* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B -* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B -* Whether or not the system will be equilibrated depends on the -* scaling of the matrix A, but if equilibration is used, A is -* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') -* or diag(C)*B (if TRANS = 'T' or 'C'). -* -* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the -* matrix A (after equilibration if FACT = 'E') as -* A = P * L * U, -* where P is a permutation matrix, L is a unit lower triangular -* matrix, and U is upper triangular. -* -* 3. If some U(i,i)=0, so that U is exactly singular, then the routine -* returns with INFO = i. Otherwise, the factored form of A is used -* to estimate the condition number of the matrix A. If the -* reciprocal of the condition number is less than machine precision, -* INFO = N+1 is returned as a warning, but the routine still goes on -* to solve for X and compute error bounds as described below. -* -* 4. The system of equations is solved for X using the factored form -* of A. -* -* 5. Iterative refinement is applied to improve the computed solution -* matrix and calculate error bounds and backward error estimates -* for it. -* -* 6. If equilibration was used, the matrix X is premultiplied by -* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so -* that it solves the original system before equilibration. -* -* Arguments -* ========= -* -* FACT (input) CHARACTER*1 -* Specifies whether or not the factored form of the matrix A is -* supplied on entry, and if not, whether the matrix A should be -* equilibrated before it is factored. -* = 'F': On entry, AF and IPIV contain the factored form of A. -* If EQUED is not 'N', the matrix A has been -* equilibrated with scaling factors given by R and C. -* A, AF, and IPIV are not modified. -* = 'N': The matrix A will be copied to AF and factored. -* = 'E': The matrix A will be equilibrated if necessary, then -* copied to AF and factored. -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A**T * X = B (Transpose) -* = 'C': A**H * X = B (Transpose) -* -* N (input) INTEGER -* The number of linear equations, i.e., the order of the -* matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrices B and X. NRHS >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is -* not 'N', then A must have been equilibrated by the scaling -* factors in R and/or C. A is not modified if FACT = 'F' or -* 'N', or if FACT = 'E' and EQUED = 'N' on exit. -* -* On exit, if EQUED .ne. 'N', A is scaled as follows: -* EQUED = 'R': A := diag(R) * A -* EQUED = 'C': A := A * diag(C) -* EQUED = 'B': A := diag(R) * A * diag(C). -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) -* If FACT = 'F', then AF is an input argument and on entry -* contains the factors L and U from the factorization -* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then -* AF is the factored form of the equilibrated matrix A. -* -* If FACT = 'N', then AF is an output argument and on exit -* returns the factors L and U from the factorization A = P*L*U -* of the original matrix A. -* -* If FACT = 'E', then AF is an output argument and on exit -* returns the factors L and U from the factorization A = P*L*U -* of the equilibrated matrix A (see the description of A for -* the form of the equilibrated matrix). -* -* LDAF (input) INTEGER -* The leading dimension of the array AF. LDAF >= max(1,N). -* -* IPIV (input or output) INTEGER array, dimension (N) -* If FACT = 'F', then IPIV is an input argument and on entry -* contains the pivot indices from the factorization A = P*L*U -* as computed by DGETRF; row i of the matrix was interchanged -* with row IPIV(i). -* -* If FACT = 'N', then IPIV is an output argument and on exit -* contains the pivot indices from the factorization A = P*L*U -* of the original matrix A. -* -* If FACT = 'E', then IPIV is an output argument and on exit -* contains the pivot indices from the factorization A = P*L*U -* of the equilibrated matrix A. -* -* EQUED (input or output) CHARACTER*1 -* Specifies the form of equilibration that was done. -* = 'N': No equilibration (always true if FACT = 'N'). -* = 'R': Row equilibration, i.e., A has been premultiplied by -* diag(R). -* = 'C': Column equilibration, i.e., A has been postmultiplied -* by diag(C). -* = 'B': Both row and column equilibration, i.e., A has been -* replaced by diag(R) * A * diag(C). -* EQUED is an input argument if FACT = 'F'; otherwise, it is an -* output argument. -* -* R (input or output) DOUBLE PRECISION array, dimension (N) -* The row scale factors for A. If EQUED = 'R' or 'B', A is -* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R -* is not accessed. R is an input argument if FACT = 'F'; -* otherwise, R is an output argument. If FACT = 'F' and -* EQUED = 'R' or 'B', each element of R must be positive. -* -* C (input or output) DOUBLE PRECISION array, dimension (N) -* The column scale factors for A. If EQUED = 'C' or 'B', A is -* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C -* is not accessed. C is an input argument if FACT = 'F'; -* otherwise, C is an output argument. If FACT = 'F' and -* EQUED = 'C' or 'B', each element of C must be positive. -* -* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) -* On entry, the N-by-NRHS right hand side matrix B. -* On exit, -* if EQUED = 'N', B is not modified; -* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by -* diag(R)*B; -* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is -* overwritten by diag(C)*B. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) -* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X -* to the original system of equations. Note that A and B are -* modified on exit if EQUED .ne. 'N', and the solution to the -* equilibrated system is inv(diag(C))*X if TRANS = 'N' and -* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' -* and EQUED = 'R' or 'B'. -* -* LDX (input) INTEGER -* The leading dimension of the array X. LDX >= max(1,N). -* -* RCOND (output) DOUBLE PRECISION -* The estimate of the reciprocal condition number of the matrix -* A after equilibration (if done). If RCOND is less than the -* machine precision (in particular, if RCOND = 0), the matrix -* is singular to working precision. This condition is -* indicated by a return code of INFO > 0. -* -* FERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The estimated forward error bound for each solution vector -* X(j) (the j-th column of the solution matrix X). -* If XTRUE is the true solution corresponding to X(j), FERR(j) -* is an estimated upper bound for the magnitude of the largest -* element in (X(j) - XTRUE) divided by the magnitude of the -* largest element in X(j). The estimate is as reliable as -* the estimate for RCOND, and is almost always a slight -* overestimate of the true error. -* -* BERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The componentwise relative backward error of each solution -* vector X(j) (i.e., the smallest relative change in -* any element of A or B that makes X(j) an exact solution). -* -* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) -* On exit, WORK(1) contains the reciprocal pivot growth -* factor norm(A)/norm(U). The "max absolute element" norm is -* used. If WORK(1) is much less than 1, then the stability -* of the LU factorization of the (equilibrated) matrix A -* could be poor. This also means that the solution X, condition -* estimator RCOND, and forward error bound FERR could be -* unreliable. If factorization fails with 0 0: if INFO = i, and i is -* <= N: U(i,i) is exactly zero. The factorization has -* been completed, but the factor U is exactly -* singular, so the solution and error bounds -* could not be computed. RCOND = 0 is returned. -* = N+1: U is nonsingular, but RCOND is less than machine -* precision, meaning that the matrix is singular -* to working precision. Nevertheless, the -* solution and error bounds are computed because -* there are a number of situations where the -* computed solution can be more accurate than the -* value of RCOND would suggest. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU - CHARACTER NORM - INTEGER I, INFEQU, J - DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, - $ ROWCND, RPVGRW, SMLNUM -* .. -* .. External Functions .. - LOGICAL myLSAME - DOUBLE PRECISION myDLAMCH, myDLANGE, myDLANTR - EXTERNAL myLSAME, myDLAMCH, myDLANGE, myDLANTR -* .. -* .. External Subroutines .. - EXTERNAL myDGECON, myDGEEQU, myDGERFS, myDGETRF, - $ myDGETRS, myDLACPY, myDLAQGE, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* - INFO = 0 - NOFACT = myLSAME( FACT, 'N' ) - EQUIL = myLSAME( FACT, 'E' ) - NOTRAN = myLSAME( TRANS, 'N' ) - IF( NOFACT .OR. EQUIL ) THEN - EQUED = 'N' - ROWEQU = .FALSE. - COLEQU = .FALSE. - ELSE - ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) - COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) - SMLNUM = myDLAMCH( 'Safe minimum' ) - BIGNUM = ONE / SMLNUM - END IF -* -* Test the input parameters. -* - IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.myLSAME( FACT, 'F' ) ) - $ THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( N.LT.0 ) THEN - INFO = -3 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -4 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -6 - ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN - INFO = -8 - ELSE IF( myLSAME( FACT, 'F' ) .AND. .NOT. - $ ( ROWEQU .OR. COLEQU .OR. myLSAME( EQUED, 'N' ) ) ) THEN - INFO = -10 - ELSE - IF( ROWEQU ) THEN - RCMIN = BIGNUM - RCMAX = ZERO - DO 10 J = 1, N - RCMIN = MIN( RCMIN, R( J ) ) - RCMAX = MAX( RCMAX, R( J ) ) - 10 CONTINUE - IF( RCMIN.LE.ZERO ) THEN - INFO = -11 - ELSE IF( N.GT.0 ) THEN - ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - ELSE - ROWCND = ONE - END IF - END IF - IF( COLEQU .AND. INFO.EQ.0 ) THEN - RCMIN = BIGNUM - RCMAX = ZERO - DO 20 J = 1, N - RCMIN = MIN( RCMIN, C( J ) ) - RCMAX = MAX( RCMAX, C( J ) ) - 20 CONTINUE - IF( RCMIN.LE.ZERO ) THEN - INFO = -12 - ELSE IF( N.GT.0 ) THEN - COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - ELSE - COLCND = ONE - END IF - END IF - IF( INFO.EQ.0 ) THEN - IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -14 - ELSE IF( LDX.LT.MAX( 1, N ) ) THEN - INFO = -16 - END IF - END IF - END IF -* - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGESVX', -INFO ) - RETURN - END IF -* - IF( EQUIL ) THEN -* -* Compute row and column scalings to equilibrate the matrix A. -* - CALL myDGEEQU(N,N,A,LDA,R,C,ROWCND,COLCND,AMAX,INFEQU) - IF( INFEQU.EQ.0 ) THEN -* -* Equilibrate the matrix. -* - CALL myDLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ EQUED ) - ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) - COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) - END IF - END IF -* -* Scale the right hand side. -* - IF( NOTRAN ) THEN - IF( ROWEQU ) THEN - DO 40 J = 1, NRHS - DO 30 I = 1, N - B( I, J ) = R( I )*B( I, J ) - 30 CONTINUE - 40 CONTINUE - END IF - ELSE IF( COLEQU ) THEN - DO 60 J = 1, NRHS - DO 50 I = 1, N - B( I, J ) = C( I )*B( I, J ) - 50 CONTINUE - 60 CONTINUE - END IF -* - IF( NOFACT .OR. EQUIL ) THEN -* -* Compute the LU factorization of A. -* - CALL myDLACPY( 'Full', N, N, A, LDA, AF, LDAF ) - CALL myDGETRF( N, N, AF, LDAF, IPIV, INFO ) -* -* Return if INFO is non-zero. -* - IF( INFO.NE.0 ) THEN - IF( INFO.GT.0 ) THEN -* -* Compute the reciprocal pivot growth factor of the -* leading rank-deficient INFO columns of A. -* - RPVGRW = myDLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, - $ WORK ) - IF( RPVGRW.EQ.ZERO ) THEN - RPVGRW = ONE - ELSE - RPVGRW = myDLANGE( 'M', N, INFO, A, LDA, WORK )/RPVGRW - END IF - WORK( 1 ) = RPVGRW - RCOND = ZERO - END IF - RETURN - END IF - END IF -* -* Compute the norm of the matrix A and the -* reciprocal pivot growth factor RPVGRW. -* - IF( NOTRAN ) THEN - NORM = '1' - ELSE - NORM = 'I' - END IF - ANORM = myDLANGE( NORM, N, N, A, LDA, WORK ) - RPVGRW = myDLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) - IF( RPVGRW.EQ.ZERO ) THEN - RPVGRW = ONE - ELSE - RPVGRW = myDLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW - END IF -* -* Compute the reciprocal of the condition number of A. -* - CALL myDGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO) -* -* Set INFO = N+1 if the matrix is singular to working precision. -* - IF( RCOND.LT.myDLAMCH( 'Epsilon' ) ) - $ INFO = N + 1 -* -* Compute the solution matrix X. -* - CALL myDLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) - CALL myDGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) -* -* Use iterative refinement to improve the computed solution and -* compute error bounds and backward error estimates for it. -* - CALL myDGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, - $ LDX, FERR, BERR, WORK, IWORK, INFO ) -* -* Transform the solution matrix X to a solution of the original -* system. -* - IF( NOTRAN ) THEN - IF( COLEQU ) THEN - DO 80 J = 1, NRHS - DO 70 I = 1, N - X( I, J ) = C( I )*X( I, J ) - 70 CONTINUE - 80 CONTINUE - DO 90 J = 1, NRHS - FERR( J ) = FERR( J ) / COLCND - 90 CONTINUE - END IF - ELSE IF( ROWEQU ) THEN - DO 110 J = 1, NRHS - DO 100 I = 1, N - X( I, J ) = R( I )*X( I, J ) - 100 CONTINUE - 110 CONTINUE - DO 120 J = 1, NRHS - FERR( J ) = FERR( J ) / ROWCND - 120 CONTINUE - END IF -* - WORK( 1 ) = RPVGRW - RETURN -* -* End of DGESVX -* - END - SUBROUTINE myDGETF2( M, N, A, LDA, IPIV, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1992 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* myDGETF2 computes an LU factorization of a general m-by-n matrix A -* using partial pivoting with row interchanges. -* -* The factorization has the form -* A = P * L * U -* where P is a permutation matrix, L is lower triangular with unit -* diagonal elements (lower trapezoidal if m > n), and U is upper -* triangular (upper trapezoidal if m < n). -* -* This is the right-looking Level 2 BLAS version of the algorithm. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the m by n matrix to be factored. -* On exit, the factors L and U from the factorization -* A = P*L*U; the unit diagonal elements of L are not stored. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* IPIV (output) INTEGER array, dimension (min(M,N)) -* The pivot indices; for 1 <= i <= min(M,N), row i of the -* matrix was interchanged with row IPIV(i). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -k, the k-th argument had an illegal value -* > 0: if INFO = k, U(k,k) is exactly zero. The factorization -* has been completed, but the factor U is exactly -* singular, and division by zero will occur if it is used -* to solve a system of equations. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER J, JP -* .. -* .. External Functions .. - INTEGER JDAMAX - EXTERNAL JDAMAX -* .. -* .. External Subroutines .. - EXTERNAL myDGER, xDSCAL, myDSWAP, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'myDGETF2', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) - $ RETURN -* - DO 10 J = 1, MIN( M, N ) -* -* Find pivot and test for singularity. -* - JP = J - 1 + JDAMAX( M-J+1, A( J, J ), 1 ) - IPIV( J ) = JP - IF( A( JP, J ).NE.ZERO ) THEN -* -* Apply the interchange to columns 1:N. -* - IF( JP.NE.J ) - $ CALL myDSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) -* -* Compute elements J+1:M of J-th column. -* - IF( J.LT.M ) - $ CALL xDSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) -* - ELSE IF( INFO.EQ.0 ) THEN -* - INFO = J - END IF -* - IF( J.LT.MIN( M, N ) ) THEN -* -* Update trailing submatrix. -* - CALL myDGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1),LDA, - $ A( J+1, J+1 ), LDA ) - END IF - 10 CONTINUE - RETURN -* -* End of myDGETF2 -* - END - SUBROUTINE myDGETRF( M, N, A, LDA, IPIV, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* DGETRF computes an LU factorization of a general M-by-N matrix A -* using partial pivoting with row interchanges. -* -* The factorization has the form -* A = P * L * U -* where P is a permutation matrix, L is lower triangular with unit -* diagonal elements (lower trapezoidal if m > n), and U is upper -* triangular (upper trapezoidal if m < n). -* -* This is the right-looking Level 3 BLAS version of the algorithm. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the M-by-N matrix to be factored. -* On exit, the factors L and U from the factorization -* A = P*L*U; the unit diagonal elements of L are not stored. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* IPIV (output) INTEGER array, dimension (min(M,N)) -* The pivot indices; for 1 <= i <= min(M,N), row i of the -* matrix was interchanged with row IPIV(i). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, U(i,i) is exactly zero. The factorization -* has been completed, but the factor U is exactly -* singular, and division by zero will occur if it is used -* to solve a system of equations. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, IINFO, J, JB, NB -* .. -* .. External Subroutines .. - EXTERNAL myDGEMM, myDGETF2, myDLASWP, myDTRSM, myXERBLA -* .. -* .. External Functions .. - INTEGER myILAENV - EXTERNAL myILAENV -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGETRF', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) - $ RETURN -* -* Determine the block size for this environment. -* - NB = myILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) - IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN -* -* Use unblocked code. -* - CALL myDGETF2( M, N, A, LDA, IPIV, INFO ) - ELSE -* -* Use blocked code. -* - DO 20 J = 1, MIN( M, N ), NB - JB = MIN( MIN( M, N )-J+1, NB ) -* -* Factor diagonal and subdiagonal blocks and test for exact -* singularity. -* - CALL myDGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) -* -* Adjust INFO and the pivot indices. -* - IF( INFO.EQ.0 .AND. IINFO.GT.0 ) - $ INFO = IINFO + J - 1 - DO 10 I = J, MIN( M, J+JB-1 ) - IPIV( I ) = J - 1 + IPIV( I ) - 10 CONTINUE -* -* Apply interchanges to columns 1:J-1. -* - CALL myDLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) -* - IF( J+JB.LE.N ) THEN -* -* Apply interchanges to columns J+JB:N. -* - CALL myDLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, - $ IPIV, 1 ) -* -* Compute block row of U. -* - CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit',JB, - $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), - $ LDA ) - IF( J+JB.LE.M ) THEN -* -* Update trailing submatrix. -* - CALL myDGEMM('No transpose', 'No transpose',M-J-JB+1, - $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, - $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), - $ LDA ) - END IF - END IF - 20 CONTINUE - END IF - RETURN -* -* End of DGETRF -* - END - - SUBROUTINE myDGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - CHARACTER TRANS - INTEGER INFO, LDA, LDB, N, NRHS -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* DGETRS solves a system of linear equations -* A * X = B or A' * X = B -* with a general N-by-N matrix A using the LU factorization computed -* by DGETRF. -* -* Arguments -* ========= -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A'* X = B (Transpose) -* = 'C': A'* X = B (Conjugate transpose = Transpose) -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrix B. NRHS >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* IPIV (input) INTEGER array, dimension (N) -* The pivot indices from DGETRF; for 1<=i<=N, row i of the -* matrix was interchanged with row IPIV(i). -* -* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) -* On entry, the right hand side matrix B. -* On exit, the solution matrix X. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. External Subroutines .. - EXTERNAL myDLASWP, myDTRSM, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - NOTRAN = myLSAME( TRANS, 'N' ) - IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -8 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGETRS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 .OR. NRHS.EQ.0 ) - $ RETURN -* - IF( NOTRAN ) THEN -* -* Solve A * X = B. -* -* Apply row interchanges to the right hand sides. -* - CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) -* -* Solve L*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, - $ ONE, A, LDA, B, LDB ) -* -* Solve U*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, - $ NRHS, ONE, A, LDA, B, LDB ) - ELSE -* -* Solve A' * X = B. -* -* Solve U'*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit',N,NRHS, - $ ONE, A, LDA, B, LDB ) -* -* Solve L'*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N,NRHS,ONE, - $ A, LDA, B, LDB ) -* -* Apply row interchanges to the solution vectors. -* - CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) - END IF -* - RETURN -* -* End of DGETRS -* - END - - SUBROUTINE myDLABAD( SMALL, LARGE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - DOUBLE PRECISION LARGE, SMALL -* .. -* -* Purpose -* ======= -* -* DLABAD takes as input the values computed by myDLAMCH for underflow and -* overflow, and returns the square root of each of these values if the -* log of LARGE is sufficiently large. This subroutine is intended to -* identify machines with a large exponent range, such as the Crays, and -* redefine the underflow and overflow limits to be the square roots of -* the values computed by myDLAMCH. This subroutine is needed because -* myDLAMCH does not compensate for poor arithmetic in the upper half of -* the exponent range, as is found on a Cray. -* -* Arguments -* ========= -* -* SMALL (input/output) DOUBLE PRECISION -* On entry, the underflow threshold as computed by myDLAMCH. -* On exit, if LOG10(LARGE) is sufficiently large, the square -* root of SMALL, otherwise unchanged. -* -* LARGE (input/output) DOUBLE PRECISION -* On entry, the overflow threshold as computed by myDLAMCH. -* On exit, if LOG10(LARGE) is sufficiently large, the square -* root of LARGE, otherwise unchanged. -* -* ===================================================================== -* -* .. Intrinsic Functions .. - INTRINSIC LOG10, SQRT -* .. -* .. Executable Statements .. -* -* If it looks like we're on a Cray, take the square root of -* SMALL and LARGE to avoid overflow and underflow problems. -* - IF( LOG10( LARGE ).GT.2000.D0 ) THEN - SMALL = SQRT( SMALL ) - LARGE = SQRT( LARGE ) - END IF -* - RETURN -* -* End of DLABAD -* - END - SUBROUTINE myDLACON( N, V, X, ISGN, EST, KASE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - INTEGER KASE, N - DOUBLE PRECISION EST -* .. -* .. Array Arguments .. - INTEGER ISGN( * ) - DOUBLE PRECISION V( * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDLACON estimates the 1-norm of a square, real matrix A. -* Reverse communication is used for evaluating matrix-vector products. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The order of the matrix. N >= 1. -* -* V (workspace) DOUBLE PRECISION array, dimension (N) -* On the final return, V = A*W, where EST = norm(V)/norm(W) -* (W is not returned). -* -* X (input/output) DOUBLE PRECISION array, dimension (N) -* On an intermediate return, X should be overwritten by -* A * X, if KASE=1, -* A' * X, if KASE=2, -* and myDLACON must be re-called with all the other parameters -* unchanged. -* -* ISGN (workspace) INTEGER array, dimension (N) -* -* EST (output) DOUBLE PRECISION -* An estimate (a lower bound) for norm(A). -* -* KASE (input/output) INTEGER -* On the initial call to myDLACON, KASE should be 0. -* On an intermediate return, KASE will be 1 or 2, indicating -* whether X should be overwritten by A * X or A' * X. -* On the final return from myDLACON, KASE will again be 0. -* -* Further Details -* ======= ======= -* -* Contributed by Nick Higham, University of Manchester. -* Originally named SONEST, dated March 16, 1988. -* -* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of -* a real or complex matrix, with applications to condition estimation", -* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. -* -* ===================================================================== -* -* .. Parameters .. - INTEGER ITMAX - PARAMETER ( ITMAX = 5 ) - DOUBLE PRECISION ZERO, ONE, TWO - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, ITER, J, JLAST, JUMP - DOUBLE PRECISION ALTSGN, ESTOLD, TEMP -* .. -* .. External Functions .. - INTEGER JDAMAX - DOUBLE PRECISION myDASUM - EXTERNAL JDAMAX, myDASUM -* .. -* .. External Subroutines .. - EXTERNAL xDCOPY -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, DBLE, NINT, SIGN -* .. -* .. Save statement .. - SAVE -* .. -* .. Executable Statements .. -* - IF( KASE.EQ.0 ) THEN - DO 10 I = 1, N - X( I ) = ONE / DBLE( N ) - 10 CONTINUE - KASE = 1 - JUMP = 1 - RETURN - END IF -* - GO TO ( 20, 40, 70, 110, 140 )JUMP -* -* ................ ENTRY (JUMP = 1) -* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. -* - 20 CONTINUE - IF( N.EQ.1 ) THEN - V( 1 ) = X( 1 ) - EST = ABS( V( 1 ) ) -* ... QUIT - GO TO 150 - END IF - EST = myDASUM( N, X, 1 ) -* - DO 30 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) - ISGN( I ) = NINT( X( I ) ) - 30 CONTINUE - KASE = 2 - JUMP = 2 - RETURN -* -* ................ ENTRY (JUMP = 2) -* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. -* - 40 CONTINUE - J = JDAMAX( N, X, 1 ) - ITER = 2 -* -* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. -* - 50 CONTINUE - DO 60 I = 1, N - X( I ) = ZERO - 60 CONTINUE - X( J ) = ONE - KASE = 1 - JUMP = 3 - RETURN -* -* ................ ENTRY (JUMP = 3) -* X HAS BEEN OVERWRITTEN BY A*X. -* - 70 CONTINUE - CALL xDCOPY( N, X, 1, V, 1 ) - ESTOLD = EST - EST = myDASUM( N, V, 1 ) - DO 80 I = 1, N - IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) - $ GO TO 90 - 80 CONTINUE -* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. - GO TO 120 -* - 90 CONTINUE -* TEST FOR CYCLING. - IF( EST.LE.ESTOLD ) - $ GO TO 120 -* - DO 100 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) - ISGN( I ) = NINT( X( I ) ) - 100 CONTINUE - KASE = 2 - JUMP = 4 - RETURN -* -* ................ ENTRY (JUMP = 4) -* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. -* - 110 CONTINUE - JLAST = J - J = JDAMAX( N, X, 1 ) - IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN - ITER = ITER + 1 - GO TO 50 - END IF -* -* ITERATION COMPLETE. FINAL STAGE. -* - 120 CONTINUE - ALTSGN = ONE - DO 130 I = 1, N - X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) - ALTSGN = -ALTSGN - 130 CONTINUE - KASE = 1 - JUMP = 5 - RETURN -* -* ................ ENTRY (JUMP = 5) -* X HAS BEEN OVERWRITTEN BY A*X. -* - 140 CONTINUE - TEMP = TWO*( myDASUM( N, X, 1 ) / DBLE( 3*N ) ) - IF( TEMP.GT.EST ) THEN - CALL xDCOPY( N, X, 1, V, 1 ) - EST = TEMP - END IF -* - 150 CONTINUE - KASE = 0 - RETURN -* -* End of myDLACON -* - END - - SUBROUTINE myDLACPY( UPLO, M, N, A, LDA, B, LDB ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER LDA, LDB, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* DLACPY copies all or part of a two-dimensional matrix A to another -* matrix B. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies the part of the matrix A to be copied to B. -* = 'U': Upper triangular part -* = 'L': Lower triangular part -* Otherwise: All of the matrix A -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The m by n matrix A. If UPLO = 'U', only the upper triangle -* or trapezoid is accessed; if UPLO = 'L', only the lower -* triangle or trapezoid is accessed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* B (output) DOUBLE PRECISION array, dimension (LDB,N) -* On exit, B = A in the locations specified by UPLO. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,M). -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I, J -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC MIN -* .. -* .. Executable Statements .. -* - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 20 J = 1, N - DO 10 I = 1, MIN( J, M ) - B( I, J ) = A( I, J ) - 10 CONTINUE - 20 CONTINUE - ELSE IF( myLSAME( UPLO, 'L' ) ) THEN - DO 40 J = 1, N - DO 30 I = J, M - B( I, J ) = A( I, J ) - 30 CONTINUE - 40 CONTINUE - ELSE - DO 60 J = 1, N - DO 50 I = 1, M - B( I, J ) = A( I, J ) - 50 CONTINUE - 60 CONTINUE - END IF - RETURN -* -* End of DLACPY -* - END - - DOUBLE PRECISION FUNCTION myDLAMCH( CMACH ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER CMACH -* .. -* -* Purpose -* ======= -* -* myDLAMCH determines double precision machine parameters. -* -* Arguments -* ========= -* -* CMACH (input) CHARACTER*1 -* Specifies the value to be returned by myDLAMCH: -* = 'E' or 'e', myDLAMCH := eps -* = 'S' or 's , myDLAMCH := sfmin -* = 'B' or 'b', myDLAMCH := base -* = 'P' or 'p', myDLAMCH := eps*base -* = 'N' or 'n', myDLAMCH := t -* = 'R' or 'r', myDLAMCH := rnd -* = 'M' or 'm', myDLAMCH := emin -* = 'U' or 'u', myDLAMCH := rmin -* = 'L' or 'l', myDLAMCH := emax -* = 'O' or 'o', myDLAMCH := rmax -* -* where -* -* eps = relative machine precision -* sfmin = safe minimum, such that 1/sfmin does not overflow -* base = base of the machine -* prec = eps*base -* t = number of (base) digits in the mantissa -* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise -* emin = minimum exponent before (gradual) underflow -* rmin = underflow threshold - base**(emin-1) -* emax = largest exponent before overflow -* rmax = overflow threshold - (base**emax)*(1-eps) -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL FIRST, LRND - INTEGER BETA, IMAX, IMIN, IT - DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, - $ RND, SFMIN, SMALL, T -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. External Subroutines .. - EXTERNAL myDLAMC2 -* .. -* .. Save statement .. - SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, - $ EMAX, RMAX, PREC -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - CALL myDLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) - BASE = BETA - T = IT - IF( LRND ) THEN - RND = ONE - EPS = ( BASE**( 1-IT ) ) / 2 - ELSE - RND = ZERO - EPS = BASE**( 1-IT ) - END IF - PREC = EPS*BASE - EMIN = IMIN - EMAX = IMAX - SFMIN = RMIN - SMALL = ONE / RMAX - IF( SMALL.GE.SFMIN ) THEN -* -* Use SMALL plus a bit, to avoid the possibility of rounding -* causing overflow when computing 1/sfmin. -* - SFMIN = SMALL*( ONE+EPS ) - END IF - END IF -* - IF( myLSAME( CMACH, 'E' ) ) THEN - RMACH = EPS - ELSE IF( myLSAME( CMACH, 'S' ) ) THEN - RMACH = SFMIN - ELSE IF( myLSAME( CMACH, 'B' ) ) THEN - RMACH = BASE - ELSE IF( myLSAME( CMACH, 'P' ) ) THEN - RMACH = PREC - ELSE IF( myLSAME( CMACH, 'N' ) ) THEN - RMACH = T - ELSE IF( myLSAME( CMACH, 'R' ) ) THEN - RMACH = RND - ELSE IF( myLSAME( CMACH, 'M' ) ) THEN - RMACH = EMIN - ELSE IF( myLSAME( CMACH, 'U' ) ) THEN - RMACH = RMIN - ELSE IF( myLSAME( CMACH, 'L' ) ) THEN - RMACH = EMAX - ELSE IF( myLSAME( CMACH, 'O' ) ) THEN - RMACH = RMAX - END IF -* - myDLAMCH = RMACH - RETURN -* -* End of myDLAMCH -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC1( BETA, T, RND, IEEE1 ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL IEEE1, RND - INTEGER BETA, T -* .. -* -* Purpose -* ======= -* -* myDLAMC1 determines the machine parameters given by BETA, T, RND, and -* IEEE1. -* -* Arguments -* ========= -* -* BETA (output) INTEGER -* The base of the machine. -* -* T (output) INTEGER -* The number of ( BETA ) digits in the mantissa. -* -* RND (output) LOGICAL -* Specifies whether proper rounding ( RND = .TRUE. ) or -* chopping ( RND = .FALSE. ) occurs in addition. This may not -* be a reliable guide to the way in which the machine performs -* its arithmetic. -* -* IEEE1 (output) LOGICAL -* Specifies whether rounding appears to be done in the IEEE -* 'round to nearest' style. -* -* Further Details -* =============== -* -* The routine is based on the routine ENVRON by Malcolm and -* incorporates suggestions by Gentleman and Marovich. See -* -* Malcolm M. A. (1972) Algorithms to reveal properties of -* floating-point arithmetic. Comms. of the ACM, 15, 949-951. -* -* Gentleman W. M. and Marovich S. B. (1974) More on algorithms -* that reveal properties of floating point arithmetic units. -* Comms. of the ACM, 17, 276-277. -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL FIRST, LIEEE1, LRND - INTEGER LBETA, LT - DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Save statement .. - SAVE FIRST, LIEEE1, LBETA, LRND, LT -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - ONE = 1 -* -* LBETA, LIEEE1, LT and LRND are the local values of BETA, -* IEEE1, T and RND. -* -* Throughout this routine we use the function myDLAMC3 to ensure -* that relevant values are stored and not held in registers, or -* are not affected by optimizers. -* -* Compute a = 2.0**m with the smallest positive integer m such -* that -* -* fl( a + 1.0 ) = a. -* - A = 1 - C = 1 -* -*+ WHILE( C.EQ.ONE )LOOP - 10 CONTINUE - IF( C.EQ.ONE ) THEN - A = 2*A - C = myDLAMC3( A, ONE ) - C = myDLAMC3( C, -A ) - GO TO 10 - END IF -*+ END WHILE -* -* Now compute b = 2.0**m with the smallest positive integer m -* such that -* -* fl( a + b ) .gt. a. -* - B = 1 - C = myDLAMC3( A, B ) -* -*+ WHILE( C.EQ.A )LOOP - 20 CONTINUE - IF( C.EQ.A ) THEN - B = 2*B - C = myDLAMC3( A, B ) - GO TO 20 - END IF -*+ END WHILE -* -* Now compute the base. a and c are neighbouring floating point -* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so -* their difference is beta. Adding 0.25 to c is to ensure that it -* is truncated to beta and not ( beta - 1 ). -* - QTR = ONE / 4 - SAVEC = C - C = myDLAMC3( C, -A ) - LBETA = C + QTR -* -* Now determine whether rounding or chopping occurs, by adding a -* bit less than beta/2 and a bit more than beta/2 to a. -* - B = LBETA - F = myDLAMC3( B / 2, -B / 100 ) - C = myDLAMC3( F, A ) - IF( C.EQ.A ) THEN - LRND = .TRUE. - ELSE - LRND = .FALSE. - END IF - F = myDLAMC3( B / 2, B / 100 ) - C = myDLAMC3( F, A ) - IF( ( LRND ) .AND. ( C.EQ.A ) ) - $ LRND = .FALSE. -* -* Try and decide whether rounding is done in the IEEE 'round to -* nearest' style. B/2 is half a unit in the last place of the two -* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit -* zero, and SAVEC is odd. Thus adding B/2 to A should not change -* A, but adding B/2 to SAVEC should change SAVEC. -* - T1 = myDLAMC3( B / 2, A ) - T2 = myDLAMC3( B / 2, SAVEC ) - LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND -* -* Now find the mantissa, t. It should be the integer part of -* log to the base beta of a, however it is safer to determine t -* by powering. So we find t as the smallest positive integer for -* which -* -* fl( beta**t + 1.0 ) = 1.0. -* - LT = 0 - A = 1 - C = 1 -* -*+ WHILE( C.EQ.ONE )LOOP - 30 CONTINUE - IF( C.EQ.ONE ) THEN - LT = LT + 1 - A = A*LBETA - C = myDLAMC3( A, ONE ) - C = myDLAMC3( C, -A ) - GO TO 30 - END IF -*+ END WHILE -* - END IF -* - BETA = LBETA - T = LT - RND = LRND - IEEE1 = LIEEE1 - RETURN -* -* End of myDLAMC1 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL RND - INTEGER BETA, EMAX, EMIN, T - DOUBLE PRECISION EPS, RMAX, RMIN -* .. -* -* Purpose -* ======= -* -* myDLAMC2 determines the machine parameters specified in its argument -* list. -* -* Arguments -* ========= -* -* BETA (output) INTEGER -* The base of the machine. -* -* T (output) INTEGER -* The number of ( BETA ) digits in the mantissa. -* -* RND (output) LOGICAL -* Specifies whether proper rounding ( RND = .TRUE. ) or -* chopping ( RND = .FALSE. ) occurs in addition. This may not -* be a reliable guide to the way in which the machine performs -* its arithmetic. -* -* EPS (output) DOUBLE PRECISION -* The smallest positive number such that -* -* fl( 1.0 - EPS ) .LT. 1.0, -* -* where fl denotes the computed value. -* -* EMIN (output) INTEGER -* The minimum exponent before (gradual) underflow occurs. -* -* RMIN (output) DOUBLE PRECISION -* The smallest normalized number for the machine, given by -* BASE**( EMIN - 1 ), where BASE is the floating point value -* of BETA. -* -* EMAX (output) INTEGER -* The maximum exponent before overflow occurs. -* -* RMAX (output) DOUBLE PRECISION -* The largest positive number for the machine, given by -* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point -* value of BETA. -* -* Further Details -* =============== -* -* The computation of EPS is based on a routine PARANOIA by -* W. Kahan of the University of California at Berkeley. -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND - INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, - $ NGNMIN, NGPMIN - DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, - $ SIXTH, SMALL, THIRD, TWO, ZERO -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. External Subroutines .. - EXTERNAL myDLAMC1, myDLAMC4, myDLAMC5 -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Save statement .. - SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, - $ LRMIN, LT -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / , IWARN / .FALSE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - ZERO = 0 - ONE = 1 - TWO = 2 -* -* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of -* BETA, T, RND, EPS, EMIN and RMIN. -* -* Throughout this routine we use the function myDLAMC3 to ensure -* that relevant values are stored and not held in registers, or -* are not affected by optimizers. -* -* myDLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. -* - CALL myDLAMC1( LBETA, LT, LRND, LIEEE1 ) -* -* Start to find EPS. -* - B = LBETA - A = B**( -LT ) - LEPS = A -* -* Try some tricks to see whether or not this is the correct EPS. -* - B = TWO / 3 - HALF = ONE / 2 - SIXTH = myDLAMC3( B, -HALF ) - THIRD = myDLAMC3( SIXTH, SIXTH ) - B = myDLAMC3( THIRD, -HALF ) - B = myDLAMC3( B, SIXTH ) - B = ABS( B ) - IF( B.LT.LEPS ) - $ B = LEPS -* - LEPS = 1 -* -*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP - 10 CONTINUE - IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN - LEPS = B - C = myDLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) - C = myDLAMC3( HALF, -C ) - B = myDLAMC3( HALF, C ) - C = myDLAMC3( HALF, -B ) - B = myDLAMC3( HALF, C ) - GO TO 10 - END IF -*+ END WHILE -* - IF( A.LT.LEPS ) - $ LEPS = A -* -* Computation of EPS complete. -* -* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). -* Keep dividing A by BETA until (gradual) underflow occurs. This -* is detected when we cannot recover the previous A. -* - RBASE = ONE / LBETA - SMALL = ONE - DO 20 I = 1, 3 - SMALL = myDLAMC3( SMALL*RBASE, ZERO ) - 20 CONTINUE - A = myDLAMC3( ONE, SMALL ) - CALL myDLAMC4( NGPMIN, ONE, LBETA ) - CALL myDLAMC4( NGNMIN, -ONE, LBETA ) - CALL myDLAMC4( GPMIN, A, LBETA ) - CALL myDLAMC4( GNMIN, -A, LBETA ) - IEEE = .FALSE. -* - IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN - IF( NGPMIN.EQ.GPMIN ) THEN - LEMIN = NGPMIN -* ( Non twos-complement machines, no gradual underflow; -* e.g., VAX ) - ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN - LEMIN = NGPMIN - 1 + LT - IEEE = .TRUE. -* ( Non twos-complement machines, with gradual underflow; -* e.g., IEEE standard followers ) - ELSE - LEMIN = MIN( NGPMIN, GPMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN - IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN - LEMIN = MAX( NGPMIN, NGNMIN ) -* ( Twos-complement machines, no gradual underflow; -* e.g., CYBER 205 ) - ELSE - LEMIN = MIN( NGPMIN, NGNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. - $ ( GPMIN.EQ.GNMIN ) ) THEN - IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN - LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT -* ( Twos-complement machines with gradual underflow; -* no known machine ) - ELSE - LEMIN = MIN( NGPMIN, NGNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE - LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -*** -* Comment out this if block if EMIN is ok - IF( IWARN ) THEN - FIRST = .TRUE. - WRITE( 6, FMT = 9999 )LEMIN - END IF -*** -* -* Assume IEEE arithmetic if we found denormalised numbers above, -* or if arithmetic seems to round in the IEEE style, determined -* in routine myDLAMC1. A true IEEE machine should have both things -* true; however, faulty machines may have one or the other. -* - IEEE = IEEE .OR. LIEEE1 -* -* Compute RMIN by successive division by BETA. We could compute -* RMIN as BASE**( EMIN - 1 ), but some machines underflow during -* this computation. -* - LRMIN = 1 - DO 30 I = 1, 1 - LEMIN - LRMIN = myDLAMC3( LRMIN*RBASE, ZERO ) - 30 CONTINUE -* -* Finally, call myDLAMC5 to compute EMAX and RMAX. -* - CALL myDLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) - END IF -* - BETA = LBETA - T = LT - RND = LRND - EPS = LEPS - EMIN = LEMIN - RMIN = LRMIN - EMAX = LEMAX - RMAX = LRMAX -* - RETURN -* - 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', - $ ' EMIN = ', I8, / - $ ' If, after inspection, the value EMIN looks', - $ ' acceptable please comment out ', - $ / ' the IF block as marked within the code of routine', - $ ' myDLAMC2,', / ' otherwise supply EMIN explicitly.', / ) -* -* End of myDLAMC2 -* - END -* -************************************************************************ -* - DOUBLE PRECISION FUNCTION myDLAMC3( A, B ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - DOUBLE PRECISION A, B -* .. -* -* Purpose -* ======= -* -* myDLAMC3 is intended to force A and B to be stored prior to doing -* the addition of A and B , for use in situations where optimizers -* might hold one of these in a register. -* -* Arguments -* ========= -* -* A, B (input) DOUBLE PRECISION -* The values A and B. -* -* ===================================================================== -* -* .. Executable Statements .. -* - myDLAMC3 = A + B -* - RETURN -* -* End of myDLAMC3 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC4( EMIN, START, BASE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - INTEGER BASE, EMIN - DOUBLE PRECISION START -* .. -* -* Purpose -* ======= -* -* myDLAMC4 is a service routine for myDLAMC2. -* -* Arguments -* ========= -* -* EMIN (output) EMIN -* The minimum exponent before (gradual) underflow, computed by -* setting A = START and dividing by BASE until the previous A -* can not be recovered. -* -* START (input) DOUBLE PRECISION -* The starting point for determining EMIN. -* -* BASE (input) INTEGER -* The base of the machine. -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I - DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Executable Statements .. -* - A = START - ONE = 1 - RBASE = ONE / BASE - ZERO = 0 - EMIN = 1 - B1 = myDLAMC3( A*RBASE, ZERO ) - C1 = A - C2 = A - D1 = A - D2 = A -*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. -* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP - 10 CONTINUE - IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. - $ ( D2.EQ.A ) ) THEN - EMIN = EMIN - 1 - A = B1 - B1 = myDLAMC3( A / BASE, ZERO ) - C1 = myDLAMC3( B1*BASE, ZERO ) - D1 = ZERO - DO 20 I = 1, BASE - D1 = D1 + B1 - 20 CONTINUE - B2 = myDLAMC3( A*RBASE, ZERO ) - C2 = myDLAMC3( B2 / RBASE, ZERO ) - D2 = ZERO - DO 30 I = 1, BASE - D2 = D2 + B2 - 30 CONTINUE - GO TO 10 - END IF -*+ END WHILE -* - RETURN -* -* End of myDLAMC4 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL IEEE - INTEGER BETA, EMAX, EMIN, P - DOUBLE PRECISION RMAX -* .. -* -* Purpose -* ======= -* -* myDLAMC5 attempts to compute RMAX, the largest machine floating-point -* number, without overflow. It assumes that EMAX + abs(EMIN) sum -* approximately to a power of 2. It will fail on machines where this -* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, -* EMAX = 28718). It will also fail if the value supplied for EMIN is -* too large (i.e. too close to zero), probably with overflow. -* -* Arguments -* ========= -* -* BETA (input) INTEGER -* The base of floating-point arithmetic. -* -* P (input) INTEGER -* The number of base BETA digits in the mantissa of a -* floating-point value. -* -* EMIN (input) INTEGER -* The minimum exponent before (gradual) underflow. -* -* IEEE (input) LOGICAL -* A logical flag specifying whether or not the arithmetic -* system is thought to comply with the IEEE standard. -* -* EMAX (output) INTEGER -* The largest exponent before overflow -* -* RMAX (output) DOUBLE PRECISION -* The largest machine floating-point number. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) -* .. -* .. Local Scalars .. - INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP - DOUBLE PRECISION OLDY, RECBAS, Y, Z -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Intrinsic Functions .. - INTRINSIC MOD -* .. -* .. Executable Statements .. -* -* First compute LEXP and UEXP, two powers of 2 that bound -* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum -* approximately to the bound that is closest to abs(EMIN). -* (EMAX is the exponent of the required number RMAX). -* - LEXP = 1 - EXBITS = 1 - 10 CONTINUE - TRY = LEXP*2 - IF( TRY.LE.( -EMIN ) ) THEN - LEXP = TRY - EXBITS = EXBITS + 1 - GO TO 10 - END IF - IF( LEXP.EQ.-EMIN ) THEN - UEXP = LEXP - ELSE - UEXP = TRY - EXBITS = EXBITS + 1 - END IF -* -* Now -LEXP is less than or equal to EMIN, and -UEXP is greater -* than or equal to EMIN. EXBITS is the number of bits needed to -* store the exponent. -* - IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN - EXPSUM = 2*LEXP - ELSE - EXPSUM = 2*UEXP - END IF -* -* EXPSUM is the exponent range, approximately equal to -* EMAX - EMIN + 1 . -* - EMAX = EXPSUM + EMIN - 1 - NBITS = 1 + EXBITS + P -* -* NBITS is the total number of bits needed to store a -* floating-point number. -* - IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN -* -* Either there are an odd number of bits used to store a -* floating-point number, which is unlikely, or some bits are -* not used in the representation of numbers, which is possible, -* (e.g. Cray machines) or the mantissa has an implicit bit, -* (e.g. IEEE machines, Dec Vax machines), which is perhaps the -* most likely. We have to assume the last alternative. -* If this is true, then we need to reduce EMAX by one because -* there must be some way of representing zero in an implicit-bit -* system. On machines like Cray, we are reducing EMAX by one -* unnecessarily. -* - EMAX = EMAX - 1 - END IF -* - IF( IEEE ) THEN -* -* Assume we are on an IEEE machine which reserves one exponent -* for infinity and NaN. -* - EMAX = EMAX - 1 - END IF -* -* Now create RMAX, the largest machine number, which should -* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . -* -* First compute 1.0 - BETA**(-P), being careful that the -* result is less than 1.0 . -* - RECBAS = ONE / BETA - Z = BETA - ONE - Y = ZERO - DO 20 I = 1, P - Z = Z*RECBAS - IF( Y.LT.ONE ) - $ OLDY = Y - Y = myDLAMC3( Y, Z ) - 20 CONTINUE - IF( Y.GE.ONE ) - $ Y = OLDY -* -* Now multiply by BETA**EMAX to get RMAX. -* - DO 30 I = 1, EMAX - Y = myDLAMC3( Y*BETA, ZERO ) - 30 CONTINUE -* - RMAX = Y - RETURN -* -* End of myDLAMC5 -* - END - - DOUBLE PRECISION FUNCTION myDLANGE( NORM, M, N, A, LDA, WORK ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER NORM - INTEGER LDA, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DLANGE returns the value of the one norm, or the Frobenius norm, or -* the infinity norm, or the element of largest absolute value of a -* real matrix A. -* -* Description -* =========== -* -* DLANGE returns the value -* -* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' -* ( -* ( norm1(A), NORM = '1', 'O' or 'o' -* ( -* ( normI(A), NORM = 'I' or 'i' -* ( -* ( normF(A), NORM = 'F', 'f', 'E' or 'e' -* -* where norm1 denotes the one norm of a matrix (maximum column sum), -* normI denotes the infinity norm of a matrix (maximum row sum) and -* normF denotes the Frobenius norm of a matrix (square root of sum of -* squares). Note that max(abs(A(i,j))) is not a matrix norm. -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies the value to be returned in DLANGE as described -* above. -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. When M = 0, -* DLANGE is set to zero. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. When N = 0, -* DLANGE is set to zero. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The m by n matrix A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), -* where LWORK >= M when NORM = 'I'; otherwise, WORK is not -* referenced. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION SCALE, SUM, VALUE -* .. -* .. External Subroutines .. - EXTERNAL myDLASSQ -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* - IF( MIN( M, N ).EQ.0 ) THEN - VALUE = ZERO - ELSE IF( myLSAME( NORM, 'M' ) ) THEN -* -* Find max(abs(A(i,j))). -* - VALUE = ZERO - DO 20 J = 1, N - DO 10 I = 1, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 10 CONTINUE - 20 CONTINUE - ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN -* -* Find norm1(A). -* - VALUE = ZERO - DO 40 J = 1, N - SUM = ZERO - DO 30 I = 1, M - SUM = SUM + ABS( A( I, J ) ) - 30 CONTINUE - VALUE = MAX( VALUE, SUM ) - 40 CONTINUE - ELSE IF( myLSAME( NORM, 'I' ) ) THEN -* -* Find normI(A). -* - DO 50 I = 1, M - WORK( I ) = ZERO - 50 CONTINUE - DO 70 J = 1, N - DO 60 I = 1, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 60 CONTINUE - 70 CONTINUE - VALUE = ZERO - DO 80 I = 1, M - VALUE = MAX( VALUE, WORK( I ) ) - 80 CONTINUE - ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN -* -* Find normF(A). -* - SCALE = ZERO - SUM = ONE - DO 90 J = 1, N - CALL myDLASSQ( M, A( 1, J ), 1, SCALE, SUM ) - 90 CONTINUE - VALUE = SCALE*SQRT( SUM ) - END IF -* - myDLANGE = VALUE - RETURN -* -* End of DLANGE -* - END - - DOUBLE PRECISION FUNCTION myDLANTR(NORM, UPLO, DIAG, M, N, A, LDA, - $ WORK ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER DIAG, NORM, UPLO - INTEGER LDA, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DLANTR returns the value of the one norm, or the Frobenius norm, or -* the infinity norm, or the element of largest absolute value of a -* trapezoidal or triangular matrix A. -* -* Description -* =========== -* -* DLANTR returns the value -* -* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' -* ( -* ( norm1(A), NORM = '1', 'O' or 'o' -* ( -* ( normI(A), NORM = 'I' or 'i' -* ( -* ( normF(A), NORM = 'F', 'f', 'E' or 'e' -* -* where norm1 denotes the one norm of a matrix (maximum column sum), -* normI denotes the infinity norm of a matrix (maximum row sum) and -* normF denotes the Frobenius norm of a matrix (square root of sum of -* squares). Note that max(abs(A(i,j))) is not a matrix norm. -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies the value to be returned in DLANTR as described -* above. -* -* UPLO (input) CHARACTER*1 -* Specifies whether the matrix A is upper or lower trapezoidal. -* = 'U': Upper trapezoidal -* = 'L': Lower trapezoidal -* Note that A is triangular instead of trapezoidal if M = N. -* -* DIAG (input) CHARACTER*1 -* Specifies whether or not the matrix A has unit diagonal. -* = 'N': Non-unit diagonal -* = 'U': Unit diagonal -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0, and if -* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0, and if -* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The trapezoidal matrix A (A is triangular if M = N). -* If UPLO = 'U', the leading m by n upper trapezoidal part of -* the array A contains the upper trapezoidal matrix, and the -* strictly lower triangular part of A is not referenced. -* If UPLO = 'L', the leading m by n lower trapezoidal part of -* the array A contains the lower trapezoidal matrix, and the -* strictly upper triangular part of A is not referenced. Note -* that when DIAG = 'U', the diagonal elements of A are not -* referenced and are assumed to be one. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), -* where LWORK >= M when NORM = 'I'; otherwise, WORK is not -* referenced. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL UDIAG - INTEGER I, J - DOUBLE PRECISION SCALE, SUM, VALUE -* .. -* .. External Subroutines .. - EXTERNAL myDLASSQ -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* - IF( MIN( M, N ).EQ.0 ) THEN - VALUE = ZERO - ELSE IF( myLSAME( NORM, 'M' ) ) THEN -* -* Find max(abs(A(i,j))). -* - IF( myLSAME( DIAG, 'U' ) ) THEN - VALUE = ONE - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 20 J = 1, N - DO 10 I = 1, MIN( M, J-1 ) - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40 J = 1, N - DO 30 I = J + 1, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 30 CONTINUE - 40 CONTINUE - END IF - ELSE - VALUE = ZERO - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 60 J = 1, N - DO 50 I = 1, MIN( M, J ) - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 50 CONTINUE - 60 CONTINUE - ELSE - DO 80 J = 1, N - DO 70 I = J, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 70 CONTINUE - 80 CONTINUE - END IF - END IF - ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN -* -* Find norm1(A). -* - VALUE = ZERO - UDIAG = myLSAME( DIAG, 'U' ) - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 110 J = 1, N - IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN - SUM = ONE - DO 90 I = 1, J - 1 - SUM = SUM + ABS( A( I, J ) ) - 90 CONTINUE - ELSE - SUM = ZERO - DO 100 I = 1, MIN( M, J ) - SUM = SUM + ABS( A( I, J ) ) - 100 CONTINUE - END IF - VALUE = MAX( VALUE, SUM ) - 110 CONTINUE - ELSE - DO 140 J = 1, N - IF( UDIAG ) THEN - SUM = ONE - DO 120 I = J + 1, M - SUM = SUM + ABS( A( I, J ) ) - 120 CONTINUE - ELSE - SUM = ZERO - DO 130 I = J, M - SUM = SUM + ABS( A( I, J ) ) - 130 CONTINUE - END IF - VALUE = MAX( VALUE, SUM ) - 140 CONTINUE - END IF - ELSE IF( myLSAME( NORM, 'I' ) ) THEN -* -* Find normI(A). -* - IF( myLSAME( UPLO, 'U' ) ) THEN - IF( myLSAME( DIAG, 'U' ) ) THEN - DO 150 I = 1, M - WORK( I ) = ONE - 150 CONTINUE - DO 170 J = 1, N - DO 160 I = 1, MIN( M, J-1 ) - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 160 CONTINUE - 170 CONTINUE - ELSE - DO 180 I = 1, M - WORK( I ) = ZERO - 180 CONTINUE - DO 200 J = 1, N - DO 190 I = 1, MIN( M, J ) - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 190 CONTINUE - 200 CONTINUE - END IF - ELSE - IF( myLSAME( DIAG, 'U' ) ) THEN - DO 210 I = 1, N - WORK( I ) = ONE - 210 CONTINUE - DO 220 I = N + 1, M - WORK( I ) = ZERO - 220 CONTINUE - DO 240 J = 1, N - DO 230 I = J + 1, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 230 CONTINUE - 240 CONTINUE - ELSE - DO 250 I = 1, M - WORK( I ) = ZERO - 250 CONTINUE - DO 270 J = 1, N - DO 260 I = J, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 260 CONTINUE - 270 CONTINUE - END IF - END IF - VALUE = ZERO - DO 280 I = 1, M - VALUE = MAX( VALUE, WORK( I ) ) - 280 CONTINUE - ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN -* -* Find normF(A). -* - IF( myLSAME( UPLO, 'U' ) ) THEN - IF( myLSAME( DIAG, 'U' ) ) THEN - SCALE = ONE - SUM = MIN( M, N ) - DO 290 J = 2, N - CALL myDLASSQ(MIN(M, J-1), A(1, J), 1, SCALE, SUM) - 290 CONTINUE - ELSE - SCALE = ZERO - SUM = ONE - DO 300 J = 1, N - CALL myDLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) - 300 CONTINUE - END IF - ELSE - IF( myLSAME( DIAG, 'U' ) ) THEN - SCALE = ONE - SUM = MIN( M, N ) - DO 310 J = 1, N - CALL myDLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, - $ SUM ) - 310 CONTINUE - ELSE - SCALE = ZERO - SUM = ONE - DO 320 J = 1, N - CALL myDLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) - 320 CONTINUE - END IF - END IF - VALUE = SCALE*SQRT( SUM ) - END IF -* - myDLANTR = VALUE - RETURN -* -* End of DLANTR -* - END - - SUBROUTINE myDLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ EQUED ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER EQUED - INTEGER LDA, M, N - DOUBLE PRECISION AMAX, COLCND, ROWCND -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) -* .. -* -* Purpose -* ======= -* -* DLAQGE equilibrates a general M by N matrix A using the row and -* scaling factors in the vectors R and C. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the M by N matrix A. -* On exit, the equilibrated matrix. See EQUED for the form of -* the equilibrated matrix. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* R (input) DOUBLE PRECISION array, dimension (M) -* The row scale factors for A. -* -* C (input) DOUBLE PRECISION array, dimension (N) -* The column scale factors for A. -* -* ROWCND (input) DOUBLE PRECISION -* Ratio of the smallest R(i) to the largest R(i). -* -* COLCND (input) DOUBLE PRECISION -* Ratio of the smallest C(i) to the largest C(i). -* -* AMAX (input) DOUBLE PRECISION -* Absolute value of largest matrix entry. -* -* EQUED (output) CHARACTER*1 -* Specifies the form of equilibration that was done. -* = 'N': No equilibration -* = 'R': Row equilibration, i.e., A has been premultiplied by -* diag(R). -* = 'C': Column equilibration, i.e., A has been postmultiplied -* by diag(C). -* = 'B': Both row and column equilibration, i.e., A has been -* replaced by diag(R) * A * diag(C). -* -* Internal Parameters -* =================== -* -* THRESH is a threshold value used to decide if row or column scaling -* should be done based on the ratio of the row or column scaling -* factors. If ROWCND < THRESH, row scaling is done, and if -* COLCND < THRESH, column scaling is done. -* -* LARGE and SMALL are threshold values used to decide if row scaling -* should be done based on the absolute size of the largest matrix -* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, THRESH - PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION CJ, LARGE, SMALL -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. Executable Statements .. -* -* Quick return if possible -* - IF( M.LE.0 .OR. N.LE.0 ) THEN - EQUED = 'N' - RETURN - END IF -* -* Initialize LARGE and SMALL. -* - SMALL = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) - LARGE = ONE / SMALL -* - IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) - $ THEN -* -* No row scaling -* - IF( COLCND.GE.THRESH ) THEN -* -* No column scaling -* - EQUED = 'N' - ELSE -* -* Column scaling -* - DO 20 J = 1, N - CJ = C( J ) - DO 10 I = 1, M - A( I, J ) = CJ*A( I, J ) - 10 CONTINUE - 20 CONTINUE - EQUED = 'C' - END IF - ELSE IF( COLCND.GE.THRESH ) THEN -* -* Row scaling, no column scaling -* - DO 40 J = 1, N - DO 30 I = 1, M - A( I, J ) = R( I )*A( I, J ) - 30 CONTINUE - 40 CONTINUE - EQUED = 'R' - ELSE -* -* Row and column scaling -* - DO 60 J = 1, N - CJ = C( J ) - DO 50 I = 1, M - A( I, J ) = CJ*R( I )*A( I, J ) - 50 CONTINUE - 60 CONTINUE - EQUED = 'B' - END IF -* - RETURN -* -* End of DLAQGE -* - END - - SUBROUTINE myDLASSQ( N, X, INCX, SCALE, SUMSQ ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - INTEGER INCX, N - DOUBLE PRECISION SCALE, SUMSQ -* .. -* .. Array Arguments .. - DOUBLE PRECISION X( * ) -* .. -* -* Purpose -* ======= -* -* myDLASSQ returns the values scl and smsq such that -* -* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, -* -* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is -* assumed to be non-negative and scl returns the value -* -* scl = max( scale, abs( x( i ) ) ). -* -* scale and sumsq must be supplied in SCALE and SUMSQ and -* scl and smsq are overwritten on SCALE and SUMSQ respectively. -* -* The routine makes only one pass through the vector x. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of elements to be used from the vector X. -* -* X (input) DOUBLE PRECISION array, dimension (N) -* The vector for which a scaled sum of squares is computed. -* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. -* -* INCX (input) INTEGER -* The increment between successive values of the vector X. -* INCX > 0. -* -* SCALE (input/output) DOUBLE PRECISION -* On entry, the value scale in the equation above. -* On exit, SCALE is overwritten with scl , the scaling factor -* for the sum of squares. -* -* SUMSQ (input/output) DOUBLE PRECISION -* On entry, the value sumsq in the equation above. -* On exit, SUMSQ is overwritten with smsq , the basic sum of -* squares from which scl has been factored out. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER IX - DOUBLE PRECISION ABSXI -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS -* .. -* .. Executable Statements .. -* - IF( N.GT.0 ) THEN - DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX - IF( X( IX ).NE.ZERO ) THEN - ABSXI = ABS( X( IX ) ) - IF( SCALE.LT.ABSXI ) THEN - SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 - SCALE = ABSXI - ELSE - SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 - END IF - END IF - 10 CONTINUE - END IF - RETURN -* -* End of myDLASSQ -* - END - SUBROUTINE myDLASWP( N, A, LDA, K1, K2, IPIV, INCX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - INTEGER INCX, K1, K2, LDA, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* myDLASWP performs a series of row interchanges on the matrix A. -* One row interchange is initiated for each of rows K1 through K2 of A. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of columns of the matrix A. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the matrix of column dimension N to which the row -* interchanges will be applied. -* On exit, the permuted matrix. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* -* K1 (input) INTEGER -* The first element of IPIV for which a row interchange will -* be done. -* -* K2 (input) INTEGER -* The last element of IPIV for which a row interchange will -* be done. -* -* IPIV (input) INTEGER array, dimension (M*abs(INCX)) -* The vector of pivot indices. Only the elements in positions -* K1 through K2 of IPIV are accessed. -* IPIV(K) = L implies rows K and L are to be interchanged. -* -* INCX (input) INTEGER -* The increment between successive values of IPIV. If IPIV -* is negative, the pivots are applied in reverse order. -* -* Further Details -* =============== -* -* Modified by -* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 - DOUBLE PRECISION TEMP -* .. -* .. Executable Statements .. -* -* Interchange row I with row IPIV(I) for each of rows K1 through K2. -* - IF( INCX.GT.0 ) THEN - IX0 = K1 - I1 = K1 - I2 = K2 - INC = 1 - ELSE IF( INCX.LT.0 ) THEN - IX0 = 1 + ( 1-K2 )*INCX - I1 = K2 - I2 = K1 - INC = -1 - ELSE - RETURN - END IF -* - N32 = ( N / 32 )*32 - IF( N32.NE.0 ) THEN - DO 30 J = 1, N32, 32 - IX = IX0 - DO 20 I = I1, I2, INC - IP = IPIV( IX ) - IF( IP.NE.I ) THEN - DO 10 K = J, J + 31 - TEMP = A( I, K ) - A( I, K ) = A( IP, K ) - A( IP, K ) = TEMP - 10 CONTINUE - END IF - IX = IX + INCX - 20 CONTINUE - 30 CONTINUE - END IF - IF( N32.NE.N ) THEN - N32 = N32 + 1 - IX = IX0 - DO 50 I = I1, I2, INC - IP = IPIV( IX ) - IF( IP.NE.I ) THEN - DO 40 K = N32, N - TEMP = A( I, K ) - A( I, K ) = A( IP, K ) - A( IP, K ) = TEMP - 40 CONTINUE - END IF - IX = IX + INCX - 50 CONTINUE - END IF -* - RETURN -* -* End of myDLASWP -* - END - - SUBROUTINE myDLATRS( UPLO, TRANS, DIAG, NORMIN,N,A,LDA,X,SCALE, - $ CNORM, INFO ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1992 -* -* .. Scalar Arguments .. - CHARACTER DIAG, NORMIN, TRANS, UPLO - INTEGER INFO, LDA, N - DOUBLE PRECISION SCALE -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDLATRS solves one of the triangular systems -* -* A *x = s*b or A'*x = s*b -* -* with scaling to prevent overflow. Here A is an upper or lower -* triangular matrix, A' denotes the transpose of A, x and b are -* n-element vectors, and s is a scaling factor, usually less than -* or equal to 1, chosen so that the components of x will be less than -* the overflow threshold. If the unscaled problem will not cause -* overflow, the Level 2 BLAS routine myDTRSV is called. If the matrix A -* is singular (A(j,j) = 0 for some j), then s is set to 0 and a -* non-trivial solution to A*x = 0 is returned. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies whether the matrix A is upper or lower triangular. -* = 'U': Upper triangular -* = 'L': Lower triangular -* -* TRANS (input) CHARACTER*1 -* Specifies the operation applied to A. -* = 'N': Solve A * x = s*b (No transpose) -* = 'T': Solve A'* x = s*b (Transpose) -* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) -* -* DIAG (input) CHARACTER*1 -* Specifies whether or not the matrix A is unit triangular. -* = 'N': Non-unit triangular -* = 'U': Unit triangular -* -* NORMIN (input) CHARACTER*1 -* Specifies whether CNORM has been set or not. -* = 'Y': CNORM contains the column norms on entry -* = 'N': CNORM is not set on entry. On exit, the norms will -* be computed and stored in CNORM. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The triangular matrix A. If UPLO = 'U', the leading n by n -* upper triangular part of the array A contains the upper -* triangular matrix, and the strictly lower triangular part of -* A is not referenced. If UPLO = 'L', the leading n by n lower -* triangular part of the array A contains the lower triangular -* matrix, and the strictly upper triangular part of A is not -* referenced. If DIAG = 'U', the diagonal elements of A are -* also not referenced and are assumed to be 1. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max (1,N). -* -* X (input/output) DOUBLE PRECISION array, dimension (N) -* On entry, the right hand side b of the triangular system. -* On exit, X is overwritten by the solution vector x. -* -* SCALE (output) DOUBLE PRECISION -* The scaling factor s for the triangular system -* A * x = s*b or A'* x = s*b. -* If SCALE = 0, the matrix A is singular or badly scaled, and -* the vector x is an exact or approximate solution to A*x = 0. -* -* CNORM (input or output) DOUBLE PRECISION array, dimension (N) -* -* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) -* contains the norm of the off-diagonal part of the j-th column -* of A. If TRANS = 'N', CNORM(j) must be greater than or equal -* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) -* must be greater than or equal to the 1-norm. -* -* If NORMIN = 'N', CNORM is an output argument and CNORM(j) -* returns the 1-norm of the offdiagonal part of the j-th column -* of A. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -k, the k-th argument had an illegal value -* -* Further Details -* ======= ======= -* -* A rough bound on x is computed; if that is less than overflow, myDTRSV -* is called, otherwise, specific code is used which checks for possible -* overflow or divide-by-zero at every operation. -* -* A columnwise scheme is used for solving A*x = b. The basic algorithm -* if A is lower triangular is -* -* x[1:n] := b[1:n] -* for j = 1, ..., n -* x(j) := x(j) / A(j,j) -* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] -* end -* -* Define bounds on the components of x after j iterations of the loop: -* M(j) = bound on x[1:j] -* G(j) = bound on x[j+1:n] -* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. -* -* Then for iteration j+1 we have -* M(j+1) <= G(j) / | A(j+1,j+1) | -* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | -* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) -* -* where CNORM(j+1) is greater than or equal to the infinity-norm of -* column j+1 of A, not counting the diagonal. Hence -* -* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) -* 1<=i<=j -* and -* -* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) -* 1<=i< j -* -* Since |x(j)| <= M(j), we use the Level 2 BLAS routine myDTRSV if the -* reciprocal of the largest M(j), j=1,..,n, is larger than -* max(underflow, 1/overflow). -* -* The bound on x(j) is also used to determine when a step in the -* columnwise method can be performed without fear of overflow. If -* the computed bound is greater than a large constant, x is scaled to -* prevent overflow, but if the bound overflows, x is set to 0, x(j) to -* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. -* -* Similarly, a row-wise scheme is used to solve A'*x = b. The basic -* algorithm for A upper triangular is -* -* for j = 1, ..., n -* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) -* end -* -* We simultaneously compute two bounds -* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j -* M(j) = bound on x(i), 1<=i<=j -* -* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we -* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. -* Then the bound on x(j) is -* -* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | -* -* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) -* 1<=i<=j -* -* and we can safely call myDTRSV if 1/M(n) and 1/G(n) are both greater -* than max(underflow, 1/overflow). -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, HALF, ONE - PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN, NOUNIT, UPPER - INTEGER I, IMAX, J, JFIRST, JINC, JLAST - DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, - $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX -* .. -* .. External Functions .. - LOGICAL myLSAME - INTEGER JDAMAX - DOUBLE PRECISION myDASUM, myDDOT, myDLAMCH - EXTERNAL myLSAME, JDAMAX, myDASUM, myDDOT, myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL xDAXPY, xDSCAL, myDTRSV, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Executable Statements .. -* - INFO = 0 - UPPER = myLSAME( UPLO, 'U' ) - NOTRAN = myLSAME( TRANS, 'N' ) - NOUNIT = myLSAME( DIAG, 'N' ) -* -* Test the input parameters. -* - IF( .NOT.UPPER .AND. .NOT.myLSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( .NOT.NOUNIT .AND. .NOT.myLSAME( DIAG, 'U' ) ) THEN - INFO = -3 - ELSE IF( .NOT.myLSAME( NORMIN, 'Y' ) .AND. .NOT. - $ myLSAME( NORMIN, 'N' ) ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -7 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DLATRS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* -* Determine machine dependent parameters to control overflow. -* - SMLNUM = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) - BIGNUM = ONE / SMLNUM - SCALE = ONE -* - IF( myLSAME( NORMIN, 'N' ) ) THEN -* -* Compute the 1-norm of each column, not including the diagonal. -* - IF( UPPER ) THEN -* -* A is upper triangular. -* - DO 10 J = 1, N - CNORM( J ) = myDASUM( J-1, A( 1, J ), 1 ) - 10 CONTINUE - ELSE -* -* A is lower triangular. -* - DO 20 J = 1, N - 1 - CNORM( J ) = myDASUM( N-J, A( J+1, J ), 1 ) - 20 CONTINUE - CNORM( N ) = ZERO - END IF - END IF -* -* Scale the column norms by TSCAL if the maximum element in CNORM is -* greater than BIGNUM. -* - IMAX = JDAMAX( N, CNORM, 1 ) - TMAX = CNORM( IMAX ) - IF( TMAX.LE.BIGNUM ) THEN - TSCAL = ONE - ELSE - TSCAL = ONE / ( SMLNUM*TMAX ) - CALL xDSCAL( N, TSCAL, CNORM, 1 ) - END IF -* -* Compute a bound on the computed solution vector to see if the -* Level 2 BLAS routine myDTRSV can be used. -* - J = JDAMAX( N, X, 1 ) - XMAX = ABS( X( J ) ) - XBND = XMAX - IF( NOTRAN ) THEN -* -* Compute the growth in A * x = b. -* - IF( UPPER ) THEN - JFIRST = N - JLAST = 1 - JINC = -1 - ELSE - JFIRST = 1 - JLAST = N - JINC = 1 - END IF -* - IF( TSCAL.NE.ONE ) THEN - GROW = ZERO - GO TO 50 - END IF -* - IF( NOUNIT ) THEN -* -* A is non-unit triangular. -* -* Compute GROW = 1/G(j) and XBND = 1/M(j). -* Initially, G(0) = max{x(i), i=1,...,n}. -* - GROW = ONE / MAX( XBND, SMLNUM ) - XBND = GROW - DO 30 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 50 -* -* M(j) = G(j-1) / abs(A(j,j)) -* - TJJ = ABS( A( J, J ) ) - XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) - IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN -* -* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) -* - GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) - ELSE -* -* G(j) could overflow, set GROW to 0. -* - GROW = ZERO - END IF - 30 CONTINUE - GROW = XBND - ELSE -* -* A is unit triangular. -* -* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. -* - GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) - DO 40 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 50 -* -* G(j) = G(j-1)*( 1 + CNORM(j) ) -* - GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) - 40 CONTINUE - END IF - 50 CONTINUE -* - ELSE -* -* Compute the growth in A' * x = b. -* - IF( UPPER ) THEN - JFIRST = 1 - JLAST = N - JINC = 1 - ELSE - JFIRST = N - JLAST = 1 - JINC = -1 - END IF -* - IF( TSCAL.NE.ONE ) THEN - GROW = ZERO - GO TO 80 - END IF -* - IF( NOUNIT ) THEN -* -* A is non-unit triangular. -* -* Compute GROW = 1/G(j) and XBND = 1/M(j). -* Initially, M(0) = max{x(i), i=1,...,n}. -* - GROW = ONE / MAX( XBND, SMLNUM ) - XBND = GROW - DO 60 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 80 -* -* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) -* - XJ = ONE + CNORM( J ) - GROW = MIN( GROW, XBND / XJ ) -* -* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) -* - TJJ = ABS( A( J, J ) ) - IF( XJ.GT.TJJ ) - $ XBND = XBND*( TJJ / XJ ) - 60 CONTINUE - GROW = MIN( GROW, XBND ) - ELSE -* -* A is unit triangular. -* -* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. -* - GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) - DO 70 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 80 -* -* G(j) = ( 1 + CNORM(j) )*G(j-1) -* - XJ = ONE + CNORM( J ) - GROW = GROW / XJ - 70 CONTINUE - END IF - 80 CONTINUE - END IF -* - IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN -* -* Use the Level 2 BLAS solve if the reciprocal of the bound on -* elements of X is not too small. -* - CALL myDTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) - ELSE -* -* Use a Level 1 BLAS solve, scaling intermediate results. -* - IF( XMAX.GT.BIGNUM ) THEN -* -* Scale X so that its components are less than or equal to -* BIGNUM in absolute value. -* - SCALE = BIGNUM / XMAX - CALL xDSCAL( N, SCALE, X, 1 ) - XMAX = BIGNUM - END IF -* - IF( NOTRAN ) THEN -* -* Solve A * x = b -* - DO 110 J = JFIRST, JLAST, JINC -* -* Compute x(j) = b(j) / A(j,j), scaling x if necessary. -* - XJ = ABS( X( J ) ) - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - IF( TSCAL.EQ.ONE ) - $ GO TO 100 - END IF - TJJ = ABS( TJJS ) - IF( TJJ.GT.SMLNUM ) THEN -* -* abs(A(j,j)) > SMLNUM: -* - IF( TJJ.LT.ONE ) THEN - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by 1/b(j). -* - REC = ONE / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF - X( J ) = X( J ) / TJJS - XJ = ABS( X( J ) ) - ELSE IF( TJJ.GT.ZERO ) THEN -* -* 0 < abs(A(j,j)) <= SMLNUM: -* - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM -* to avoid overflow when dividing by A(j,j). -* - REC = ( TJJ*BIGNUM ) / XJ - IF( CNORM( J ).GT.ONE ) THEN -* -* Scale by 1/CNORM(j) to avoid overflow when -* multiplying x(j) times column j. -* - REC = REC / CNORM( J ) - END IF - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - X( J ) = X( J ) / TJJS - XJ = ABS( X( J ) ) - ELSE -* -* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and -* scale = 0, and compute a solution to A*x = 0. -* - DO 90 I = 1, N - X( I ) = ZERO - 90 CONTINUE - X( J ) = ONE - XJ = ONE - SCALE = ZERO - XMAX = ZERO - END IF - 100 CONTINUE -* -* Scale x if necessary to avoid overflow when adding a -* multiple of column j of A. -* - IF( XJ.GT.ONE ) THEN - REC = ONE / XJ - IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN -* -* Scale x by 1/(2*abs(x(j))). -* - REC = REC*HALF - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - END IF - ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN -* -* Scale x by 1/2. -* - CALL xDSCAL( N, HALF, X, 1 ) - SCALE = SCALE*HALF - END IF -* - IF( UPPER ) THEN - IF( J.GT.1 ) THEN -* -* Compute the update -* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) -* - CALL xDAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, - $ 1 ) - I = JDAMAX( J-1, X, 1 ) - XMAX = ABS( X( I ) ) - END IF - ELSE - IF( J.LT.N ) THEN -* -* Compute the update -* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) -* - CALL xDAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, - $ X( J+1 ), 1 ) - I = J + JDAMAX( N-J, X( J+1 ), 1 ) - XMAX = ABS( X( I ) ) - END IF - END IF - 110 CONTINUE -* - ELSE -* -* Solve A' * x = b -* - DO 160 J = JFIRST, JLAST, JINC -* -* Compute x(j) = b(j) - sum A(k,j)*x(k). -* k<>j -* - XJ = ABS( X( J ) ) - USCAL = TSCAL - REC = ONE / MAX( XMAX, ONE ) - IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN -* -* If x(j) could overflow, scale x by 1/(2*XMAX). -* - REC = REC*HALF - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - END IF - TJJ = ABS( TJJS ) - IF( TJJ.GT.ONE ) THEN -* -* Divide by A(j,j) when scaling x if A(j,j) > 1. -* - REC = MIN( ONE, REC*TJJ ) - USCAL = USCAL / TJJS - END IF - IF( REC.LT.ONE ) THEN - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF -* - SUMJ = ZERO - IF( USCAL.EQ.ONE ) THEN -* -* If the scaling needed for A in the dot product is 1, -* call myDDOT to perform the dot product. -* - IF( UPPER ) THEN - SUMJ = myDDOT( J-1, A( 1, J ), 1, X, 1 ) - ELSE IF( J.LT.N ) THEN - SUMJ = myDDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) - END IF - ELSE -* -* Otherwise, use in-line code for the dot product. -* - IF( UPPER ) THEN - DO 120 I = 1, J - 1 - SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) - 120 CONTINUE - ELSE IF( J.LT.N ) THEN - DO 130 I = J + 1, N - SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) - 130 CONTINUE - END IF - END IF -* - IF( USCAL.EQ.TSCAL ) THEN -* -* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) -* was not used to scale the dotproduct. -* - X( J ) = X( J ) - SUMJ - XJ = ABS( X( J ) ) - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - IF( TSCAL.EQ.ONE ) - $ GO TO 150 - END IF -* -* Compute x(j) = x(j) / A(j,j), scaling if necessary. -* - TJJ = ABS( TJJS ) - IF( TJJ.GT.SMLNUM ) THEN -* -* abs(A(j,j)) > SMLNUM: -* - IF( TJJ.LT.ONE ) THEN - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale X by 1/abs(x(j)). -* - REC = ONE / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF - X( J ) = X( J ) / TJJS - ELSE IF( TJJ.GT.ZERO ) THEN -* -* 0 < abs(A(j,j)) <= SMLNUM: -* - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. -* - REC = ( TJJ*BIGNUM ) / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - X( J ) = X( J ) / TJJS - ELSE -* -* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and -* scale = 0, and compute a solution to A'*x = 0. -* - DO 140 I = 1, N - X( I ) = ZERO - 140 CONTINUE - X( J ) = ONE - SCALE = ZERO - XMAX = ZERO - END IF - 150 CONTINUE - ELSE -* -* Compute x(j) := x(j) / A(j,j) - sumj if the dot -* product has already been divided by 1/A(j,j). -* - X( J ) = X( J ) / TJJS - SUMJ - END IF - XMAX = MAX( XMAX, ABS( X( J ) ) ) - 160 CONTINUE - END IF - SCALE = SCALE / TSCAL - END IF -* -* Scale the column norms by 1/TSCAL for return. -* - IF( TSCAL.NE.ONE ) THEN - CALL xDSCAL( N, ONE / TSCAL, CNORM, 1 ) - END IF -* - RETURN -* -* End of myDLATRS -* - END - SUBROUTINE myDRSCL( N, SA, SX, INCX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - INTEGER INCX, N - DOUBLE PRECISION SA -* .. -* .. Array Arguments .. - DOUBLE PRECISION SX( * ) -* .. -* -* Purpose -* ======= -* -* myDRSCL multiplies an n-element real vector x by the real scalar 1/a. -* This is done without overflow or underflow as long as -* the final result x/a does not overflow or underflow. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of components of the vector x. -* -* SA (input) DOUBLE PRECISION -* The scalar a which is used to divide each component of x. -* SA must be >= 0, or the subroutine will divide by zero. -* -* SX (input/output) DOUBLE PRECISION array, dimension -* (1+(N-1)*abs(INCX)) -* The n-element vector x. -* -* INCX (input) INTEGER -* The increment between successive values of the vector SX. -* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL DONE - DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL xDSCAL -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS -* .. -* .. Executable Statements .. -* -* Quick return if possible -* - IF( N.LE.0 ) - $ RETURN -* -* Get machine parameters -* - SMLNUM = myDLAMCH( 'S' ) - BIGNUM = ONE / SMLNUM - - CALL myDLABAD( SMLNUM, BIGNUM ) -* -* Initialize the denominator to SA and the numerator to 1. -* - CDEN = SA - CNUM = ONE -* - 10 CONTINUE - CDEN1 = CDEN*SMLNUM - CNUM1 = CNUM / BIGNUM - IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN -* -* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. -* - MUL = SMLNUM - DONE = .FALSE. - CDEN = CDEN1 - ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN -* -* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. -* - MUL = BIGNUM - DONE = .FALSE. - CNUM = CNUM1 - ELSE -* -* Multiply X by CNUM / CDEN and return. -* - MUL = CNUM / CDEN - DONE = .TRUE. - END IF -* -* Scale the vector X by MUL -* - CALL xDSCAL( N, MUL, SX, INCX ) -* - IF( .NOT.DONE ) - $ GO TO 10 -* - RETURN -* -* End of myDRSCL -* - END - subroutine xDSCAL(n,da,dx,incx) -c -c scales a vector by a constant. -c uses unrolled loops for increment equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision da,dx(*) - integer i,incx,m,mp1,n,nincx -c - if( n.le.0 .or. incx.le.0 )return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - nincx = n*incx - do 10 i = 1,nincx,incx - dx(i) = da*dx(i) - 10 continue - return -c -c code for increment equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,5) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dx(i) = da*dx(i) - 30 continue - if( n .lt. 5 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,5 - dx(i) = da*dx(i) - dx(i + 1) = da*dx(i + 1) - dx(i + 2) = da*dx(i + 2) - dx(i + 3) = da*dx(i + 3) - dx(i + 4) = da*dx(i + 4) - 50 continue - return - end - subroutine myDSWAP (n,dx,incx,dy,incy) -c -c interchanges two vectors. -c uses unrolled loops for increments equal one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),dtemp - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments not equal -c to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dtemp = dx(ix) - dx(ix) = dy(iy) - dy(iy) = dtemp - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,3) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dx(i) - dx(i) = dy(i) - dy(i) = dtemp - 30 continue - if( n .lt. 3 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,3 - dtemp = dx(i) - dx(i) = dy(i) - dy(i) = dtemp - dtemp = dx(i + 1) - dx(i + 1) = dy(i + 1) - dy(i + 1) = dtemp - dtemp = dx(i + 2) - dx(i + 2) = dy(i + 2) - dy(i + 2) = dtemp - 50 continue - return - end - - SUBROUTINE myDTRSM (SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, - $ B, LDB) -* .. Scalar Arguments .. - CHARACTER*1 SIDE, UPLO, TRANSA, DIAG - INTEGER M, N, LDA, LDB - DOUBLE PRECISION ALPHA -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* myDTRSM solves one of the matrix equations -* -* op( A )*X = alpha*B, or X*op( A ) = alpha*B, -* -* where alpha is a scalar, X and B are m by n matrices, A is a unit, or -* non-unit, upper or lower triangular matrix and op( A ) is one of -* -* op( A ) = A or op( A ) = A'. -* -* The matrix X is overwritten on B. -* -* Parameters -* ========== -* -* SIDE - CHARACTER*1. -* On entry, SIDE specifies whether op( A ) appears on the left -* or right of X as follows: -* -* SIDE = 'L' or 'l' op( A )*X = alpha*B. -* -* SIDE = 'R' or 'r' X*op( A ) = alpha*B. -* -* Unchanged on exit. -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix A is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANSA - CHARACTER*1. -* On entry, TRANSA specifies the form of op( A ) to be used in -* the matrix multiplication as follows: -* -* TRANSA = 'N' or 'n' op( A ) = A. -* -* TRANSA = 'T' or 't' op( A ) = A'. -* -* TRANSA = 'C' or 'c' op( A ) = A'. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit triangular -* as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of B. M must be at -* least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of B. N must be -* at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. When alpha is -* zero then A is not referenced and B need not be set before -* entry. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m -* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. -* Before entry with UPLO = 'U' or 'u', the leading k by k -* upper triangular part of the array A must contain the upper -* triangular matrix and the strictly lower triangular part of -* A is not referenced. -* Before entry with UPLO = 'L' or 'l', the leading k by k -* lower triangular part of the array A must contain the lower -* triangular matrix and the strictly upper triangular part of -* A is not referenced. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced either, but are assumed to be unity. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When SIDE = 'L' or 'l' then -* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' -* then LDA must be at least max( 1, n ). -* Unchanged on exit. -* -* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). -* Before entry, the leading m by n part of the array B must -* contain the right-hand side matrix B, and on exit is -* overwritten by the solution matrix X. -* -* LDB - INTEGER. -* On entry, LDB specifies the first dimension of B as declared -* in the calling (sub) program. LDB must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. Local Scalars .. - LOGICAL LSIDE, NOUNIT, UPPER - INTEGER I, INFO, J, K, NROWA - DOUBLE PRECISION TEMP -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - LSIDE = myLSAME( SIDE , 'L' ) - IF( LSIDE )THEN - NROWA = M - ELSE - NROWA = N - END IF - NOUNIT = myLSAME( DIAG , 'N' ) - UPPER = myLSAME( UPLO , 'U' ) -* - INFO = 0 - IF( ( .NOT.LSIDE ).AND. - $ ( .NOT.myLSAME( SIDE , 'R' ) ) )THEN - INFO = 1 - ELSE IF( ( .NOT.UPPER ).AND. - $ ( .NOT.myLSAME( UPLO , 'L' ) ) )THEN - INFO = 2 - ELSE IF( ( .NOT.myLSAME( TRANSA, 'N' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'T' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'C' ) ) )THEN - INFO = 3 - ELSE IF( ( .NOT.myLSAME( DIAG , 'U' ) ).AND. - $ ( .NOT.myLSAME( DIAG , 'N' ) ) )THEN - INFO = 4 - ELSE IF( M .LT.0 )THEN - INFO = 5 - ELSE IF( N .LT.0 )THEN - INFO = 6 - ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN - INFO = 9 - ELSE IF( LDB.LT.MAX( 1, M ) )THEN - INFO = 11 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DTRSM ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( N.EQ.0 ) - $ RETURN -* -* And when alpha.eq.zero. -* - IF( ALPHA.EQ.ZERO )THEN - DO 20, J = 1, N - DO 10, I = 1, M - B( I, J ) = ZERO - 10 CONTINUE - 20 CONTINUE - RETURN - END IF -* -* Start the operations. -* - IF( LSIDE )THEN - IF( myLSAME( TRANSA, 'N' ) )THEN -* -* Form B := alpha*inv( A )*B. -* - IF( UPPER )THEN - DO 60, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 30, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 30 CONTINUE - END IF - DO 50, K = M, 1, -1 - IF( B( K, J ).NE.ZERO )THEN - IF( NOUNIT ) - $ B( K, J ) = B( K, J )/A( K, K ) - DO 40, I = 1, K - 1 - B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) - 40 CONTINUE - END IF - 50 CONTINUE - 60 CONTINUE - ELSE - DO 100, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 70, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 70 CONTINUE - END IF - DO 90 K = 1, M - IF( B( K, J ).NE.ZERO )THEN - IF( NOUNIT ) - $ B( K, J ) = B( K, J )/A( K, K ) - DO 80, I = K + 1, M - B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) - 80 CONTINUE - END IF - 90 CONTINUE - 100 CONTINUE - END IF - ELSE -* -* Form B := alpha*inv( A' )*B. -* - IF( UPPER )THEN - DO 130, J = 1, N - DO 120, I = 1, M - TEMP = ALPHA*B( I, J ) - DO 110, K = 1, I - 1 - TEMP = TEMP - A( K, I )*B( K, J ) - 110 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( I, I ) - B( I, J ) = TEMP - 120 CONTINUE - 130 CONTINUE - ELSE - DO 160, J = 1, N - DO 150, I = M, 1, -1 - TEMP = ALPHA*B( I, J ) - DO 140, K = I + 1, M - TEMP = TEMP - A( K, I )*B( K, J ) - 140 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( I, I ) - B( I, J ) = TEMP - 150 CONTINUE - 160 CONTINUE - END IF - END IF - ELSE - IF( myLSAME( TRANSA, 'N' ) )THEN -* -* Form B := alpha*B*inv( A ). -* - IF( UPPER )THEN - DO 210, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 170, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 170 CONTINUE - END IF - DO 190, K = 1, J - 1 - IF( A( K, J ).NE.ZERO )THEN - DO 180, I = 1, M - B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) - 180 CONTINUE - END IF - 190 CONTINUE - IF( NOUNIT )THEN - TEMP = ONE/A( J, J ) - DO 200, I = 1, M - B( I, J ) = TEMP*B( I, J ) - 200 CONTINUE - END IF - 210 CONTINUE - ELSE - DO 260, J = N, 1, -1 - IF( ALPHA.NE.ONE )THEN - DO 220, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 220 CONTINUE - END IF - DO 240, K = J + 1, N - IF( A( K, J ).NE.ZERO )THEN - DO 230, I = 1, M - B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) - 230 CONTINUE - END IF - 240 CONTINUE - IF( NOUNIT )THEN - TEMP = ONE/A( J, J ) - DO 250, I = 1, M - B( I, J ) = TEMP*B( I, J ) - 250 CONTINUE - END IF - 260 CONTINUE - END IF - ELSE -* -* Form B := alpha*B*inv( A' ). -* - IF( UPPER )THEN - DO 310, K = N, 1, -1 - IF( NOUNIT )THEN - TEMP = ONE/A( K, K ) - DO 270, I = 1, M - B( I, K ) = TEMP*B( I, K ) - 270 CONTINUE - END IF - DO 290, J = 1, K - 1 - IF( A( J, K ).NE.ZERO )THEN - TEMP = A( J, K ) - DO 280, I = 1, M - B( I, J ) = B( I, J ) - TEMP*B( I, K ) - 280 CONTINUE - END IF - 290 CONTINUE - IF( ALPHA.NE.ONE )THEN - DO 300, I = 1, M - B( I, K ) = ALPHA*B( I, K ) - 300 CONTINUE - END IF - 310 CONTINUE - ELSE - DO 360, K = 1, N - IF( NOUNIT )THEN - TEMP = ONE/A( K, K ) - DO 320, I = 1, M - B( I, K ) = TEMP*B( I, K ) - 320 CONTINUE - END IF - DO 340, J = K + 1, N - IF( A( J, K ).NE.ZERO )THEN - TEMP = A( J, K ) - DO 330, I = 1, M - B( I, J ) = B( I, J ) - TEMP*B( I, K ) - 330 CONTINUE - END IF - 340 CONTINUE - IF( ALPHA.NE.ONE )THEN - DO 350, I = 1, M - B( I, K ) = ALPHA*B( I, K ) - 350 CONTINUE - END IF - 360 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of myDTRSM . -* - END - SUBROUTINE myDTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) -* .. Scalar Arguments .. - INTEGER INCX, LDA, N - CHARACTER*1 DIAG, TRANS, UPLO -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDTRSV solves one of the systems of equations -* -* A*x = b, or A'*x = b, -* -* where b and x are n element vectors and A is an n by n unit, or -* non-unit, upper or lower triangular matrix. -* -* No test for singularity or near-singularity is included in this -* routine. Such tests must be performed before calling this routine. -* -* Parameters -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the equations to be solved as -* follows: -* -* TRANS = 'N' or 'n' A*x = b. -* -* TRANS = 'T' or 't' A'*x = b. -* -* TRANS = 'C' or 'c' A'*x = b. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit -* triangular as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry with UPLO = 'U' or 'u', the leading n by n -* upper triangular part of the array A must contain the upper -* triangular matrix and the strictly lower triangular part of -* A is not referenced. -* Before entry with UPLO = 'L' or 'l', the leading n by n -* lower triangular part of the array A must contain the lower -* triangular matrix and the strictly upper triangular part of -* A is not referenced. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced either, but are assumed to be unity. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, n ). -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element right-hand side vector b. On exit, X is overwritten -* with the solution vector x. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, J, JX, KX - LOGICAL NOUNIT -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( .NOT.myLSAME( UPLO , 'U' ).AND. - $ .NOT.myLSAME( UPLO , 'L' ) )THEN - INFO = 1 - ELSE IF( .NOT.myLSAME( TRANS, 'N' ).AND. - $ .NOT.myLSAME( TRANS, 'T' ).AND. - $ .NOT.myLSAME( TRANS, 'C' ) )THEN - INFO = 2 - ELSE IF( .NOT.myLSAME( DIAG , 'U' ).AND. - $ .NOT.myLSAME( DIAG , 'N' ) )THEN - INFO = 3 - ELSE IF( N.LT.0 )THEN - INFO = 4 - ELSE IF( LDA.LT.MAX( 1, N ) )THEN - INFO = 6 - ELSE IF( INCX.EQ.0 )THEN - INFO = 8 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DTRSV ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( N.EQ.0 ) - $ RETURN -* - NOUNIT = myLSAME( DIAG, 'N' ) -* -* Set up the start point in X if the increment is not unity. This -* will be ( N - 1 )*INCX too small for descending loops. -* - IF( INCX.LE.0 )THEN - KX = 1 - ( N - 1 )*INCX - ELSE IF( INCX.NE.1 )THEN - KX = 1 - END IF -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* - IF( myLSAME( TRANS, 'N' ) )THEN -* -* Form x := inv( A )*x. -* - IF( myLSAME( UPLO, 'U' ) )THEN - IF( INCX.EQ.1 )THEN - DO 20, J = N, 1, -1 - IF( X( J ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( J ) = X( J )/A( J, J ) - TEMP = X( J ) - DO 10, I = J - 1, 1, -1 - X( I ) = X( I ) - TEMP*A( I, J ) - 10 CONTINUE - END IF - 20 CONTINUE - ELSE - JX = KX + ( N - 1 )*INCX - DO 40, J = N, 1, -1 - IF( X( JX ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( JX ) = X( JX )/A( J, J ) - TEMP = X( JX ) - IX = JX - DO 30, I = J - 1, 1, -1 - IX = IX - INCX - X( IX ) = X( IX ) - TEMP*A( I, J ) - 30 CONTINUE - END IF - JX = JX - INCX - 40 CONTINUE - END IF - ELSE - IF( INCX.EQ.1 )THEN - DO 60, J = 1, N - IF( X( J ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( J ) = X( J )/A( J, J ) - TEMP = X( J ) - DO 50, I = J + 1, N - X( I ) = X( I ) - TEMP*A( I, J ) - 50 CONTINUE - END IF - 60 CONTINUE - ELSE - JX = KX - DO 80, J = 1, N - IF( X( JX ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( JX ) = X( JX )/A( J, J ) - TEMP = X( JX ) - IX = JX - DO 70, I = J + 1, N - IX = IX + INCX - X( IX ) = X( IX ) - TEMP*A( I, J ) - 70 CONTINUE - END IF - JX = JX + INCX - 80 CONTINUE - END IF - END IF - ELSE -* -* Form x := inv( A' )*x. -* - IF( myLSAME( UPLO, 'U' ) )THEN - IF( INCX.EQ.1 )THEN - DO 100, J = 1, N - TEMP = X( J ) - DO 90, I = 1, J - 1 - TEMP = TEMP - A( I, J )*X( I ) - 90 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( J ) = TEMP - 100 CONTINUE - ELSE - JX = KX - DO 120, J = 1, N - TEMP = X( JX ) - IX = KX - DO 110, I = 1, J - 1 - TEMP = TEMP - A( I, J )*X( IX ) - IX = IX + INCX - 110 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( JX ) = TEMP - JX = JX + INCX - 120 CONTINUE - END IF - ELSE - IF( INCX.EQ.1 )THEN - DO 140, J = N, 1, -1 - TEMP = X( J ) - DO 130, I = N, J + 1, -1 - TEMP = TEMP - A( I, J )*X( I ) - 130 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( J ) = TEMP - 140 CONTINUE - ELSE - KX = KX + ( N - 1 )*INCX - JX = KX - DO 160, J = N, 1, -1 - TEMP = X( JX ) - IX = KX - DO 150, I = N, J + 1, -1 - TEMP = TEMP - A( I, J )*X( IX ) - IX = IX - INCX - 150 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( JX ) = TEMP - JX = JX - INCX - 160 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of myDTRSV . -* - END - - integer function JDAMAX(n,dx,incx) -c -c finds the index of element having max. absolute value. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dmax - integer i,incx,ix,n -c - JDAMAX = 0 - if( n.lt.1 .or. incx.le.0 ) return - JDAMAX = 1 - if(n.eq.1)return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - ix = 1 - dmax = dabs(dx(1)) - ix = ix + incx - do 10 i = 2,n - if(dabs(dx(ix)).le.dmax) go to 5 - JDAMAX = i - dmax = dabs(dx(ix)) - 5 ix = ix + incx - 10 continue - return -c -c code for increment equal to 1 -c - 20 dmax = dabs(dx(1)) - do 30 i = 2,n - if(dabs(dx(i)).le.dmax) go to 30 - JDAMAX = i - dmax = dabs(dx(i)) - 30 continue - return - end - - INTEGER FUNCTION myIEEECK( ISPEC, ZERO, ONE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1998 -* -* .. Scalar Arguments .. - INTEGER ISPEC - REAL ONE, ZERO -* .. -* -* Purpose -* ======= -* -* myIEEECK is called from the ILAENV to verify that Infinity and -* possibly NaN arithmetic is safe (i.e. will not trap). -* -* Arguments -* ========= -* -* ISPEC (input) INTEGER -* Specifies whether to test just for inifinity arithmetic -* or whether to test for infinity and NaN arithmetic. -* = 0: Verify infinity arithmetic only. -* = 1: Verify infinity and NaN arithmetic. -* -* ZERO (input) REAL -* Must contain the value 0.0 -* This is passed to prevent the compiler from optimizing -* away this code. -* -* ONE (input) REAL -* Must contain the value 1.0 -* This is passed to prevent the compiler from optimizing -* away this code. -* -* RETURN VALUE: INTEGER -* = 0: Arithmetic failed to produce the correct answers -* = 1: Arithmetic produced the correct answers -* -* .. Local Scalars .. - REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, - $ NEGZRO, NEWZRO, POSINF -* .. -* .. Executable Statements .. - myIEEECK = 1 -* - POSINF = ONE / ZERO - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = -ONE / ZERO - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGZRO = ONE / ( NEGINF+ONE ) - IF( NEGZRO.NE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = ONE / NEGZRO - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEWZRO = NEGZRO + ZERO - IF( NEWZRO.NE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - POSINF = ONE / NEWZRO - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = NEGINF*POSINF - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - POSINF = POSINF*POSINF - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* -* -* -* -* Return if we were only asked to check infinity arithmetic -* - IF( ISPEC.EQ.0 ) - $ RETURN -* - NAN1 = POSINF + NEGINF -* - NAN2 = POSINF / NEGINF -* - NAN3 = POSINF / POSINF -* - NAN4 = POSINF*ZERO -* - NAN5 = NEGINF*NEGZRO -* - NAN6 = NAN5*0.0 -* - IF( NAN1.EQ.NAN1 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN2.EQ.NAN2 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN3.EQ.NAN3 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN4.EQ.NAN4 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN5.EQ.NAN5 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN6.EQ.NAN6 ) THEN - myIEEECK = 0 - RETURN - END IF -* - RETURN - END - - INTEGER FUNCTION myILAENV( ISPEC, NAME, OPTS, N1, N2, N3, - $ N4 ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - CHARACTER*( * ) NAME, OPTS - INTEGER ISPEC, N1, N2, N3, N4 -* .. -* -* Purpose -* ======= -* -* ILAENV is called from the LAPACK routines to choose problem-dependent -* parameters for the local environment. See ISPEC for a description of -* the parameters. -* -* This version provides a set of parameters which should give good, -* but not optimal, performance on many of the currently available -* computers. Users are encouraged to modify this subroutine to set -* the tuning parameters for their particular machine using the option -* and problem size information in the arguments. -* -* This routine will not function correctly if it is converted to all -* lower case. Converting it to all upper case is allowed. -* -* Arguments -* ========= -* -* ISPEC (input) INTEGER -* Specifies the parameter to be returned as the value of -* ILAENV. -* = 1: the optimal blocksize; if this value is 1, an unblocked -* algorithm will give the best performance. -* = 2: the minimum block size for which the block routine -* should be used; if the usable block size is less than -* this value, an unblocked routine should be used. -* = 3: the crossover point (in a block routine, for N less -* than this value, an unblocked routine should be used) -* = 4: the number of shifts, used in the nonsymmetric -* eigenvalue routines -* = 5: the minimum column dimension for blocking to be used; -* rectangular blocks must have dimension at least k by m, -* where k is given by ILAENV(2,...) and m by ILAENV(5,...) -* = 6: the crossover point for the SVD (when reducing an m by n -* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds -* this value, a QR factorization is used first to reduce -* the matrix to a triangular form.) -* = 7: the number of processors -* = 8: the crossover point for the multishift QR and QZ methods -* for nonsymmetric eigenvalue problems. -* = 9: maximum size of the subproblems at the bottom of the -* computation tree in the divide-and-conquer algorithm -* (used by xGELSD and xGESDD) -* =10: ieee NaN arithmetic can be trusted not to trap -* =11: infinity arithmetic can be trusted not to trap -* -* NAME (input) CHARACTER*(*) -* The name of the calling subroutine, in either upper case or -* lower case. -* -* OPTS (input) CHARACTER*(*) -* The character options to the subroutine NAME, concatenated -* into a single character string. For example, UPLO = 'U', -* TRANS = 'T', and DIAG = 'N' for a triangular routine would -* be specified as OPTS = 'UTN'. -* -* N1 (input) INTEGER -* N2 (input) INTEGER -* N3 (input) INTEGER -* N4 (input) INTEGER -* Problem dimensions for the subroutine NAME; these may not all -* be required. -* -* (ILAENV) (output) INTEGER -* >= 0: the value of the parameter specified by ISPEC -* < 0: if ILAENV = -k, the k-th argument had an illegal value. -* -* Further Details -* =============== -* -* The following conventions have been used when calling ILAENV from the -* LAPACK routines: -* 1) OPTS is a concatenation of all of the character options to -* subroutine NAME, in the same order that they appear in the -* argument list for NAME, even if they are not used in determining -* the value of the parameter specified by ISPEC. -* 2) The problem dimensions N1, N2, N3, N4 are specified in the order -* that they appear in the argument list for NAME. N1 is used -* first, N2 second, and so on, and unused problem dimensions are -* passed a value of -1. -* 3) The parameter value returned by ILAENV is checked for validity in -* the calling subroutine. For example, ILAENV is used to retrieve -* the optimal blocksize for STRTRI as follows: -* -* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) -* IF( NB.LE.1 ) NB = MAX( 1, N ) -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL CNAME, SNAME - CHARACTER*1 C1 - CHARACTER*2 C2, C4 - CHARACTER*3 C3 - CHARACTER*6 SUBNAM - INTEGER I, IC, IZ, NB, NBMIN, NX -* .. -* .. Intrinsic Functions .. - INTRINSIC CHAR, ICHAR, INT, MIN, REAL -* .. -* .. External Functions .. - INTEGER myIEEECK - EXTERNAL myIEEECK -* .. -* .. Executable Statements .. -* - GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, - $ 1100 ) ISPEC -* -* Invalid value for ISPEC -* - myILAENV = -1 - RETURN -* - 100 CONTINUE -* -* Convert NAME to upper case if the first character is lower case. -* - myILAENV = 1 - SUBNAM = NAME - IC = ICHAR( SUBNAM( 1:1 ) ) - IZ = ICHAR( 'Z' ) - IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN -* -* ASCII character set -* - IF( IC.GE.97 .AND. IC.LE.122 ) THEN - SUBNAM( 1:1 ) = CHAR( IC-32 ) - DO 10 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( IC.GE.97 .AND. IC.LE.122 ) - $ SUBNAM( I:I ) = CHAR( IC-32 ) - 10 CONTINUE - END IF -* - ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN -* -* EBCDIC character set -* - IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. - $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. - $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN - SUBNAM( 1:1 ) = CHAR( IC+64 ) - DO 20 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. - $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. - $ ( IC.GE.162 .AND. IC.LE.169 ) ) - $ SUBNAM( I:I ) = CHAR( IC+64 ) - 20 CONTINUE - END IF -* - ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN -* -* Prime machines: ASCII+128 -* - IF( IC.GE.225 .AND. IC.LE.250 ) THEN - SUBNAM( 1:1 ) = CHAR( IC-32 ) - DO 30 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( IC.GE.225 .AND. IC.LE.250 ) - $ SUBNAM( I:I ) = CHAR( IC-32 ) - 30 CONTINUE - END IF - END IF -* - C1 = SUBNAM( 1:1 ) - SNAME = C1.EQ.'S' .OR. C1.EQ.'D' - CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' - IF( .NOT.( CNAME .OR. SNAME ) ) - $ RETURN - C2 = SUBNAM( 2:3 ) - C3 = SUBNAM( 4:6 ) - C4 = C3( 2:3 ) -* - GO TO ( 110, 200, 300 ) ISPEC -* - 110 CONTINUE -* -* ISPEC = 1: block size -* -* In these examples, separate code is provided for setting NB for -* real and complex. We assume that NB will take the same value in -* single or double precision. -* - NB = 1 -* - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'PO' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NB = 32 - ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN - NB = 64 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRF' ) THEN - NB = 64 - ELSE IF( C3.EQ.'TRD' ) THEN - NB = 32 - ELSE IF( C3.EQ.'GST' ) THEN - NB = 64 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - END IF - ELSE IF( C2.EQ.'GB' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - IF( N4.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - ELSE - IF( N4.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - END IF - END IF - ELSE IF( C2.EQ.'PB' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - IF( N2.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - ELSE - IF( N2.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - END IF - END IF - ELSE IF( C2.EQ.'TR' ) THEN - IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'LA' ) THEN - IF( C3.EQ.'UUM' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN - IF( C3.EQ.'EBZ' ) THEN - NB = 1 - END IF - END IF - myILAENV = NB - RETURN -* - 200 CONTINUE -* -* ISPEC = 2: minimum block size -* - NBMIN = 2 - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NBMIN = 8 - ELSE - NBMIN = 8 - END IF - ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NBMIN = 2 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRD' ) THEN - NBMIN = 2 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - END IF - END IF - myILAENV = NBMIN - RETURN -* - 300 CONTINUE -* -* ISPEC = 3: crossover point -* - NX = 0 - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NX = 32 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRD' ) THEN - NX = 32 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NX = 128 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NX = 128 - END IF - END IF - END IF - myILAENV = NX - RETURN -* - 400 CONTINUE -* -* ISPEC = 4: number of shifts (used by xHSEQR) -* - myILAENV = 6 - RETURN -* - 500 CONTINUE -* -* ISPEC = 5: minimum column dimension (not used) -* - myILAENV = 2 - RETURN -* - 600 CONTINUE -* -* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) -* - myILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) - RETURN -* - 700 CONTINUE -* -* ISPEC = 7: number of processors (not used) -* - myILAENV = 1 - RETURN -* - 800 CONTINUE -* -* ISPEC = 8: crossover point for multishift (used by xHSEQR) -* - myILAENV = 50 - RETURN -* - 900 CONTINUE -* -* ISPEC = 9: maximum size of the subproblems at the bottom of the -* computation tree in the divide-and-conquer algorithm -* (used by xGELSD and xGESDD) -* - myILAENV = 25 - RETURN -* - 1000 CONTINUE -* -* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap -* -C myILAENV = 0 - myILAENV = 1 - IF(myILAENV.EQ.1 ) THEN - myILAENV = myIEEECK( 0, 0.0, 1.0 ) - END IF - RETURN -* - 1100 CONTINUE -* -* ISPEC = 11: infinity arithmetic can be trusted not to trap -* -C myILAENV = 0 - myILAENV = 1 - IF(myILAENV.EQ.1 ) THEN - myILAENV = myIEEECK( 1, 0.0, 1.0 ) - END IF - RETURN -* -* End of ILAENV -* - END - - LOGICAL FUNCTION myLSAME( CA, CB ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - CHARACTER CA, CB -* .. -* -* Purpose -* ======= -* -* myLSAME returns .TRUE. if CA is the same letter as CB regardless of -* case. -* -* Arguments -* ========= -* -* CA (input) CHARACTER*1 -* CB (input) CHARACTER*1 -* CA and CB specify the single characters to be compared. -* -* ===================================================================== -* -* .. Intrinsic Functions .. - INTRINSIC ICHAR -* .. -* .. Local Scalars .. - INTEGER INTA, INTB, ZCODE -* .. -* .. Executable Statements .. -* -* Test if the characters are equal -* - myLSAME = CA.EQ.CB - IF( myLSAME ) - $ RETURN -* -* Now test for equivalence if both characters are alphabetic. -* - ZCODE = ICHAR( 'Z' ) -* -* Use 'Z' rather than 'A' so that ASCII can be detected on Prime -* machines, on which ICHAR returns a value with bit 8 set. -* ICHAR('A') on Prime machines returns 193 which is the same as -* ICHAR('A') on an EBCDIC machine. -* - INTA = ICHAR( CA ) - INTB = ICHAR( CB ) -* - IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN -* -* ASCII is assumed - ZCODE is the ASCII code of either lower or -* upper case 'Z'. -* - IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 - IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 -* - ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN -* -* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or -* upper case 'Z'. -* - IF( INTA.GE.129 .AND. INTA.LE.137 .OR. - $ INTA.GE.145 .AND. INTA.LE.153 .OR. - $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 - IF( INTB.GE.129 .AND. INTB.LE.137 .OR. - $ INTB.GE.145 .AND. INTB.LE.153 .OR. - $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 -* - ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN -* -* ASCII is assumed, on Prime machines - ZCODE is the ASCII code -* plus 128 of either lower or upper case 'Z'. -* - IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 - IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 - END IF - myLSAME = INTA.EQ.INTB -* -* RETURN -* -* End of myLSAME -* - END - SUBROUTINE myXERBLA( SRNAME, INFO ) -* -* -- LAPACK auxiliary routine (preliminary version) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER*6 SRNAME - INTEGER INFO -* .. -* -* Purpose -* ======= -* -* myXERBLA is an error handler for the LAPACK routines. -* It is called by an LAPACK routine if an input parameter has an -* invalid value. A message is printed and execution stops. -* -* Installers may consider modifying the STOP statement in order to -* call system-specific exception-handling facilities. -* -* Arguments -* ========= -* -* SRNAME (input) CHARACTER*6 -* The name of the routine which called myXERBLA. -* -* INFO (input) INTEGER -* The position of the invalid parameter in the parameter list -* of the calling routine. -* -* - WRITE( *, FMT = 9999 )SRNAME, INFO -* - STOP -* - 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', - $ 'an illegal value' ) -* -* End of myXERBLA -* - END + double precision function myDASUM(n,dx,incx) +c +c takes the sum of the absolute values. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dtemp + integer i,incx,m,mp1,n,nincx +c + myDASUM = 0.0d0 + dtemp = 0.0d0 + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dtemp = dtemp + dabs(dx(i)) + 10 continue + myDASUM = dtemp + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,6) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dabs(dx(i)) + 30 continue + if( n .lt. 6 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,6 + dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) + * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) + 50 continue + 60 myDASUM = dtemp + return + end + subroutine xDAXPY(n,da,dx,incx,dy,incy) +c +c constant times a vector plus a vector. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),da + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if (da .eq. 0.0d0) return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dy(iy) + da*dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,4) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dy(i) + da*dx(i) + 30 continue + if( n .lt. 4 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,4 + dy(i) = dy(i) + da*dx(i) + dy(i + 1) = dy(i + 1) + da*dx(i + 1) + dy(i + 2) = dy(i + 2) + da*dx(i + 2) + dy(i + 3) = dy(i + 3) + da*dx(i + 3) + 50 continue + return + end + subroutine xDCOPY(n,dx,incx,dy,incy) +c +c copies a vector, x, to a vector, y. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*) + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,7) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dx(i) + 30 continue + if( n .lt. 7 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,7 + dy(i) = dx(i) + dy(i + 1) = dx(i + 1) + dy(i + 2) = dx(i + 2) + dy(i + 3) = dx(i + 3) + dy(i + 4) = dx(i + 4) + dy(i + 5) = dx(i + 5) + dy(i + 6) = dx(i + 6) + 50 continue + return + end + double precision function myDDOT(n,dx,incx,dy,incy) +c +c forms the dot product of two vectors. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + myDDOT = 0.0d0 + dtemp = 0.0d0 + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dtemp + dx(ix)*dy(iy) + ix = ix + incx + iy = iy + incy + 10 continue + myDDOT = dtemp + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dx(i)*dy(i) + 30 continue + if( n .lt. 5 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + + * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) + 50 continue + 60 myDDOT = dtemp + return + end + + SUBROUTINE myDGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER INFO, LDA, N + DOUBLE PRECISION ANORM, RCOND +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DGECON estimates the reciprocal of the condition number of a general +* real matrix A, in either the 1-norm or the infinity-norm, using +* the LU factorization computed by DGETRF. +* +* An estimate is obtained for norm(inv(A)), and the reciprocal of the +* condition number is computed as +* RCOND = 1 / ( norm(A) * norm(inv(A)) ). +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies whether the 1-norm condition number or the +* infinity-norm condition number is required: +* = '1' or 'O': 1-norm; +* = 'I': Infinity-norm. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* ANORM (input) DOUBLE PRECISION +* If NORM = '1' or 'O', the 1-norm of the original matrix A. +* If NORM = 'I', the infinity-norm of the original matrix A. +* +* RCOND (output) DOUBLE PRECISION +* The reciprocal of the condition number of the matrix A, +* computed as RCOND = 1/(norm(A) * norm(inv(A))). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL ONENRM + CHARACTER NORMIN + INTEGER IX, KASE, KASE1 + DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU +* .. +* .. External Functions .. + LOGICAL myLSAME + INTEGER JDAMAX + DOUBLE PRECISION myDLAMCH + EXTERNAL myLSAME, JDAMAX, myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL myDLACON, myDLATRS, myDRSCL, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + ONENRM = NORM.EQ.'1' .OR. myLSAME( NORM, 'O' ) + IF( .NOT.ONENRM .AND. .NOT.myLSAME( NORM, 'I' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + ELSE IF( ANORM.LT.ZERO ) THEN + INFO = -5 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGECON', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + RCOND = ZERO + IF( N.EQ.0 ) THEN + RCOND = ONE + RETURN + ELSE IF( ANORM.EQ.ZERO ) THEN + RETURN + END IF +* + SMLNUM = myDLAMCH( 'Safe minimum' ) +* +* Estimate the norm of inv(A). +* + AINVNM = ZERO + NORMIN = 'N' + IF( ONENRM ) THEN + KASE1 = 1 + ELSE + KASE1 = 2 + END IF + KASE = 0 + 10 CONTINUE + CALL myDLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.KASE1 ) THEN +* +* Multiply by inv(L). +* + CALL myDLATRS( 'Lower', 'No transpose', 'Unit', NORMIN,N,A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) +* +* Multiply by inv(U). +* + CALL myDLATRS( 'Upper', 'No transpose', 'Non-unit',NORMIN,N, + $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) + ELSE +* +* Multiply by inv(U'). +* + CALL myDLATRS( 'Upper', 'Transpose', 'Non-unit',NORMIN,N,A, + $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) +* +* Multiply by inv(L'). +* + CALL myDLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) + END IF +* +* Divide X by 1/(SL*SU) if doing so will not cause overflow. +* + SCALE = SL*SU + NORMIN = 'Y' + IF( SCALE.NE.ONE ) THEN + IX = JDAMAX( N, WORK, 1 ) + IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) + $ GO TO 20 + CALL myDRSCL( N, SCALE, WORK, 1 ) + END IF + GO TO 10 + END IF +* +* Compute the estimate of the reciprocal condition number. +* + IF( AINVNM.NE.ZERO ) + $ RCOND = ( ONE / AINVNM ) / ANORM +* + 20 CONTINUE + RETURN +* +* End of DGECON +* + END + SUBROUTINE myDGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DGEEQU computes row and column scalings intended to equilibrate an +* M-by-N matrix A and reduce its condition number. R returns the row +* scale factors and C the column scale factors, chosen to try to make +* the largest element in each row and column of the matrix B with +* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. +* +* R(i) and C(j) are restricted to be between SMLNUM = smallest safe +* number and BIGNUM = largest safe number. Use of these scaling +* factors is not guaranteed to reduce the condition number of A but +* works well in practice. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The M-by-N matrix whose equilibration factors are +* to be computed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* R (output) DOUBLE PRECISION array, dimension (M) +* If INFO = 0 or INFO > M, R contains the row scale factors +* for A. +* +* C (output) DOUBLE PRECISION array, dimension (N) +* If INFO = 0, C contains the column scale factors for A. +* +* ROWCND (output) DOUBLE PRECISION +* If INFO = 0 or INFO > M, ROWCND contains the ratio of the +* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and +* AMAX is neither too large nor too small, it is not worth +* scaling by R. +* +* COLCND (output) DOUBLE PRECISION +* If INFO = 0, COLCND contains the ratio of the smallest +* C(i) to the largest C(i). If COLCND >= 0.1, it is not +* worth scaling by C. +* +* AMAX (output) DOUBLE PRECISION +* Absolute value of largest matrix element. If AMAX is very +* close to overflow or very close to underflow, the matrix +* should be scaled. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, and i is +* <= M: the i-th row of A is exactly zero +* > M: the (i-M)-th column of A is exactly zero +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGEEQU', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + ROWCND = ONE + COLCND = ONE + AMAX = ZERO + RETURN + END IF +* +* Get machine constants. +* + SMLNUM = myDLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM +* +* Compute row scale factors. +* + DO 10 I = 1, M + R( I ) = ZERO + 10 CONTINUE +* +* Find the maximum element in each row. +* + DO 30 J = 1, N + DO 20 I = 1, M + R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) + 20 CONTINUE + 30 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 40 I = 1, M + RCMAX = MAX( RCMAX, R( I ) ) + RCMIN = MIN( RCMIN, R( I ) ) + 40 CONTINUE + AMAX = RCMAX +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 50 I = 1, M + IF( R( I ).EQ.ZERO ) THEN + INFO = I + RETURN + END IF + 50 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 60 I = 1, M + R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) + 60 CONTINUE +* +* Compute ROWCND = min(R(I)) / max(R(I)) +* + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* +* Compute column scale factors +* + DO 70 J = 1, N + C( J ) = ZERO + 70 CONTINUE +* +* Find the maximum element in each column, +* assuming the row scaling computed above. +* + DO 90 J = 1, N + DO 80 I = 1, M + C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) + 80 CONTINUE + 90 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 100 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 100 CONTINUE +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 110 J = 1, N + IF( C( J ).EQ.ZERO ) THEN + INFO = M + J + RETURN + END IF + 110 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 120 J = 1, N + C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) + 120 CONTINUE +* +* Compute COLCND = min(C(J)) / max(C(J)) +* + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* + RETURN +* +* End of DGEEQU +* + END + SUBROUTINE myDGEMM (TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB, + $ BETA,C,LDC) +* .. Scalar Arguments .. + CHARACTER*1 TRANSA, TRANSB + INTEGER M, N, K, LDA, LDB, LDC + DOUBLE PRECISION ALPHA, BETA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) +* .. +* +* Purpose +* ======= +* +* myDGEMM performs one of the matrix-matrix operations +* +* C := alpha*op( A )*op( B ) + beta*C, +* +* where op( X ) is one of +* +* op( X ) = X or op( X ) = X', +* +* alpha and beta are scalars, and A, B and C are matrices, with op( A ) +* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. +* +* Parameters +* ========== +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n', op( A ) = A. +* +* TRANSA = 'T' or 't', op( A ) = A'. +* +* TRANSA = 'C' or 'c', op( A ) = A'. +* +* Unchanged on exit. +* +* TRANSB - CHARACTER*1. +* On entry, TRANSB specifies the form of op( B ) to be used in +* the matrix multiplication as follows: +* +* TRANSB = 'N' or 'n', op( B ) = B. +* +* TRANSB = 'T' or 't', op( B ) = B'. +* +* TRANSB = 'C' or 'c', op( B ) = B'. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix +* op( A ) and of the matrix C. M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix +* op( B ) and the number of columns of the matrix C. N must be +* at least zero. +* Unchanged on exit. +* +* K - INTEGER. +* On entry, K specifies the number of columns of the matrix +* op( A ) and the number of rows of the matrix op( B ). K must +* be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is +* k when TRANSA = 'N' or 'n', and is m otherwise. +* Before entry with TRANSA = 'N' or 'n', the leading m by k +* part of the array A must contain the matrix A, otherwise +* the leading k by m part of the array A must contain the +* matrix A. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When TRANSA = 'N' or 'n' then +* LDA must be at least max( 1, m ), otherwise LDA must be at +* least max( 1, k ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is +* n when TRANSB = 'N' or 'n', and is k otherwise. +* Before entry with TRANSB = 'N' or 'n', the leading k by n +* part of the array B must contain the matrix B, otherwise +* the leading n by k part of the array B must contain the +* matrix B. +* Unchanged on exit. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. When TRANSB = 'N' or 'n' then +* LDB must be at least max( 1, k ), otherwise LDB must be at +* least max( 1, n ). +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then C need not be set on input. +* Unchanged on exit. +* +* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). +* Before entry, the leading m by n part of the array C must +* contain the matrix C, except when beta is zero, in which +* case C need not be set on entry. +* On exit, the array C is overwritten by the m by n matrix +* ( alpha*op( A )*op( B ) + beta*C ). +* +* LDC - INTEGER. +* On entry, LDC specifies the first dimension of C as declared +* in the calling (sub) program. LDC must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL NOTA, NOTB + INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Set NOTA and NOTB as true if A and B respectively are not +* transposed and set NROWA, NCOLA and NROWB as the number of rows +* and columns of A and the number of rows of B respectively. +* + NOTA = myLSAME( TRANSA, 'N' ) + NOTB = myLSAME( TRANSB, 'N' ) + IF( NOTA )THEN + NROWA = M + NCOLA = K + ELSE + NROWA = K + NCOLA = M + END IF + IF( NOTB )THEN + NROWB = K + ELSE + NROWB = N + END IF +* +* Test the input parameters. +* + INFO = 0 + IF( ( .NOT.NOTA ).AND. + $ ( .NOT.myLSAME( TRANSA, 'C' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'T' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.NOTB ).AND. + $ ( .NOT.myLSAME( TRANSB, 'C' ) ).AND. + $ ( .NOT.myLSAME( TRANSB, 'T' ) ) )THEN + INFO = 2 + ELSE IF( M .LT.0 )THEN + INFO = 3 + ELSE IF( N .LT.0 )THEN + INFO = 4 + ELSE IF( K .LT.0 )THEN + INFO = 5 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 8 + ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN + INFO = 10 + ELSE IF( LDC.LT.MAX( 1, M ) )THEN + INFO = 13 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGEMM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* And if alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + IF( BETA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + C( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40, J = 1, N + DO 30, I = 1, M + C( I, J ) = BETA*C( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + RETURN + END IF +* +* Start the operations. +* + IF( NOTB )THEN + IF( NOTA )THEN +* +* Form C := alpha*A*B + beta*C. +* + DO 90, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 50, I = 1, M + C( I, J ) = ZERO + 50 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 60, I = 1, M + C( I, J ) = BETA*C( I, J ) + 60 CONTINUE + END IF + DO 80, L = 1, K + IF( B( L, J ).NE.ZERO )THEN + TEMP = ALPHA*B( L, J ) + DO 70, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 70 CONTINUE + END IF + 80 CONTINUE + 90 CONTINUE + ELSE +* +* Form C := alpha*A'*B + beta*C +* + DO 120, J = 1, N + DO 110, I = 1, M + TEMP = ZERO + DO 100, L = 1, K + TEMP = TEMP + A( L, I )*B( L, J ) + 100 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 110 CONTINUE + 120 CONTINUE + END IF + ELSE + IF( NOTA )THEN +* +* Form C := alpha*A*B' + beta*C +* + DO 170, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 130, I = 1, M + C( I, J ) = ZERO + 130 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 140, I = 1, M + C( I, J ) = BETA*C( I, J ) + 140 CONTINUE + END IF + DO 160, L = 1, K + IF( B( J, L ).NE.ZERO )THEN + TEMP = ALPHA*B( J, L ) + DO 150, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 150 CONTINUE + END IF + 160 CONTINUE + 170 CONTINUE + ELSE +* +* Form C := alpha*A'*B' + beta*C +* + DO 200, J = 1, N + DO 190, I = 1, M + TEMP = ZERO + DO 180, L = 1, K + TEMP = TEMP + A( L, I )*B( J, L ) + 180 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 190 CONTINUE + 200 CONTINUE + END IF + END IF +* + RETURN +* +* End of myDGEMM . +* + END + SUBROUTINE myDGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX, + $ BETA,Y,INCY) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA, BETA + INTEGER INCX, INCY, LDA, M, N + CHARACTER*1 TRANS +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGEMV performs one of the matrix-vector operations +* +* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, +* +* where alpha and beta are scalars, x and y are vectors and A is an +* m by n matrix. +* +* Parameters +* ========== +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the operation to be performed as +* follows: +* +* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. +* +* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. +* +* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. +* Before entry, the incremented array X must contain the +* vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then Y need not be set on input. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. +* Before entry with BETA non-zero, the incremented array Y +* must contain the vector y. On exit, Y is overwritten by the +* updated vector y. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.myLSAME( TRANS, 'N' ).AND. + $ .NOT.myLSAME( TRANS, 'T' ).AND. + $ .NOT.myLSAME( TRANS, 'C' ) )THEN + INFO = 1 + ELSE IF( M.LT.0 )THEN + INFO = 2 + ELSE IF( N.LT.0 )THEN + INFO = 3 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + ELSE IF( INCY.EQ.0 )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGEMV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* Set LENX and LENY, the lengths of the vectors x and y, and set +* up the start points in X and Y. +* + IF( myLSAME( TRANS, 'N' ) )THEN + LENX = N + LENY = M + ELSE + LENX = M + LENY = N + END IF + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( LENX - 1 )*INCX + END IF + IF( INCY.GT.0 )THEN + KY = 1 + ELSE + KY = 1 - ( LENY - 1 )*INCY + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* +* First form y := beta*y. +* + IF( BETA.NE.ONE )THEN + IF( INCY.EQ.1 )THEN + IF( BETA.EQ.ZERO )THEN + DO 10, I = 1, LENY + Y( I ) = ZERO + 10 CONTINUE + ELSE + DO 20, I = 1, LENY + Y( I ) = BETA*Y( I ) + 20 CONTINUE + END IF + ELSE + IY = KY + IF( BETA.EQ.ZERO )THEN + DO 30, I = 1, LENY + Y( IY ) = ZERO + IY = IY + INCY + 30 CONTINUE + ELSE + DO 40, I = 1, LENY + Y( IY ) = BETA*Y( IY ) + IY = IY + INCY + 40 CONTINUE + END IF + END IF + END IF + IF( ALPHA.EQ.ZERO ) + $ RETURN + IF( myLSAME( TRANS, 'N' ) )THEN +* +* Form y := alpha*A*x + y. +* + JX = KX + IF( INCY.EQ.1 )THEN + DO 60, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + DO 50, I = 1, M + Y( I ) = Y( I ) + TEMP*A( I, J ) + 50 CONTINUE + END IF + JX = JX + INCX + 60 CONTINUE + ELSE + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + IY = KY + DO 70, I = 1, M + Y( IY ) = Y( IY ) + TEMP*A( I, J ) + IY = IY + INCY + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + ELSE +* +* Form y := alpha*A'*x + y. +* + JY = KY + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = ZERO + DO 90, I = 1, M + TEMP = TEMP + A( I, J )*X( I ) + 90 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 100 CONTINUE + ELSE + DO 120, J = 1, N + TEMP = ZERO + IX = KX + DO 110, I = 1, M + TEMP = TEMP + A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 120 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMV . +* + END + SUBROUTINE myDGER( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA + INTEGER INCX, INCY, LDA, M, N +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGER performs the rank 1 operation +* +* A := alpha*x*y' + A, +* +* where alpha is a scalar, x is an m element vector, y is an n element +* vector and A is an m by n matrix. +* +* Parameters +* ========== +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( m - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the m +* element vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCY ) ). +* Before entry, the incremented array Y must contain the n +* element vector y. +* Unchanged on exit. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. On exit, A is +* overwritten by the updated matrix. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JY, KX +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( M.LT.0 )THEN + INFO = 1 + ELSE IF( N.LT.0 )THEN + INFO = 2 + ELSE IF( INCX.EQ.0 )THEN + INFO = 5 + ELSE IF( INCY.EQ.0 )THEN + INFO = 7 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 9 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGER ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) + $ RETURN +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( INCY.GT.0 )THEN + JY = 1 + ELSE + JY = 1 - ( N - 1 )*INCY + END IF + IF( INCX.EQ.1 )THEN + DO 20, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + DO 10, I = 1, M + A( I, J ) = A( I, J ) + X( I )*TEMP + 10 CONTINUE + END IF + JY = JY + INCY + 20 CONTINUE + ELSE + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( M - 1 )*INCX + END IF + DO 40, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + IX = KX + DO 30, I = 1, M + A( I, J ) = A( I, J ) + X( IX )*TEMP + IX = IX + INCX + 30 CONTINUE + END IF + JY = JY + INCY + 40 CONTINUE + END IF +* + RETURN +* +* End of DGER . +* + END + SUBROUTINE myDGERFS(TRANS,N,NRHS,A,LDA,AF,LDAF,IPIV,B,LDB, + $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGERFS improves the computed solution to a system of linear +* equations and provides error bounds and backward error estimates for +* the solution. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The original N-by-N matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) +* The right hand side matrix B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* On entry, the solution matrix X, as computed by DGETRS. +* On exit, the improved solution matrix X. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* Internal Parameters +* =================== +* +* ITMAX is the maximum number of steps of iterative refinement. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) + DOUBLE PRECISION TWO + PARAMETER ( TWO = 2.0D+0 ) + DOUBLE PRECISION THREE + PARAMETER ( THREE = 3.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN + CHARACTER TRANST + INTEGER COUNT, I, J, K, KASE, NZ + DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK +* .. +* .. External Subroutines .. + EXTERNAL xDAXPY, xDCOPY, myDGEMV, myDGETRS, myDLACON, + $ myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. External Functions .. + LOGICAL myLSAME + DOUBLE PRECISION myDLAMCH + EXTERNAL myLSAME, myDLAMCH +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = myLSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -7 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -10 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -12 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'myDGERFS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN + DO 10 J = 1, NRHS + FERR( J ) = ZERO + BERR( J ) = ZERO + 10 CONTINUE + RETURN + END IF +* + IF( NOTRAN ) THEN + TRANST = 'T' + ELSE + TRANST = 'N' + END IF +* +* NZ = maximum number of nonzero elements in each row of A, plus 1 +* + NZ = N + 1 + EPS = myDLAMCH( 'Epsilon' ) + SAFMIN = myDLAMCH( 'Safe minimum' ) + SAFE1 = NZ*SAFMIN + SAFE2 = SAFE1 / EPS +* +* Do for each right hand side +* + DO 140 J = 1, NRHS +* + COUNT = 1 + LSTRES = THREE + 20 CONTINUE +* +* Loop until stopping criterion is satisfied. +* +* Compute residual R = B - op(A) * X, +* where op(A) = A, A**T, or A**H, depending on TRANS. +* + CALL xDCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) + CALL myDGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, + $ WORK( N+1 ), 1 ) +* +* Compute componentwise relative backward error from formula +* +* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) +* +* where abs(Z) is the componentwise absolute value of the matrix +* or vector Z. If the i-th component of the denominator is less +* than SAFE2, then SAFE1 is added to the i-th components of the +* numerator and denominator before dividing. +* + DO 30 I = 1, N + WORK( I ) = ABS( B( I, J ) ) + 30 CONTINUE +* +* Compute abs(op(A))*abs(X) + abs(B). +* + IF( NOTRAN ) THEN + DO 50 K = 1, N + XK = ABS( X( K, J ) ) + DO 40 I = 1, N + WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK + 40 CONTINUE + 50 CONTINUE + ELSE + DO 70 K = 1, N + S = ZERO + DO 60 I = 1, N + S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) + 60 CONTINUE + WORK( K ) = WORK( K ) + S + 70 CONTINUE + END IF + S = ZERO + DO 80 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) + ELSE + S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / + $ ( WORK( I )+SAFE1 ) ) + END IF + 80 CONTINUE + BERR( J ) = S +* +* Test stopping criterion. Continue iterating if +* 1) The residual BERR(J) is larger than machine epsilon, and +* 2) BERR(J) decreased by at least a factor of 2 during the +* last iteration, and +* 3) At most ITMAX iterations tried. +* + IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. + $ COUNT.LE.ITMAX ) THEN +* +* Update solution and try again. +* + CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + CALL xDAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) + LSTRES = BERR( J ) + COUNT = COUNT + 1 + GO TO 20 + END IF +* +* Bound error from formula +* +* norm(X - XTRUE) / norm(X) .le. FERR = +* norm( abs(inv(op(A)))* +* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) +* +* where +* norm(Z) is the magnitude of the largest component of Z +* inv(op(A)) is the inverse of op(A) +* abs(Z) is the componentwise absolute value of the matrix or +* vector Z +* NZ is the maximum number of nonzeros in any row of A, plus 1 +* EPS is machine epsilon +* +* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) +* is incremented by SAFE1 if the i-th component of +* abs(op(A))*abs(X) + abs(B) is less than SAFE2. +* +* Use myDLACON to estimate the infinity-norm of the matrix +* inv(op(A)) * diag(W), +* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) +* + DO 90 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + ELSE + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 + END IF + 90 CONTINUE +* + KASE = 0 + 100 CONTINUE + CALL myDLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), + $ KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.1 ) THEN +* +* Multiply by diag(W)*inv(op(A)**T). +* + CALL myDGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + DO 110 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 110 CONTINUE + ELSE +* +* Multiply by inv(op(A))*diag(W). +* + DO 120 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 120 CONTINUE + CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + END IF + GO TO 100 + END IF +* +* Normalize error. +* + LSTRES = ZERO + DO 130 I = 1, N + LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) + 130 CONTINUE + IF( LSTRES.NE.ZERO ) + $ FERR( J ) = FERR( J ) / LSTRES +* + 140 CONTINUE +* + RETURN +* +* End of DGERFS +* + END + SUBROUTINE myDGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, + $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, + $ WORK, IWORK, INFO ) +* +* -- LAPACK driver routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER EQUED, FACT, TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS + DOUBLE PRECISION RCOND +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), C( * ), FERR( * ), R( * ), + $ WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGESVX uses the LU factorization to compute the solution to a real +* system of linear equations +* A * X = B, +* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. +* +* Error bounds on the solution and a condition estimate are also +* provided. +* +* Description +* =========== +* +* The following steps are performed: +* +* 1. If FACT = 'E', real scaling factors are computed to equilibrate +* the system: +* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B +* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B +* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B +* Whether or not the system will be equilibrated depends on the +* scaling of the matrix A, but if equilibration is used, A is +* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') +* or diag(C)*B (if TRANS = 'T' or 'C'). +* +* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the +* matrix A (after equilibration if FACT = 'E') as +* A = P * L * U, +* where P is a permutation matrix, L is a unit lower triangular +* matrix, and U is upper triangular. +* +* 3. If some U(i,i)=0, so that U is exactly singular, then the routine +* returns with INFO = i. Otherwise, the factored form of A is used +* to estimate the condition number of the matrix A. If the +* reciprocal of the condition number is less than machine precision, +* INFO = N+1 is returned as a warning, but the routine still goes on +* to solve for X and compute error bounds as described below. +* +* 4. The system of equations is solved for X using the factored form +* of A. +* +* 5. Iterative refinement is applied to improve the computed solution +* matrix and calculate error bounds and backward error estimates +* for it. +* +* 6. If equilibration was used, the matrix X is premultiplied by +* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so +* that it solves the original system before equilibration. +* +* Arguments +* ========= +* +* FACT (input) CHARACTER*1 +* Specifies whether or not the factored form of the matrix A is +* supplied on entry, and if not, whether the matrix A should be +* equilibrated before it is factored. +* = 'F': On entry, AF and IPIV contain the factored form of A. +* If EQUED is not 'N', the matrix A has been +* equilibrated with scaling factors given by R and C. +* A, AF, and IPIV are not modified. +* = 'N': The matrix A will be copied to AF and factored. +* = 'E': The matrix A will be equilibrated if necessary, then +* copied to AF and factored. +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Transpose) +* +* N (input) INTEGER +* The number of linear equations, i.e., the order of the +* matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is +* not 'N', then A must have been equilibrated by the scaling +* factors in R and/or C. A is not modified if FACT = 'F' or +* 'N', or if FACT = 'E' and EQUED = 'N' on exit. +* +* On exit, if EQUED .ne. 'N', A is scaled as follows: +* EQUED = 'R': A := diag(R) * A +* EQUED = 'C': A := A * diag(C) +* EQUED = 'B': A := diag(R) * A * diag(C). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) +* If FACT = 'F', then AF is an input argument and on entry +* contains the factors L and U from the factorization +* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then +* AF is the factored form of the equilibrated matrix A. +* +* If FACT = 'N', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the equilibrated matrix A (see the description of A for +* the form of the equilibrated matrix). +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input or output) INTEGER array, dimension (N) +* If FACT = 'F', then IPIV is an input argument and on entry +* contains the pivot indices from the factorization A = P*L*U +* as computed by DGETRF; row i of the matrix was interchanged +* with row IPIV(i). +* +* If FACT = 'N', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the equilibrated matrix A. +* +* EQUED (input or output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration (always true if FACT = 'N'). +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* EQUED is an input argument if FACT = 'F'; otherwise, it is an +* output argument. +* +* R (input or output) DOUBLE PRECISION array, dimension (N) +* The row scale factors for A. If EQUED = 'R' or 'B', A is +* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R +* is not accessed. R is an input argument if FACT = 'F'; +* otherwise, R is an output argument. If FACT = 'F' and +* EQUED = 'R' or 'B', each element of R must be positive. +* +* C (input or output) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. If EQUED = 'C' or 'B', A is +* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C +* is not accessed. C is an input argument if FACT = 'F'; +* otherwise, C is an output argument. If FACT = 'F' and +* EQUED = 'C' or 'B', each element of C must be positive. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the N-by-NRHS right hand side matrix B. +* On exit, +* if EQUED = 'N', B is not modified; +* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by +* diag(R)*B; +* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is +* overwritten by diag(C)*B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X +* to the original system of equations. Note that A and B are +* modified on exit if EQUED .ne. 'N', and the solution to the +* equilibrated system is inv(diag(C))*X if TRANS = 'N' and +* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' +* and EQUED = 'R' or 'B'. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* RCOND (output) DOUBLE PRECISION +* The estimate of the reciprocal condition number of the matrix +* A after equilibration (if done). If RCOND is less than the +* machine precision (in particular, if RCOND = 0), the matrix +* is singular to working precision. This condition is +* indicated by a return code of INFO > 0. +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) +* On exit, WORK(1) contains the reciprocal pivot growth +* factor norm(A)/norm(U). The "max absolute element" norm is +* used. If WORK(1) is much less than 1, then the stability +* of the LU factorization of the (equilibrated) matrix A +* could be poor. This also means that the solution X, condition +* estimator RCOND, and forward error bound FERR could be +* unreliable. If factorization fails with 0 0: if INFO = i, and i is +* <= N: U(i,i) is exactly zero. The factorization has +* been completed, but the factor U is exactly +* singular, so the solution and error bounds +* could not be computed. RCOND = 0 is returned. +* = N+1: U is nonsingular, but RCOND is less than machine +* precision, meaning that the matrix is singular +* to working precision. Nevertheless, the +* solution and error bounds are computed because +* there are a number of situations where the +* computed solution can be more accurate than the +* value of RCOND would suggest. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU + CHARACTER NORM + INTEGER I, INFEQU, J + DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, + $ ROWCND, RPVGRW, SMLNUM +* .. +* .. External Functions .. + LOGICAL myLSAME + DOUBLE PRECISION myDLAMCH, myDLANGE, myDLANTR + EXTERNAL myLSAME, myDLAMCH, myDLANGE, myDLANTR +* .. +* .. External Subroutines .. + EXTERNAL myDGECON, myDGEEQU, myDGERFS, myDGETRF, + $ myDGETRS, myDLACPY, myDLAQGE, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + NOFACT = myLSAME( FACT, 'N' ) + EQUIL = myLSAME( FACT, 'E' ) + NOTRAN = myLSAME( TRANS, 'N' ) + IF( NOFACT .OR. EQUIL ) THEN + EQUED = 'N' + ROWEQU = .FALSE. + COLEQU = .FALSE. + ELSE + ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) + COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) + SMLNUM = myDLAMCH( 'Safe minimum' ) + BIGNUM = ONE / SMLNUM + END IF +* +* Test the input parameters. +* + IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.myLSAME( FACT, 'F' ) ) + $ THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( N.LT.0 ) THEN + INFO = -3 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -4 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -6 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -8 + ELSE IF( myLSAME( FACT, 'F' ) .AND. .NOT. + $ ( ROWEQU .OR. COLEQU .OR. myLSAME( EQUED, 'N' ) ) ) THEN + INFO = -10 + ELSE + IF( ROWEQU ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 10 J = 1, N + RCMIN = MIN( RCMIN, R( J ) ) + RCMAX = MAX( RCMAX, R( J ) ) + 10 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -11 + ELSE IF( N.GT.0 ) THEN + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + ROWCND = ONE + END IF + END IF + IF( COLEQU .AND. INFO.EQ.0 ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 20 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 20 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -12 + ELSE IF( N.GT.0 ) THEN + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + COLCND = ONE + END IF + END IF + IF( INFO.EQ.0 ) THEN + IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -14 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -16 + END IF + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGESVX', -INFO ) + RETURN + END IF +* + IF( EQUIL ) THEN +* +* Compute row and column scalings to equilibrate the matrix A. +* + CALL myDGEEQU(N,N,A,LDA,R,C,ROWCND,COLCND,AMAX,INFEQU) + IF( INFEQU.EQ.0 ) THEN +* +* Equilibrate the matrix. +* + CALL myDLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) + ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) + COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) + END IF + END IF +* +* Scale the right hand side. +* + IF( NOTRAN ) THEN + IF( ROWEQU ) THEN + DO 40 J = 1, NRHS + DO 30 I = 1, N + B( I, J ) = R( I )*B( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE IF( COLEQU ) THEN + DO 60 J = 1, NRHS + DO 50 I = 1, N + B( I, J ) = C( I )*B( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF +* + IF( NOFACT .OR. EQUIL ) THEN +* +* Compute the LU factorization of A. +* + CALL myDLACPY( 'Full', N, N, A, LDA, AF, LDAF ) + CALL myDGETRF( N, N, AF, LDAF, IPIV, INFO ) +* +* Return if INFO is non-zero. +* + IF( INFO.NE.0 ) THEN + IF( INFO.GT.0 ) THEN +* +* Compute the reciprocal pivot growth factor of the +* leading rank-deficient INFO columns of A. +* + RPVGRW = myDLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, + $ WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = myDLANGE( 'M', N, INFO, A, LDA, WORK )/RPVGRW + END IF + WORK( 1 ) = RPVGRW + RCOND = ZERO + END IF + RETURN + END IF + END IF +* +* Compute the norm of the matrix A and the +* reciprocal pivot growth factor RPVGRW. +* + IF( NOTRAN ) THEN + NORM = '1' + ELSE + NORM = 'I' + END IF + ANORM = myDLANGE( NORM, N, N, A, LDA, WORK ) + RPVGRW = myDLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = myDLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW + END IF +* +* Compute the reciprocal of the condition number of A. +* + CALL myDGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO) +* +* Set INFO = N+1 if the matrix is singular to working precision. +* + IF( RCOND.LT.myDLAMCH( 'Epsilon' ) ) + $ INFO = N + 1 +* +* Compute the solution matrix X. +* + CALL myDLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) + CALL myDGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) +* +* Use iterative refinement to improve the computed solution and +* compute error bounds and backward error estimates for it. +* + CALL myDGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, + $ LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* Transform the solution matrix X to a solution of the original +* system. +* + IF( NOTRAN ) THEN + IF( COLEQU ) THEN + DO 80 J = 1, NRHS + DO 70 I = 1, N + X( I, J ) = C( I )*X( I, J ) + 70 CONTINUE + 80 CONTINUE + DO 90 J = 1, NRHS + FERR( J ) = FERR( J ) / COLCND + 90 CONTINUE + END IF + ELSE IF( ROWEQU ) THEN + DO 110 J = 1, NRHS + DO 100 I = 1, N + X( I, J ) = R( I )*X( I, J ) + 100 CONTINUE + 110 CONTINUE + DO 120 J = 1, NRHS + FERR( J ) = FERR( J ) / ROWCND + 120 CONTINUE + END IF +* + WORK( 1 ) = RPVGRW + RETURN +* +* End of DGESVX +* + END + SUBROUTINE myDGETF2( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* myDGETF2 computes an LU factorization of a general m-by-n matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 2 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the m by n matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* > 0: if INFO = k, U(k,k) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER J, JP +* .. +* .. External Functions .. + INTEGER JDAMAX + EXTERNAL JDAMAX +* .. +* .. External Subroutines .. + EXTERNAL myDGER, xDSCAL, myDSWAP, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'myDGETF2', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* + DO 10 J = 1, MIN( M, N ) +* +* Find pivot and test for singularity. +* + JP = J - 1 + JDAMAX( M-J+1, A( J, J ), 1 ) + IPIV( J ) = JP + IF( A( JP, J ).NE.ZERO ) THEN +* +* Apply the interchange to columns 1:N. +* + IF( JP.NE.J ) + $ CALL myDSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) +* +* Compute elements J+1:M of J-th column. +* + IF( J.LT.M ) + $ CALL xDSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) +* + ELSE IF( INFO.EQ.0 ) THEN +* + INFO = J + END IF +* + IF( J.LT.MIN( M, N ) ) THEN +* +* Update trailing submatrix. +* + CALL myDGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1),LDA, + $ A( J+1, J+1 ), LDA ) + END IF + 10 CONTINUE + RETURN +* +* End of myDGETF2 +* + END + SUBROUTINE myDGETRF( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETRF computes an LU factorization of a general M-by-N matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 3 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M-by-N matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, U(i,i) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, IINFO, J, JB, NB +* .. +* .. External Subroutines .. + EXTERNAL myDGEMM, myDGETF2, myDLASWP, myDTRSM, myXERBLA +* .. +* .. External Functions .. + INTEGER myILAENV + EXTERNAL myILAENV +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGETRF', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* +* Determine the block size for this environment. +* + NB = myILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) + IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN +* +* Use unblocked code. +* + CALL myDGETF2( M, N, A, LDA, IPIV, INFO ) + ELSE +* +* Use blocked code. +* + DO 20 J = 1, MIN( M, N ), NB + JB = MIN( MIN( M, N )-J+1, NB ) +* +* Factor diagonal and subdiagonal blocks and test for exact +* singularity. +* + CALL myDGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) +* +* Adjust INFO and the pivot indices. +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO + J - 1 + DO 10 I = J, MIN( M, J+JB-1 ) + IPIV( I ) = J - 1 + IPIV( I ) + 10 CONTINUE +* +* Apply interchanges to columns 1:J-1. +* + CALL myDLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) +* + IF( J+JB.LE.N ) THEN +* +* Apply interchanges to columns J+JB:N. +* + CALL myDLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, + $ IPIV, 1 ) +* +* Compute block row of U. +* + CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit',JB, + $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), + $ LDA ) + IF( J+JB.LE.M ) THEN +* +* Update trailing submatrix. +* + CALL myDGEMM('No transpose', 'No transpose',M-J-JB+1, + $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, + $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), + $ LDA ) + END IF + END IF + 20 CONTINUE + END IF + RETURN +* +* End of DGETRF +* + END + + SUBROUTINE myDGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDB, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DGETRS solves a system of linear equations +* A * X = B or A' * X = B +* with a general N-by-N matrix A using the LU factorization computed +* by DGETRF. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A'* X = B (Transpose) +* = 'C': A'* X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the right hand side matrix B. +* On exit, the solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. External Subroutines .. + EXTERNAL myDLASWP, myDTRSM, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = myLSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGETRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) + $ RETURN +* + IF( NOTRAN ) THEN +* +* Solve A * X = B. +* +* Apply row interchanges to the right hand sides. +* + CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) +* +* Solve L*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve U*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, + $ NRHS, ONE, A, LDA, B, LDB ) + ELSE +* +* Solve A' * X = B. +* +* Solve U'*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit',N,NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve L'*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N,NRHS,ONE, + $ A, LDA, B, LDB ) +* +* Apply row interchanges to the solution vectors. +* + CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) + END IF +* + RETURN +* +* End of DGETRS +* + END + + SUBROUTINE myDLABAD( SMALL, LARGE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION LARGE, SMALL +* .. +* +* Purpose +* ======= +* +* DLABAD takes as input the values computed by myDLAMCH for underflow and +* overflow, and returns the square root of each of these values if the +* log of LARGE is sufficiently large. This subroutine is intended to +* identify machines with a large exponent range, such as the Crays, and +* redefine the underflow and overflow limits to be the square roots of +* the values computed by myDLAMCH. This subroutine is needed because +* myDLAMCH does not compensate for poor arithmetic in the upper half of +* the exponent range, as is found on a Cray. +* +* Arguments +* ========= +* +* SMALL (input/output) DOUBLE PRECISION +* On entry, the underflow threshold as computed by myDLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of SMALL, otherwise unchanged. +* +* LARGE (input/output) DOUBLE PRECISION +* On entry, the overflow threshold as computed by myDLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of LARGE, otherwise unchanged. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC LOG10, SQRT +* .. +* .. Executable Statements .. +* +* If it looks like we're on a Cray, take the square root of +* SMALL and LARGE to avoid overflow and underflow problems. +* + IF( LOG10( LARGE ).GT.2000.D0 ) THEN + SMALL = SQRT( SMALL ) + LARGE = SQRT( LARGE ) + END IF +* + RETURN +* +* End of DLABAD +* + END + SUBROUTINE myDLACON( N, V, X, ISGN, EST, KASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + INTEGER KASE, N + DOUBLE PRECISION EST +* .. +* .. Array Arguments .. + INTEGER ISGN( * ) + DOUBLE PRECISION V( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDLACON estimates the 1-norm of a square, real matrix A. +* Reverse communication is used for evaluating matrix-vector products. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The order of the matrix. N >= 1. +* +* V (workspace) DOUBLE PRECISION array, dimension (N) +* On the final return, V = A*W, where EST = norm(V)/norm(W) +* (W is not returned). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On an intermediate return, X should be overwritten by +* A * X, if KASE=1, +* A' * X, if KASE=2, +* and myDLACON must be re-called with all the other parameters +* unchanged. +* +* ISGN (workspace) INTEGER array, dimension (N) +* +* EST (output) DOUBLE PRECISION +* An estimate (a lower bound) for norm(A). +* +* KASE (input/output) INTEGER +* On the initial call to myDLACON, KASE should be 0. +* On an intermediate return, KASE will be 1 or 2, indicating +* whether X should be overwritten by A * X or A' * X. +* On the final return from myDLACON, KASE will again be 0. +* +* Further Details +* ======= ======= +* +* Contributed by Nick Higham, University of Manchester. +* Originally named SONEST, dated March 16, 1988. +* +* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of +* a real or complex matrix, with applications to condition estimation", +* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO, ONE, TWO + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, ITER, J, JLAST, JUMP + DOUBLE PRECISION ALTSGN, ESTOLD, TEMP +* .. +* .. External Functions .. + INTEGER JDAMAX + DOUBLE PRECISION myDASUM + EXTERNAL JDAMAX, myDASUM +* .. +* .. External Subroutines .. + EXTERNAL xDCOPY +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, NINT, SIGN +* .. +* .. Save statement .. + SAVE +* .. +* .. Executable Statements .. +* + IF( KASE.EQ.0 ) THEN + DO 10 I = 1, N + X( I ) = ONE / DBLE( N ) + 10 CONTINUE + KASE = 1 + JUMP = 1 + RETURN + END IF +* + GO TO ( 20, 40, 70, 110, 140 )JUMP +* +* ................ ENTRY (JUMP = 1) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. +* + 20 CONTINUE + IF( N.EQ.1 ) THEN + V( 1 ) = X( 1 ) + EST = ABS( V( 1 ) ) +* ... QUIT + GO TO 150 + END IF + EST = myDASUM( N, X, 1 ) +* + DO 30 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 30 CONTINUE + KASE = 2 + JUMP = 2 + RETURN +* +* ................ ENTRY (JUMP = 2) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 40 CONTINUE + J = JDAMAX( N, X, 1 ) + ITER = 2 +* +* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. +* + 50 CONTINUE + DO 60 I = 1, N + X( I ) = ZERO + 60 CONTINUE + X( J ) = ONE + KASE = 1 + JUMP = 3 + RETURN +* +* ................ ENTRY (JUMP = 3) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 70 CONTINUE + CALL xDCOPY( N, X, 1, V, 1 ) + ESTOLD = EST + EST = myDASUM( N, V, 1 ) + DO 80 I = 1, N + IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) + $ GO TO 90 + 80 CONTINUE +* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. + GO TO 120 +* + 90 CONTINUE +* TEST FOR CYCLING. + IF( EST.LE.ESTOLD ) + $ GO TO 120 +* + DO 100 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 100 CONTINUE + KASE = 2 + JUMP = 4 + RETURN +* +* ................ ENTRY (JUMP = 4) +* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 110 CONTINUE + JLAST = J + J = JDAMAX( N, X, 1 ) + IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN + ITER = ITER + 1 + GO TO 50 + END IF +* +* ITERATION COMPLETE. FINAL STAGE. +* + 120 CONTINUE + ALTSGN = ONE + DO 130 I = 1, N + X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) + ALTSGN = -ALTSGN + 130 CONTINUE + KASE = 1 + JUMP = 5 + RETURN +* +* ................ ENTRY (JUMP = 5) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 140 CONTINUE + TEMP = TWO*( myDASUM( N, X, 1 ) / DBLE( 3*N ) ) + IF( TEMP.GT.EST ) THEN + CALL xDCOPY( N, X, 1, V, 1 ) + EST = TEMP + END IF +* + 150 CONTINUE + KASE = 0 + RETURN +* +* End of myDLACON +* + END + + SUBROUTINE myDLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DLACPY copies all or part of a two-dimensional matrix A to another +* matrix B. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies the part of the matrix A to be copied to B. +* = 'U': Upper triangular part +* = 'L': Lower triangular part +* Otherwise: All of the matrix A +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. If UPLO = 'U', only the upper triangle +* or trapezoid is accessed; if UPLO = 'L', only the lower +* triangle or trapezoid is accessed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* B (output) DOUBLE PRECISION array, dimension (LDB,N) +* On exit, B = A in the locations specified by UPLO. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,M). +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, J +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC MIN +* .. +* .. Executable Statements .. +* + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( J, M ) + B( I, J ) = A( I, J ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( myLSAME( UPLO, 'L' ) ) THEN + DO 40 J = 1, N + DO 30 I = J, M + B( I, J ) = A( I, J ) + 30 CONTINUE + 40 CONTINUE + ELSE + DO 60 J = 1, N + DO 50 I = 1, M + B( I, J ) = A( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF + RETURN +* +* End of DLACPY +* + END + + DOUBLE PRECISION FUNCTION myDLAMCH( CMACH ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER CMACH +* .. +* +* Purpose +* ======= +* +* myDLAMCH determines double precision machine parameters. +* +* Arguments +* ========= +* +* CMACH (input) CHARACTER*1 +* Specifies the value to be returned by myDLAMCH: +* = 'E' or 'e', myDLAMCH := eps +* = 'S' or 's , myDLAMCH := sfmin +* = 'B' or 'b', myDLAMCH := base +* = 'P' or 'p', myDLAMCH := eps*base +* = 'N' or 'n', myDLAMCH := t +* = 'R' or 'r', myDLAMCH := rnd +* = 'M' or 'm', myDLAMCH := emin +* = 'U' or 'u', myDLAMCH := rmin +* = 'L' or 'l', myDLAMCH := emax +* = 'O' or 'o', myDLAMCH := rmax +* +* where +* +* eps = relative machine precision +* sfmin = safe minimum, such that 1/sfmin does not overflow +* base = base of the machine +* prec = eps*base +* t = number of (base) digits in the mantissa +* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise +* emin = minimum exponent before (gradual) underflow +* rmin = underflow threshold - base**(emin-1) +* emax = largest exponent before overflow +* rmax = overflow threshold - (base**emax)*(1-eps) +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL FIRST, LRND + INTEGER BETA, IMAX, IMIN, IT + DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, + $ RND, SFMIN, SMALL, T +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. External Subroutines .. + EXTERNAL myDLAMC2 +* .. +* .. Save statement .. + SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, + $ EMAX, RMAX, PREC +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + CALL myDLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) + BASE = BETA + T = IT + IF( LRND ) THEN + RND = ONE + EPS = ( BASE**( 1-IT ) ) / 2 + ELSE + RND = ZERO + EPS = BASE**( 1-IT ) + END IF + PREC = EPS*BASE + EMIN = IMIN + EMAX = IMAX + SFMIN = RMIN + SMALL = ONE / RMAX + IF( SMALL.GE.SFMIN ) THEN +* +* Use SMALL plus a bit, to avoid the possibility of rounding +* causing overflow when computing 1/sfmin. +* + SFMIN = SMALL*( ONE+EPS ) + END IF + END IF +* + IF( myLSAME( CMACH, 'E' ) ) THEN + RMACH = EPS + ELSE IF( myLSAME( CMACH, 'S' ) ) THEN + RMACH = SFMIN + ELSE IF( myLSAME( CMACH, 'B' ) ) THEN + RMACH = BASE + ELSE IF( myLSAME( CMACH, 'P' ) ) THEN + RMACH = PREC + ELSE IF( myLSAME( CMACH, 'N' ) ) THEN + RMACH = T + ELSE IF( myLSAME( CMACH, 'R' ) ) THEN + RMACH = RND + ELSE IF( myLSAME( CMACH, 'M' ) ) THEN + RMACH = EMIN + ELSE IF( myLSAME( CMACH, 'U' ) ) THEN + RMACH = RMIN + ELSE IF( myLSAME( CMACH, 'L' ) ) THEN + RMACH = EMAX + ELSE IF( myLSAME( CMACH, 'O' ) ) THEN + RMACH = RMAX + END IF +* + myDLAMCH = RMACH + RETURN +* +* End of myDLAMCH +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC1( BETA, T, RND, IEEE1 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE1, RND + INTEGER BETA, T +* .. +* +* Purpose +* ======= +* +* myDLAMC1 determines the machine parameters given by BETA, T, RND, and +* IEEE1. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* IEEE1 (output) LOGICAL +* Specifies whether rounding appears to be done in the IEEE +* 'round to nearest' style. +* +* Further Details +* =============== +* +* The routine is based on the routine ENVRON by Malcolm and +* incorporates suggestions by Gentleman and Marovich. See +* +* Malcolm M. A. (1972) Algorithms to reveal properties of +* floating-point arithmetic. Comms. of the ACM, 15, 949-951. +* +* Gentleman W. M. and Marovich S. B. (1974) More on algorithms +* that reveal properties of floating point arithmetic units. +* Comms. of the ACM, 17, 276-277. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, LIEEE1, LRND + INTEGER LBETA, LT + DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Save statement .. + SAVE FIRST, LIEEE1, LBETA, LRND, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ONE = 1 +* +* LBETA, LIEEE1, LT and LRND are the local values of BETA, +* IEEE1, T and RND. +* +* Throughout this routine we use the function myDLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* Compute a = 2.0**m with the smallest positive integer m such +* that +* +* fl( a + 1.0 ) = a. +* + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 10 CONTINUE + IF( C.EQ.ONE ) THEN + A = 2*A + C = myDLAMC3( A, ONE ) + C = myDLAMC3( C, -A ) + GO TO 10 + END IF +*+ END WHILE +* +* Now compute b = 2.0**m with the smallest positive integer m +* such that +* +* fl( a + b ) .gt. a. +* + B = 1 + C = myDLAMC3( A, B ) +* +*+ WHILE( C.EQ.A )LOOP + 20 CONTINUE + IF( C.EQ.A ) THEN + B = 2*B + C = myDLAMC3( A, B ) + GO TO 20 + END IF +*+ END WHILE +* +* Now compute the base. a and c are neighbouring floating point +* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so +* their difference is beta. Adding 0.25 to c is to ensure that it +* is truncated to beta and not ( beta - 1 ). +* + QTR = ONE / 4 + SAVEC = C + C = myDLAMC3( C, -A ) + LBETA = C + QTR +* +* Now determine whether rounding or chopping occurs, by adding a +* bit less than beta/2 and a bit more than beta/2 to a. +* + B = LBETA + F = myDLAMC3( B / 2, -B / 100 ) + C = myDLAMC3( F, A ) + IF( C.EQ.A ) THEN + LRND = .TRUE. + ELSE + LRND = .FALSE. + END IF + F = myDLAMC3( B / 2, B / 100 ) + C = myDLAMC3( F, A ) + IF( ( LRND ) .AND. ( C.EQ.A ) ) + $ LRND = .FALSE. +* +* Try and decide whether rounding is done in the IEEE 'round to +* nearest' style. B/2 is half a unit in the last place of the two +* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit +* zero, and SAVEC is odd. Thus adding B/2 to A should not change +* A, but adding B/2 to SAVEC should change SAVEC. +* + T1 = myDLAMC3( B / 2, A ) + T2 = myDLAMC3( B / 2, SAVEC ) + LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND +* +* Now find the mantissa, t. It should be the integer part of +* log to the base beta of a, however it is safer to determine t +* by powering. So we find t as the smallest positive integer for +* which +* +* fl( beta**t + 1.0 ) = 1.0. +* + LT = 0 + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 30 CONTINUE + IF( C.EQ.ONE ) THEN + LT = LT + 1 + A = A*LBETA + C = myDLAMC3( A, ONE ) + C = myDLAMC3( C, -A ) + GO TO 30 + END IF +*+ END WHILE +* + END IF +* + BETA = LBETA + T = LT + RND = LRND + IEEE1 = LIEEE1 + RETURN +* +* End of myDLAMC1 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL RND + INTEGER BETA, EMAX, EMIN, T + DOUBLE PRECISION EPS, RMAX, RMIN +* .. +* +* Purpose +* ======= +* +* myDLAMC2 determines the machine parameters specified in its argument +* list. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* EPS (output) DOUBLE PRECISION +* The smallest positive number such that +* +* fl( 1.0 - EPS ) .LT. 1.0, +* +* where fl denotes the computed value. +* +* EMIN (output) INTEGER +* The minimum exponent before (gradual) underflow occurs. +* +* RMIN (output) DOUBLE PRECISION +* The smallest normalized number for the machine, given by +* BASE**( EMIN - 1 ), where BASE is the floating point value +* of BETA. +* +* EMAX (output) INTEGER +* The maximum exponent before overflow occurs. +* +* RMAX (output) DOUBLE PRECISION +* The largest positive number for the machine, given by +* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point +* value of BETA. +* +* Further Details +* =============== +* +* The computation of EPS is based on a routine PARANOIA by +* W. Kahan of the University of California at Berkeley. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND + INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, + $ NGNMIN, NGPMIN + DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, + $ SIXTH, SMALL, THIRD, TWO, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. External Subroutines .. + EXTERNAL myDLAMC1, myDLAMC4, myDLAMC5 +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Save statement .. + SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, + $ LRMIN, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / , IWARN / .FALSE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ZERO = 0 + ONE = 1 + TWO = 2 +* +* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of +* BETA, T, RND, EPS, EMIN and RMIN. +* +* Throughout this routine we use the function myDLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* myDLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. +* + CALL myDLAMC1( LBETA, LT, LRND, LIEEE1 ) +* +* Start to find EPS. +* + B = LBETA + A = B**( -LT ) + LEPS = A +* +* Try some tricks to see whether or not this is the correct EPS. +* + B = TWO / 3 + HALF = ONE / 2 + SIXTH = myDLAMC3( B, -HALF ) + THIRD = myDLAMC3( SIXTH, SIXTH ) + B = myDLAMC3( THIRD, -HALF ) + B = myDLAMC3( B, SIXTH ) + B = ABS( B ) + IF( B.LT.LEPS ) + $ B = LEPS +* + LEPS = 1 +* +*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP + 10 CONTINUE + IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN + LEPS = B + C = myDLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) + C = myDLAMC3( HALF, -C ) + B = myDLAMC3( HALF, C ) + C = myDLAMC3( HALF, -B ) + B = myDLAMC3( HALF, C ) + GO TO 10 + END IF +*+ END WHILE +* + IF( A.LT.LEPS ) + $ LEPS = A +* +* Computation of EPS complete. +* +* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). +* Keep dividing A by BETA until (gradual) underflow occurs. This +* is detected when we cannot recover the previous A. +* + RBASE = ONE / LBETA + SMALL = ONE + DO 20 I = 1, 3 + SMALL = myDLAMC3( SMALL*RBASE, ZERO ) + 20 CONTINUE + A = myDLAMC3( ONE, SMALL ) + CALL myDLAMC4( NGPMIN, ONE, LBETA ) + CALL myDLAMC4( NGNMIN, -ONE, LBETA ) + CALL myDLAMC4( GPMIN, A, LBETA ) + CALL myDLAMC4( GNMIN, -A, LBETA ) + IEEE = .FALSE. +* + IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN + IF( NGPMIN.EQ.GPMIN ) THEN + LEMIN = NGPMIN +* ( Non twos-complement machines, no gradual underflow; +* e.g., VAX ) + ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN + LEMIN = NGPMIN - 1 + LT + IEEE = .TRUE. +* ( Non twos-complement machines, with gradual underflow; +* e.g., IEEE standard followers ) + ELSE + LEMIN = MIN( NGPMIN, GPMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN + IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) +* ( Twos-complement machines, no gradual underflow; +* e.g., CYBER 205 ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. + $ ( GPMIN.EQ.GNMIN ) ) THEN + IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT +* ( Twos-complement machines with gradual underflow; +* no known machine ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE + LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +*** +* Comment out this if block if EMIN is ok + IF( IWARN ) THEN + FIRST = .TRUE. + WRITE( 6, FMT = 9999 )LEMIN + END IF +*** +* +* Assume IEEE arithmetic if we found denormalised numbers above, +* or if arithmetic seems to round in the IEEE style, determined +* in routine myDLAMC1. A true IEEE machine should have both things +* true; however, faulty machines may have one or the other. +* + IEEE = IEEE .OR. LIEEE1 +* +* Compute RMIN by successive division by BETA. We could compute +* RMIN as BASE**( EMIN - 1 ), but some machines underflow during +* this computation. +* + LRMIN = 1 + DO 30 I = 1, 1 - LEMIN + LRMIN = myDLAMC3( LRMIN*RBASE, ZERO ) + 30 CONTINUE +* +* Finally, call myDLAMC5 to compute EMAX and RMAX. +* + CALL myDLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) + END IF +* + BETA = LBETA + T = LT + RND = LRND + EPS = LEPS + EMIN = LEMIN + RMIN = LRMIN + EMAX = LEMAX + RMAX = LRMAX +* + RETURN +* + 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', + $ ' EMIN = ', I8, / + $ ' If, after inspection, the value EMIN looks', + $ ' acceptable please comment out ', + $ / ' the IF block as marked within the code of routine', + $ ' myDLAMC2,', / ' otherwise supply EMIN explicitly.', / ) +* +* End of myDLAMC2 +* + END +* +************************************************************************ +* + DOUBLE PRECISION FUNCTION myDLAMC3( A, B ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION A, B +* .. +* +* Purpose +* ======= +* +* myDLAMC3 is intended to force A and B to be stored prior to doing +* the addition of A and B , for use in situations where optimizers +* might hold one of these in a register. +* +* Arguments +* ========= +* +* A, B (input) DOUBLE PRECISION +* The values A and B. +* +* ===================================================================== +* +* .. Executable Statements .. +* + myDLAMC3 = A + B +* + RETURN +* +* End of myDLAMC3 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC4( EMIN, START, BASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + INTEGER BASE, EMIN + DOUBLE PRECISION START +* .. +* +* Purpose +* ======= +* +* myDLAMC4 is a service routine for myDLAMC2. +* +* Arguments +* ========= +* +* EMIN (output) EMIN +* The minimum exponent before (gradual) underflow, computed by +* setting A = START and dividing by BASE until the previous A +* can not be recovered. +* +* START (input) DOUBLE PRECISION +* The starting point for determining EMIN. +* +* BASE (input) INTEGER +* The base of the machine. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I + DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Executable Statements .. +* + A = START + ONE = 1 + RBASE = ONE / BASE + ZERO = 0 + EMIN = 1 + B1 = myDLAMC3( A*RBASE, ZERO ) + C1 = A + C2 = A + D1 = A + D2 = A +*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. +* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP + 10 CONTINUE + IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. + $ ( D2.EQ.A ) ) THEN + EMIN = EMIN - 1 + A = B1 + B1 = myDLAMC3( A / BASE, ZERO ) + C1 = myDLAMC3( B1*BASE, ZERO ) + D1 = ZERO + DO 20 I = 1, BASE + D1 = D1 + B1 + 20 CONTINUE + B2 = myDLAMC3( A*RBASE, ZERO ) + C2 = myDLAMC3( B2 / RBASE, ZERO ) + D2 = ZERO + DO 30 I = 1, BASE + D2 = D2 + B2 + 30 CONTINUE + GO TO 10 + END IF +*+ END WHILE +* + RETURN +* +* End of myDLAMC4 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE + INTEGER BETA, EMAX, EMIN, P + DOUBLE PRECISION RMAX +* .. +* +* Purpose +* ======= +* +* myDLAMC5 attempts to compute RMAX, the largest machine floating-point +* number, without overflow. It assumes that EMAX + abs(EMIN) sum +* approximately to a power of 2. It will fail on machines where this +* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, +* EMAX = 28718). It will also fail if the value supplied for EMIN is +* too large (i.e. too close to zero), probably with overflow. +* +* Arguments +* ========= +* +* BETA (input) INTEGER +* The base of floating-point arithmetic. +* +* P (input) INTEGER +* The number of base BETA digits in the mantissa of a +* floating-point value. +* +* EMIN (input) INTEGER +* The minimum exponent before (gradual) underflow. +* +* IEEE (input) LOGICAL +* A logical flag specifying whether or not the arithmetic +* system is thought to comply with the IEEE standard. +* +* EMAX (output) INTEGER +* The largest exponent before overflow +* +* RMAX (output) DOUBLE PRECISION +* The largest machine floating-point number. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) +* .. +* .. Local Scalars .. + INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP + DOUBLE PRECISION OLDY, RECBAS, Y, Z +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Intrinsic Functions .. + INTRINSIC MOD +* .. +* .. Executable Statements .. +* +* First compute LEXP and UEXP, two powers of 2 that bound +* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum +* approximately to the bound that is closest to abs(EMIN). +* (EMAX is the exponent of the required number RMAX). +* + LEXP = 1 + EXBITS = 1 + 10 CONTINUE + TRY = LEXP*2 + IF( TRY.LE.( -EMIN ) ) THEN + LEXP = TRY + EXBITS = EXBITS + 1 + GO TO 10 + END IF + IF( LEXP.EQ.-EMIN ) THEN + UEXP = LEXP + ELSE + UEXP = TRY + EXBITS = EXBITS + 1 + END IF +* +* Now -LEXP is less than or equal to EMIN, and -UEXP is greater +* than or equal to EMIN. EXBITS is the number of bits needed to +* store the exponent. +* + IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN + EXPSUM = 2*LEXP + ELSE + EXPSUM = 2*UEXP + END IF +* +* EXPSUM is the exponent range, approximately equal to +* EMAX - EMIN + 1 . +* + EMAX = EXPSUM + EMIN - 1 + NBITS = 1 + EXBITS + P +* +* NBITS is the total number of bits needed to store a +* floating-point number. +* + IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN +* +* Either there are an odd number of bits used to store a +* floating-point number, which is unlikely, or some bits are +* not used in the representation of numbers, which is possible, +* (e.g. Cray machines) or the mantissa has an implicit bit, +* (e.g. IEEE machines, Dec Vax machines), which is perhaps the +* most likely. We have to assume the last alternative. +* If this is true, then we need to reduce EMAX by one because +* there must be some way of representing zero in an implicit-bit +* system. On machines like Cray, we are reducing EMAX by one +* unnecessarily. +* + EMAX = EMAX - 1 + END IF +* + IF( IEEE ) THEN +* +* Assume we are on an IEEE machine which reserves one exponent +* for infinity and NaN. +* + EMAX = EMAX - 1 + END IF +* +* Now create RMAX, the largest machine number, which should +* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . +* +* First compute 1.0 - BETA**(-P), being careful that the +* result is less than 1.0 . +* + RECBAS = ONE / BETA + Z = BETA - ONE + Y = ZERO + DO 20 I = 1, P + Z = Z*RECBAS + IF( Y.LT.ONE ) + $ OLDY = Y + Y = myDLAMC3( Y, Z ) + 20 CONTINUE + IF( Y.GE.ONE ) + $ Y = OLDY +* +* Now multiply by BETA**EMAX to get RMAX. +* + DO 30 I = 1, EMAX + Y = myDLAMC3( Y*BETA, ZERO ) + 30 CONTINUE +* + RMAX = Y + RETURN +* +* End of myDLAMC5 +* + END + + DOUBLE PRECISION FUNCTION myDLANGE( NORM, M, N, A, LDA, WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANGE returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* real matrix A. +* +* Description +* =========== +* +* DLANGE returns the value +* +* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANGE as described +* above. +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. When M = 0, +* DLANGE is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. When N = 0, +* DLANGE is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL myDLASSQ +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( myLSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + VALUE = ZERO + DO 20 J = 1, N + DO 10 I = 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + DO 40 J = 1, N + SUM = ZERO + DO 30 I = 1, M + SUM = SUM + ABS( A( I, J ) ) + 30 CONTINUE + VALUE = MAX( VALUE, SUM ) + 40 CONTINUE + ELSE IF( myLSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + DO 50 I = 1, M + WORK( I ) = ZERO + 50 CONTINUE + DO 70 J = 1, N + DO 60 I = 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 60 CONTINUE + 70 CONTINUE + VALUE = ZERO + DO 80 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 80 CONTINUE + ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN +* +* Find normF(A). +* + SCALE = ZERO + SUM = ONE + DO 90 J = 1, N + CALL myDLASSQ( M, A( 1, J ), 1, SCALE, SUM ) + 90 CONTINUE + VALUE = SCALE*SQRT( SUM ) + END IF +* + myDLANGE = VALUE + RETURN +* +* End of DLANGE +* + END + + DOUBLE PRECISION FUNCTION myDLANTR(NORM, UPLO, DIAG, M, N, A, LDA, + $ WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORM, UPLO + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANTR returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* trapezoidal or triangular matrix A. +* +* Description +* =========== +* +* DLANTR returns the value +* +* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANTR as described +* above. +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower trapezoidal. +* = 'U': Upper trapezoidal +* = 'L': Lower trapezoidal +* Note that A is triangular instead of trapezoidal if M = N. +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A has unit diagonal. +* = 'N': Non-unit diagonal +* = 'U': Unit diagonal +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0, and if +* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0, and if +* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The trapezoidal matrix A (A is triangular if M = N). +* If UPLO = 'U', the leading m by n upper trapezoidal part of +* the array A contains the upper trapezoidal matrix, and the +* strictly lower triangular part of A is not referenced. +* If UPLO = 'L', the leading m by n lower trapezoidal part of +* the array A contains the lower trapezoidal matrix, and the +* strictly upper triangular part of A is not referenced. Note +* that when DIAG = 'U', the diagonal elements of A are not +* referenced and are assumed to be one. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UDIAG + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL myDLASSQ +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( myLSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + IF( myLSAME( DIAG, 'U' ) ) THEN + VALUE = ONE + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( M, J-1 ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40 J = 1, N + DO 30 I = J + 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE + VALUE = ZERO + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 60 J = 1, N + DO 50 I = 1, MIN( M, J ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 50 CONTINUE + 60 CONTINUE + ELSE + DO 80 J = 1, N + DO 70 I = J, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 70 CONTINUE + 80 CONTINUE + END IF + END IF + ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + UDIAG = myLSAME( DIAG, 'U' ) + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 110 J = 1, N + IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN + SUM = ONE + DO 90 I = 1, J - 1 + SUM = SUM + ABS( A( I, J ) ) + 90 CONTINUE + ELSE + SUM = ZERO + DO 100 I = 1, MIN( M, J ) + SUM = SUM + ABS( A( I, J ) ) + 100 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 110 CONTINUE + ELSE + DO 140 J = 1, N + IF( UDIAG ) THEN + SUM = ONE + DO 120 I = J + 1, M + SUM = SUM + ABS( A( I, J ) ) + 120 CONTINUE + ELSE + SUM = ZERO + DO 130 I = J, M + SUM = SUM + ABS( A( I, J ) ) + 130 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 140 CONTINUE + END IF + ELSE IF( myLSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + IF( myLSAME( UPLO, 'U' ) ) THEN + IF( myLSAME( DIAG, 'U' ) ) THEN + DO 150 I = 1, M + WORK( I ) = ONE + 150 CONTINUE + DO 170 J = 1, N + DO 160 I = 1, MIN( M, J-1 ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 160 CONTINUE + 170 CONTINUE + ELSE + DO 180 I = 1, M + WORK( I ) = ZERO + 180 CONTINUE + DO 200 J = 1, N + DO 190 I = 1, MIN( M, J ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 190 CONTINUE + 200 CONTINUE + END IF + ELSE + IF( myLSAME( DIAG, 'U' ) ) THEN + DO 210 I = 1, N + WORK( I ) = ONE + 210 CONTINUE + DO 220 I = N + 1, M + WORK( I ) = ZERO + 220 CONTINUE + DO 240 J = 1, N + DO 230 I = J + 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 230 CONTINUE + 240 CONTINUE + ELSE + DO 250 I = 1, M + WORK( I ) = ZERO + 250 CONTINUE + DO 270 J = 1, N + DO 260 I = J, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 260 CONTINUE + 270 CONTINUE + END IF + END IF + VALUE = ZERO + DO 280 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 280 CONTINUE + ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN +* +* Find normF(A). +* + IF( myLSAME( UPLO, 'U' ) ) THEN + IF( myLSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 290 J = 2, N + CALL myDLASSQ(MIN(M, J-1), A(1, J), 1, SCALE, SUM) + 290 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 300 J = 1, N + CALL myDLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) + 300 CONTINUE + END IF + ELSE + IF( myLSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 310 J = 1, N + CALL myDLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, + $ SUM ) + 310 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 320 J = 1, N + CALL myDLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) + 320 CONTINUE + END IF + END IF + VALUE = SCALE*SQRT( SUM ) + END IF +* + myDLANTR = VALUE + RETURN +* +* End of DLANTR +* + END + + SUBROUTINE myDLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER EQUED + INTEGER LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DLAQGE equilibrates a general M by N matrix A using the row and +* scaling factors in the vectors R and C. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M by N matrix A. +* On exit, the equilibrated matrix. See EQUED for the form of +* the equilibrated matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* R (input) DOUBLE PRECISION array, dimension (M) +* The row scale factors for A. +* +* C (input) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. +* +* ROWCND (input) DOUBLE PRECISION +* Ratio of the smallest R(i) to the largest R(i). +* +* COLCND (input) DOUBLE PRECISION +* Ratio of the smallest C(i) to the largest C(i). +* +* AMAX (input) DOUBLE PRECISION +* Absolute value of largest matrix entry. +* +* EQUED (output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* +* Internal Parameters +* =================== +* +* THRESH is a threshold value used to decide if row or column scaling +* should be done based on the ratio of the row or column scaling +* factors. If ROWCND < THRESH, row scaling is done, and if +* COLCND < THRESH, column scaling is done. +* +* LARGE and SMALL are threshold values used to decide if row scaling +* should be done based on the absolute size of the largest matrix +* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, THRESH + PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION CJ, LARGE, SMALL +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( M.LE.0 .OR. N.LE.0 ) THEN + EQUED = 'N' + RETURN + END IF +* +* Initialize LARGE and SMALL. +* + SMALL = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) + LARGE = ONE / SMALL +* + IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) + $ THEN +* +* No row scaling +* + IF( COLCND.GE.THRESH ) THEN +* +* No column scaling +* + EQUED = 'N' + ELSE +* +* Column scaling +* + DO 20 J = 1, N + CJ = C( J ) + DO 10 I = 1, M + A( I, J ) = CJ*A( I, J ) + 10 CONTINUE + 20 CONTINUE + EQUED = 'C' + END IF + ELSE IF( COLCND.GE.THRESH ) THEN +* +* Row scaling, no column scaling +* + DO 40 J = 1, N + DO 30 I = 1, M + A( I, J ) = R( I )*A( I, J ) + 30 CONTINUE + 40 CONTINUE + EQUED = 'R' + ELSE +* +* Row and column scaling +* + DO 60 J = 1, N + CJ = C( J ) + DO 50 I = 1, M + A( I, J ) = CJ*R( I )*A( I, J ) + 50 CONTINUE + 60 CONTINUE + EQUED = 'B' + END IF +* + RETURN +* +* End of DLAQGE +* + END + + SUBROUTINE myDLASSQ( N, X, INCX, SCALE, SUMSQ ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SCALE, SUMSQ +* .. +* .. Array Arguments .. + DOUBLE PRECISION X( * ) +* .. +* +* Purpose +* ======= +* +* myDLASSQ returns the values scl and smsq such that +* +* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, +* +* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is +* assumed to be non-negative and scl returns the value +* +* scl = max( scale, abs( x( i ) ) ). +* +* scale and sumsq must be supplied in SCALE and SUMSQ and +* scl and smsq are overwritten on SCALE and SUMSQ respectively. +* +* The routine makes only one pass through the vector x. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of elements to be used from the vector X. +* +* X (input) DOUBLE PRECISION array, dimension (N) +* The vector for which a scaled sum of squares is computed. +* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. +* +* INCX (input) INTEGER +* The increment between successive values of the vector X. +* INCX > 0. +* +* SCALE (input/output) DOUBLE PRECISION +* On entry, the value scale in the equation above. +* On exit, SCALE is overwritten with scl , the scaling factor +* for the sum of squares. +* +* SUMSQ (input/output) DOUBLE PRECISION +* On entry, the value sumsq in the equation above. +* On exit, SUMSQ is overwritten with smsq , the basic sum of +* squares from which scl has been factored out. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER IX + DOUBLE PRECISION ABSXI +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* + IF( N.GT.0 ) THEN + DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX + IF( X( IX ).NE.ZERO ) THEN + ABSXI = ABS( X( IX ) ) + IF( SCALE.LT.ABSXI ) THEN + SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 + SCALE = ABSXI + ELSE + SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 + END IF + END IF + 10 CONTINUE + END IF + RETURN +* +* End of myDLASSQ +* + END + SUBROUTINE myDLASWP( N, A, LDA, K1, K2, IPIV, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, K1, K2, LDA, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* myDLASWP performs a series of row interchanges on the matrix A. +* One row interchange is initiated for each of rows K1 through K2 of A. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of columns of the matrix A. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the matrix of column dimension N to which the row +* interchanges will be applied. +* On exit, the permuted matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. +* +* K1 (input) INTEGER +* The first element of IPIV for which a row interchange will +* be done. +* +* K2 (input) INTEGER +* The last element of IPIV for which a row interchange will +* be done. +* +* IPIV (input) INTEGER array, dimension (M*abs(INCX)) +* The vector of pivot indices. Only the elements in positions +* K1 through K2 of IPIV are accessed. +* IPIV(K) = L implies rows K and L are to be interchanged. +* +* INCX (input) INTEGER +* The increment between successive values of IPIV. If IPIV +* is negative, the pivots are applied in reverse order. +* +* Further Details +* =============== +* +* Modified by +* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 + DOUBLE PRECISION TEMP +* .. +* .. Executable Statements .. +* +* Interchange row I with row IPIV(I) for each of rows K1 through K2. +* + IF( INCX.GT.0 ) THEN + IX0 = K1 + I1 = K1 + I2 = K2 + INC = 1 + ELSE IF( INCX.LT.0 ) THEN + IX0 = 1 + ( 1-K2 )*INCX + I1 = K2 + I2 = K1 + INC = -1 + ELSE + RETURN + END IF +* + N32 = ( N / 32 )*32 + IF( N32.NE.0 ) THEN + DO 30 J = 1, N32, 32 + IX = IX0 + DO 20 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 10 K = J, J + 31 + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 10 CONTINUE + END IF + IX = IX + INCX + 20 CONTINUE + 30 CONTINUE + END IF + IF( N32.NE.N ) THEN + N32 = N32 + 1 + IX = IX0 + DO 50 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 40 K = N32, N + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 40 CONTINUE + END IF + IX = IX + INCX + 50 CONTINUE + END IF +* + RETURN +* +* End of myDLASWP +* + END + + SUBROUTINE myDLATRS( UPLO, TRANS, DIAG, NORMIN,N,A,LDA,X,SCALE, + $ CNORM, INFO ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORMIN, TRANS, UPLO + INTEGER INFO, LDA, N + DOUBLE PRECISION SCALE +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDLATRS solves one of the triangular systems +* +* A *x = s*b or A'*x = s*b +* +* with scaling to prevent overflow. Here A is an upper or lower +* triangular matrix, A' denotes the transpose of A, x and b are +* n-element vectors, and s is a scaling factor, usually less than +* or equal to 1, chosen so that the components of x will be less than +* the overflow threshold. If the unscaled problem will not cause +* overflow, the Level 2 BLAS routine myDTRSV is called. If the matrix A +* is singular (A(j,j) = 0 for some j), then s is set to 0 and a +* non-trivial solution to A*x = 0 is returned. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower triangular. +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* TRANS (input) CHARACTER*1 +* Specifies the operation applied to A. +* = 'N': Solve A * x = s*b (No transpose) +* = 'T': Solve A'* x = s*b (Transpose) +* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A is unit triangular. +* = 'N': Non-unit triangular +* = 'U': Unit triangular +* +* NORMIN (input) CHARACTER*1 +* Specifies whether CNORM has been set or not. +* = 'Y': CNORM contains the column norms on entry +* = 'N': CNORM is not set on entry. On exit, the norms will +* be computed and stored in CNORM. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The triangular matrix A. If UPLO = 'U', the leading n by n +* upper triangular part of the array A contains the upper +* triangular matrix, and the strictly lower triangular part of +* A is not referenced. If UPLO = 'L', the leading n by n lower +* triangular part of the array A contains the lower triangular +* matrix, and the strictly upper triangular part of A is not +* referenced. If DIAG = 'U', the diagonal elements of A are +* also not referenced and are assumed to be 1. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max (1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On entry, the right hand side b of the triangular system. +* On exit, X is overwritten by the solution vector x. +* +* SCALE (output) DOUBLE PRECISION +* The scaling factor s for the triangular system +* A * x = s*b or A'* x = s*b. +* If SCALE = 0, the matrix A is singular or badly scaled, and +* the vector x is an exact or approximate solution to A*x = 0. +* +* CNORM (input or output) DOUBLE PRECISION array, dimension (N) +* +* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) +* contains the norm of the off-diagonal part of the j-th column +* of A. If TRANS = 'N', CNORM(j) must be greater than or equal +* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) +* must be greater than or equal to the 1-norm. +* +* If NORMIN = 'N', CNORM is an output argument and CNORM(j) +* returns the 1-norm of the offdiagonal part of the j-th column +* of A. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* +* Further Details +* ======= ======= +* +* A rough bound on x is computed; if that is less than overflow, myDTRSV +* is called, otherwise, specific code is used which checks for possible +* overflow or divide-by-zero at every operation. +* +* A columnwise scheme is used for solving A*x = b. The basic algorithm +* if A is lower triangular is +* +* x[1:n] := b[1:n] +* for j = 1, ..., n +* x(j) := x(j) / A(j,j) +* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] +* end +* +* Define bounds on the components of x after j iterations of the loop: +* M(j) = bound on x[1:j] +* G(j) = bound on x[j+1:n] +* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. +* +* Then for iteration j+1 we have +* M(j+1) <= G(j) / | A(j+1,j+1) | +* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | +* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) +* +* where CNORM(j+1) is greater than or equal to the infinity-norm of +* column j+1 of A, not counting the diagonal. Hence +* +* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) +* 1<=i<=j +* and +* +* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) +* 1<=i< j +* +* Since |x(j)| <= M(j), we use the Level 2 BLAS routine myDTRSV if the +* reciprocal of the largest M(j), j=1,..,n, is larger than +* max(underflow, 1/overflow). +* +* The bound on x(j) is also used to determine when a step in the +* columnwise method can be performed without fear of overflow. If +* the computed bound is greater than a large constant, x is scaled to +* prevent overflow, but if the bound overflows, x is set to 0, x(j) to +* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. +* +* Similarly, a row-wise scheme is used to solve A'*x = b. The basic +* algorithm for A upper triangular is +* +* for j = 1, ..., n +* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) +* end +* +* We simultaneously compute two bounds +* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j +* M(j) = bound on x(i), 1<=i<=j +* +* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we +* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. +* Then the bound on x(j) is +* +* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | +* +* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) +* 1<=i<=j +* +* and we can safely call myDTRSV if 1/M(n) and 1/G(n) are both greater +* than max(underflow, 1/overflow). +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, HALF, ONE + PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN, NOUNIT, UPPER + INTEGER I, IMAX, J, JFIRST, JINC, JLAST + DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, + $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX +* .. +* .. External Functions .. + LOGICAL myLSAME + INTEGER JDAMAX + DOUBLE PRECISION myDASUM, myDDOT, myDLAMCH + EXTERNAL myLSAME, JDAMAX, myDASUM, myDDOT, myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL xDAXPY, xDSCAL, myDTRSV, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + UPPER = myLSAME( UPLO, 'U' ) + NOTRAN = myLSAME( TRANS, 'N' ) + NOUNIT = myLSAME( DIAG, 'N' ) +* +* Test the input parameters. +* + IF( .NOT.UPPER .AND. .NOT.myLSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( .NOT.NOUNIT .AND. .NOT.myLSAME( DIAG, 'U' ) ) THEN + INFO = -3 + ELSE IF( .NOT.myLSAME( NORMIN, 'Y' ) .AND. .NOT. + $ myLSAME( NORMIN, 'N' ) ) THEN + INFO = -4 + ELSE IF( N.LT.0 ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -7 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DLATRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* +* Determine machine dependent parameters to control overflow. +* + SMLNUM = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) + BIGNUM = ONE / SMLNUM + SCALE = ONE +* + IF( myLSAME( NORMIN, 'N' ) ) THEN +* +* Compute the 1-norm of each column, not including the diagonal. +* + IF( UPPER ) THEN +* +* A is upper triangular. +* + DO 10 J = 1, N + CNORM( J ) = myDASUM( J-1, A( 1, J ), 1 ) + 10 CONTINUE + ELSE +* +* A is lower triangular. +* + DO 20 J = 1, N - 1 + CNORM( J ) = myDASUM( N-J, A( J+1, J ), 1 ) + 20 CONTINUE + CNORM( N ) = ZERO + END IF + END IF +* +* Scale the column norms by TSCAL if the maximum element in CNORM is +* greater than BIGNUM. +* + IMAX = JDAMAX( N, CNORM, 1 ) + TMAX = CNORM( IMAX ) + IF( TMAX.LE.BIGNUM ) THEN + TSCAL = ONE + ELSE + TSCAL = ONE / ( SMLNUM*TMAX ) + CALL xDSCAL( N, TSCAL, CNORM, 1 ) + END IF +* +* Compute a bound on the computed solution vector to see if the +* Level 2 BLAS routine myDTRSV can be used. +* + J = JDAMAX( N, X, 1 ) + XMAX = ABS( X( J ) ) + XBND = XMAX + IF( NOTRAN ) THEN +* +* Compute the growth in A * x = b. +* + IF( UPPER ) THEN + JFIRST = N + JLAST = 1 + JINC = -1 + ELSE + JFIRST = 1 + JLAST = N + JINC = 1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 50 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, G(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 30 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* M(j) = G(j-1) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) + IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN +* +* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) +* + GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) + ELSE +* +* G(j) could overflow, set GROW to 0. +* + GROW = ZERO + END IF + 30 CONTINUE + GROW = XBND + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 40 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* G(j) = G(j-1)*( 1 + CNORM(j) ) +* + GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) + 40 CONTINUE + END IF + 50 CONTINUE +* + ELSE +* +* Compute the growth in A' * x = b. +* + IF( UPPER ) THEN + JFIRST = 1 + JLAST = N + JINC = 1 + ELSE + JFIRST = N + JLAST = 1 + JINC = -1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 80 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, M(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 60 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) +* + XJ = ONE + CNORM( J ) + GROW = MIN( GROW, XBND / XJ ) +* +* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + IF( XJ.GT.TJJ ) + $ XBND = XBND*( TJJ / XJ ) + 60 CONTINUE + GROW = MIN( GROW, XBND ) + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 70 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = ( 1 + CNORM(j) )*G(j-1) +* + XJ = ONE + CNORM( J ) + GROW = GROW / XJ + 70 CONTINUE + END IF + 80 CONTINUE + END IF +* + IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN +* +* Use the Level 2 BLAS solve if the reciprocal of the bound on +* elements of X is not too small. +* + CALL myDTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) + ELSE +* +* Use a Level 1 BLAS solve, scaling intermediate results. +* + IF( XMAX.GT.BIGNUM ) THEN +* +* Scale X so that its components are less than or equal to +* BIGNUM in absolute value. +* + SCALE = BIGNUM / XMAX + CALL xDSCAL( N, SCALE, X, 1 ) + XMAX = BIGNUM + END IF +* + IF( NOTRAN ) THEN +* +* Solve A * x = b +* + DO 110 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) / A(j,j), scaling x if necessary. +* + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 100 + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by 1/b(j). +* + REC = ONE / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM +* to avoid overflow when dividing by A(j,j). +* + REC = ( TJJ*BIGNUM ) / XJ + IF( CNORM( J ).GT.ONE ) THEN +* +* Scale by 1/CNORM(j) to avoid overflow when +* multiplying x(j) times column j. +* + REC = REC / CNORM( J ) + END IF + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A*x = 0. +* + DO 90 I = 1, N + X( I ) = ZERO + 90 CONTINUE + X( J ) = ONE + XJ = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 100 CONTINUE +* +* Scale x if necessary to avoid overflow when adding a +* multiple of column j of A. +* + IF( XJ.GT.ONE ) THEN + REC = ONE / XJ + IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN +* +* Scale x by 1/(2*abs(x(j))). +* + REC = REC*HALF + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + END IF + ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN +* +* Scale x by 1/2. +* + CALL xDSCAL( N, HALF, X, 1 ) + SCALE = SCALE*HALF + END IF +* + IF( UPPER ) THEN + IF( J.GT.1 ) THEN +* +* Compute the update +* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) +* + CALL xDAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, + $ 1 ) + I = JDAMAX( J-1, X, 1 ) + XMAX = ABS( X( I ) ) + END IF + ELSE + IF( J.LT.N ) THEN +* +* Compute the update +* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) +* + CALL xDAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, + $ X( J+1 ), 1 ) + I = J + JDAMAX( N-J, X( J+1 ), 1 ) + XMAX = ABS( X( I ) ) + END IF + END IF + 110 CONTINUE +* + ELSE +* +* Solve A' * x = b +* + DO 160 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) - sum A(k,j)*x(k). +* k<>j +* + XJ = ABS( X( J ) ) + USCAL = TSCAL + REC = ONE / MAX( XMAX, ONE ) + IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN +* +* If x(j) could overflow, scale x by 1/(2*XMAX). +* + REC = REC*HALF + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.ONE ) THEN +* +* Divide by A(j,j) when scaling x if A(j,j) > 1. +* + REC = MIN( ONE, REC*TJJ ) + USCAL = USCAL / TJJS + END IF + IF( REC.LT.ONE ) THEN + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF +* + SUMJ = ZERO + IF( USCAL.EQ.ONE ) THEN +* +* If the scaling needed for A in the dot product is 1, +* call myDDOT to perform the dot product. +* + IF( UPPER ) THEN + SUMJ = myDDOT( J-1, A( 1, J ), 1, X, 1 ) + ELSE IF( J.LT.N ) THEN + SUMJ = myDDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) + END IF + ELSE +* +* Otherwise, use in-line code for the dot product. +* + IF( UPPER ) THEN + DO 120 I = 1, J - 1 + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 120 CONTINUE + ELSE IF( J.LT.N ) THEN + DO 130 I = J + 1, N + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 130 CONTINUE + END IF + END IF +* + IF( USCAL.EQ.TSCAL ) THEN +* +* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) +* was not used to scale the dotproduct. +* + X( J ) = X( J ) - SUMJ + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 150 + END IF +* +* Compute x(j) = x(j) / A(j,j), scaling if necessary. +* + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale X by 1/abs(x(j)). +* + REC = ONE / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. +* + REC = ( TJJ*BIGNUM ) / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A'*x = 0. +* + DO 140 I = 1, N + X( I ) = ZERO + 140 CONTINUE + X( J ) = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 150 CONTINUE + ELSE +* +* Compute x(j) := x(j) / A(j,j) - sumj if the dot +* product has already been divided by 1/A(j,j). +* + X( J ) = X( J ) / TJJS - SUMJ + END IF + XMAX = MAX( XMAX, ABS( X( J ) ) ) + 160 CONTINUE + END IF + SCALE = SCALE / TSCAL + END IF +* +* Scale the column norms by 1/TSCAL for return. +* + IF( TSCAL.NE.ONE ) THEN + CALL xDSCAL( N, ONE / TSCAL, CNORM, 1 ) + END IF +* + RETURN +* +* End of myDLATRS +* + END + SUBROUTINE myDRSCL( N, SA, SX, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SA +* .. +* .. Array Arguments .. + DOUBLE PRECISION SX( * ) +* .. +* +* Purpose +* ======= +* +* myDRSCL multiplies an n-element real vector x by the real scalar 1/a. +* This is done without overflow or underflow as long as +* the final result x/a does not overflow or underflow. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of components of the vector x. +* +* SA (input) DOUBLE PRECISION +* The scalar a which is used to divide each component of x. +* SA must be >= 0, or the subroutine will divide by zero. +* +* SX (input/output) DOUBLE PRECISION array, dimension +* (1+(N-1)*abs(INCX)) +* The n-element vector x. +* +* INCX (input) INTEGER +* The increment between successive values of the vector SX. +* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL DONE + DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL xDSCAL +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( N.LE.0 ) + $ RETURN +* +* Get machine parameters +* + SMLNUM = myDLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM + + CALL myDLABAD( SMLNUM, BIGNUM ) +* +* Initialize the denominator to SA and the numerator to 1. +* + CDEN = SA + CNUM = ONE +* + 10 CONTINUE + CDEN1 = CDEN*SMLNUM + CNUM1 = CNUM / BIGNUM + IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN +* +* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. +* + MUL = SMLNUM + DONE = .FALSE. + CDEN = CDEN1 + ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN +* +* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. +* + MUL = BIGNUM + DONE = .FALSE. + CNUM = CNUM1 + ELSE +* +* Multiply X by CNUM / CDEN and return. +* + MUL = CNUM / CDEN + DONE = .TRUE. + END IF +* +* Scale the vector X by MUL +* + CALL xDSCAL( N, MUL, SX, INCX ) +* + IF( .NOT.DONE ) + $ GO TO 10 +* + RETURN +* +* End of myDRSCL +* + END + subroutine xDSCAL(n,da,dx,incx) +c +c scales a vector by a constant. +c uses unrolled loops for increment equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision da,dx(*) + integer i,incx,m,mp1,n,nincx +c + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dx(i) = da*dx(i) + 10 continue + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dx(i) = da*dx(i) + 30 continue + if( n .lt. 5 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dx(i) = da*dx(i) + dx(i + 1) = da*dx(i + 1) + dx(i + 2) = da*dx(i + 2) + dx(i + 3) = da*dx(i + 3) + dx(i + 4) = da*dx(i + 4) + 50 continue + return + end + subroutine myDSWAP (n,dx,incx,dy,incy) +c +c interchanges two vectors. +c uses unrolled loops for increments equal one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments not equal +c to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dx(ix) + dx(ix) = dy(iy) + dy(iy) = dtemp + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,3) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + 30 continue + if( n .lt. 3 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,3 + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + dtemp = dx(i + 1) + dx(i + 1) = dy(i + 1) + dy(i + 1) = dtemp + dtemp = dx(i + 2) + dx(i + 2) = dy(i + 2) + dy(i + 2) = dtemp + 50 continue + return + end + + SUBROUTINE myDTRSM (SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, + $ B, LDB) +* .. Scalar Arguments .. + CHARACTER*1 SIDE, UPLO, TRANSA, DIAG + INTEGER M, N, LDA, LDB + DOUBLE PRECISION ALPHA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* myDTRSM solves one of the matrix equations +* +* op( A )*X = alpha*B, or X*op( A ) = alpha*B, +* +* where alpha is a scalar, X and B are m by n matrices, A is a unit, or +* non-unit, upper or lower triangular matrix and op( A ) is one of +* +* op( A ) = A or op( A ) = A'. +* +* The matrix X is overwritten on B. +* +* Parameters +* ========== +* +* SIDE - CHARACTER*1. +* On entry, SIDE specifies whether op( A ) appears on the left +* or right of X as follows: +* +* SIDE = 'L' or 'l' op( A )*X = alpha*B. +* +* SIDE = 'R' or 'r' X*op( A ) = alpha*B. +* +* Unchanged on exit. +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix A is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n' op( A ) = A. +* +* TRANSA = 'T' or 't' op( A ) = A'. +* +* TRANSA = 'C' or 'c' op( A ) = A'. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit triangular +* as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of B. M must be at +* least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of B. N must be +* at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. When alpha is +* zero then A is not referenced and B need not be set before +* entry. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m +* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. +* Before entry with UPLO = 'U' or 'u', the leading k by k +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading k by k +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When SIDE = 'L' or 'l' then +* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' +* then LDA must be at least max( 1, n ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). +* Before entry, the leading m by n part of the array B must +* contain the right-hand side matrix B, and on exit is +* overwritten by the solution matrix X. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. LDB must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL LSIDE, NOUNIT, UPPER + INTEGER I, INFO, J, K, NROWA + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + LSIDE = myLSAME( SIDE , 'L' ) + IF( LSIDE )THEN + NROWA = M + ELSE + NROWA = N + END IF + NOUNIT = myLSAME( DIAG , 'N' ) + UPPER = myLSAME( UPLO , 'U' ) +* + INFO = 0 + IF( ( .NOT.LSIDE ).AND. + $ ( .NOT.myLSAME( SIDE , 'R' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.UPPER ).AND. + $ ( .NOT.myLSAME( UPLO , 'L' ) ) )THEN + INFO = 2 + ELSE IF( ( .NOT.myLSAME( TRANSA, 'N' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'T' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'C' ) ) )THEN + INFO = 3 + ELSE IF( ( .NOT.myLSAME( DIAG , 'U' ) ).AND. + $ ( .NOT.myLSAME( DIAG , 'N' ) ) )THEN + INFO = 4 + ELSE IF( M .LT.0 )THEN + INFO = 5 + ELSE IF( N .LT.0 )THEN + INFO = 6 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 9 + ELSE IF( LDB.LT.MAX( 1, M ) )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DTRSM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* +* And when alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + B( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + RETURN + END IF +* +* Start the operations. +* + IF( LSIDE )THEN + IF( myLSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*inv( A )*B. +* + IF( UPPER )THEN + DO 60, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 30, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 30 CONTINUE + END IF + DO 50, K = M, 1, -1 + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 40, I = 1, K - 1 + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 40 CONTINUE + END IF + 50 CONTINUE + 60 CONTINUE + ELSE + DO 100, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 70, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 70 CONTINUE + END IF + DO 90 K = 1, M + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 80, I = K + 1, M + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 80 CONTINUE + END IF + 90 CONTINUE + 100 CONTINUE + END IF + ELSE +* +* Form B := alpha*inv( A' )*B. +* + IF( UPPER )THEN + DO 130, J = 1, N + DO 120, I = 1, M + TEMP = ALPHA*B( I, J ) + DO 110, K = 1, I - 1 + TEMP = TEMP - A( K, I )*B( K, J ) + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 120 CONTINUE + 130 CONTINUE + ELSE + DO 160, J = 1, N + DO 150, I = M, 1, -1 + TEMP = ALPHA*B( I, J ) + DO 140, K = I + 1, M + TEMP = TEMP - A( K, I )*B( K, J ) + 140 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 150 CONTINUE + 160 CONTINUE + END IF + END IF + ELSE + IF( myLSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*B*inv( A ). +* + IF( UPPER )THEN + DO 210, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 170, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 170 CONTINUE + END IF + DO 190, K = 1, J - 1 + IF( A( K, J ).NE.ZERO )THEN + DO 180, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 180 CONTINUE + END IF + 190 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 200, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 200 CONTINUE + END IF + 210 CONTINUE + ELSE + DO 260, J = N, 1, -1 + IF( ALPHA.NE.ONE )THEN + DO 220, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 220 CONTINUE + END IF + DO 240, K = J + 1, N + IF( A( K, J ).NE.ZERO )THEN + DO 230, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 230 CONTINUE + END IF + 240 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 250, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 250 CONTINUE + END IF + 260 CONTINUE + END IF + ELSE +* +* Form B := alpha*B*inv( A' ). +* + IF( UPPER )THEN + DO 310, K = N, 1, -1 + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 270, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 270 CONTINUE + END IF + DO 290, J = 1, K - 1 + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 280, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 280 CONTINUE + END IF + 290 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 300, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 300 CONTINUE + END IF + 310 CONTINUE + ELSE + DO 360, K = 1, N + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 320, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 320 CONTINUE + END IF + DO 340, J = K + 1, N + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 330, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 330 CONTINUE + END IF + 340 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 350, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 350 CONTINUE + END IF + 360 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of myDTRSM . +* + END + SUBROUTINE myDTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) +* .. Scalar Arguments .. + INTEGER INCX, LDA, N + CHARACTER*1 DIAG, TRANS, UPLO +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDTRSV solves one of the systems of equations +* +* A*x = b, or A'*x = b, +* +* where b and x are n element vectors and A is an n by n unit, or +* non-unit, upper or lower triangular matrix. +* +* No test for singularity or near-singularity is included in this +* routine. Such tests must be performed before calling this routine. +* +* Parameters +* ========== +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the equations to be solved as +* follows: +* +* TRANS = 'N' or 'n' A*x = b. +* +* TRANS = 'T' or 't' A'*x = b. +* +* TRANS = 'C' or 'c' A'*x = b. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit +* triangular as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the order of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry with UPLO = 'U' or 'u', the leading n by n +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading n by n +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, n ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the n +* element right-hand side vector b. On exit, X is overwritten +* with the solution vector x. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JX, KX + LOGICAL NOUNIT +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.myLSAME( UPLO , 'U' ).AND. + $ .NOT.myLSAME( UPLO , 'L' ) )THEN + INFO = 1 + ELSE IF( .NOT.myLSAME( TRANS, 'N' ).AND. + $ .NOT.myLSAME( TRANS, 'T' ).AND. + $ .NOT.myLSAME( TRANS, 'C' ) )THEN + INFO = 2 + ELSE IF( .NOT.myLSAME( DIAG , 'U' ).AND. + $ .NOT.myLSAME( DIAG , 'N' ) )THEN + INFO = 3 + ELSE IF( N.LT.0 )THEN + INFO = 4 + ELSE IF( LDA.LT.MAX( 1, N ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DTRSV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* + NOUNIT = myLSAME( DIAG, 'N' ) +* +* Set up the start point in X if the increment is not unity. This +* will be ( N - 1 )*INCX too small for descending loops. +* + IF( INCX.LE.0 )THEN + KX = 1 - ( N - 1 )*INCX + ELSE IF( INCX.NE.1 )THEN + KX = 1 + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( myLSAME( TRANS, 'N' ) )THEN +* +* Form x := inv( A )*x. +* + IF( myLSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 20, J = N, 1, -1 + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 10, I = J - 1, 1, -1 + X( I ) = X( I ) - TEMP*A( I, J ) + 10 CONTINUE + END IF + 20 CONTINUE + ELSE + JX = KX + ( N - 1 )*INCX + DO 40, J = N, 1, -1 + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 30, I = J - 1, 1, -1 + IX = IX - INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 30 CONTINUE + END IF + JX = JX - INCX + 40 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 60, J = 1, N + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 50, I = J + 1, N + X( I ) = X( I ) - TEMP*A( I, J ) + 50 CONTINUE + END IF + 60 CONTINUE + ELSE + JX = KX + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 70, I = J + 1, N + IX = IX + INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + END IF + ELSE +* +* Form x := inv( A' )*x. +* + IF( myLSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = X( J ) + DO 90, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( I ) + 90 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 100 CONTINUE + ELSE + JX = KX + DO 120, J = 1, N + TEMP = X( JX ) + IX = KX + DO 110, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX + INCX + 120 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 140, J = N, 1, -1 + TEMP = X( J ) + DO 130, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( I ) + 130 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 140 CONTINUE + ELSE + KX = KX + ( N - 1 )*INCX + JX = KX + DO 160, J = N, 1, -1 + TEMP = X( JX ) + IX = KX + DO 150, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX - INCX + 150 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX - INCX + 160 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of myDTRSV . +* + END + + integer function JDAMAX(n,dx,incx) +c +c finds the index of element having max. absolute value. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dmax + integer i,incx,ix,n +c + JDAMAX = 0 + if( n.lt.1 .or. incx.le.0 ) return + JDAMAX = 1 + if(n.eq.1)return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + ix = 1 + dmax = dabs(dx(1)) + ix = ix + incx + do 10 i = 2,n + if(dabs(dx(ix)).le.dmax) go to 5 + JDAMAX = i + dmax = dabs(dx(ix)) + 5 ix = ix + incx + 10 continue + return +c +c code for increment equal to 1 +c + 20 dmax = dabs(dx(1)) + do 30 i = 2,n + if(dabs(dx(i)).le.dmax) go to 30 + JDAMAX = i + dmax = dabs(dx(i)) + 30 continue + return + end + + INTEGER FUNCTION myIEEECK( ISPEC, ZERO, ONE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1998 +* +* .. Scalar Arguments .. + INTEGER ISPEC + REAL ONE, ZERO +* .. +* +* Purpose +* ======= +* +* myIEEECK is called from the ILAENV to verify that Infinity and +* possibly NaN arithmetic is safe (i.e. will not trap). +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies whether to test just for inifinity arithmetic +* or whether to test for infinity and NaN arithmetic. +* = 0: Verify infinity arithmetic only. +* = 1: Verify infinity and NaN arithmetic. +* +* ZERO (input) REAL +* Must contain the value 0.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* ONE (input) REAL +* Must contain the value 1.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* RETURN VALUE: INTEGER +* = 0: Arithmetic failed to produce the correct answers +* = 1: Arithmetic produced the correct answers +* +* .. Local Scalars .. + REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, + $ NEGZRO, NEWZRO, POSINF +* .. +* .. Executable Statements .. + myIEEECK = 1 +* + POSINF = ONE / ZERO + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = -ONE / ZERO + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGZRO = ONE / ( NEGINF+ONE ) + IF( NEGZRO.NE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = ONE / NEGZRO + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEWZRO = NEGZRO + ZERO + IF( NEWZRO.NE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + POSINF = ONE / NEWZRO + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = NEGINF*POSINF + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + POSINF = POSINF*POSINF + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* +* +* +* +* Return if we were only asked to check infinity arithmetic +* + IF( ISPEC.EQ.0 ) + $ RETURN +* + NAN1 = POSINF + NEGINF +* + NAN2 = POSINF / NEGINF +* + NAN3 = POSINF / POSINF +* + NAN4 = POSINF*ZERO +* + NAN5 = NEGINF*NEGZRO +* + NAN6 = NAN5*0.0 +* + IF( NAN1.EQ.NAN1 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN2.EQ.NAN2 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN3.EQ.NAN3 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN4.EQ.NAN4 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN5.EQ.NAN5 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN6.EQ.NAN6 ) THEN + myIEEECK = 0 + RETURN + END IF +* + RETURN + END + + INTEGER FUNCTION myILAENV( ISPEC, NAME, OPTS, N1, N2, N3, + $ N4 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER*( * ) NAME, OPTS + INTEGER ISPEC, N1, N2, N3, N4 +* .. +* +* Purpose +* ======= +* +* ILAENV is called from the LAPACK routines to choose problem-dependent +* parameters for the local environment. See ISPEC for a description of +* the parameters. +* +* This version provides a set of parameters which should give good, +* but not optimal, performance on many of the currently available +* computers. Users are encouraged to modify this subroutine to set +* the tuning parameters for their particular machine using the option +* and problem size information in the arguments. +* +* This routine will not function correctly if it is converted to all +* lower case. Converting it to all upper case is allowed. +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies the parameter to be returned as the value of +* ILAENV. +* = 1: the optimal blocksize; if this value is 1, an unblocked +* algorithm will give the best performance. +* = 2: the minimum block size for which the block routine +* should be used; if the usable block size is less than +* this value, an unblocked routine should be used. +* = 3: the crossover point (in a block routine, for N less +* than this value, an unblocked routine should be used) +* = 4: the number of shifts, used in the nonsymmetric +* eigenvalue routines +* = 5: the minimum column dimension for blocking to be used; +* rectangular blocks must have dimension at least k by m, +* where k is given by ILAENV(2,...) and m by ILAENV(5,...) +* = 6: the crossover point for the SVD (when reducing an m by n +* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds +* this value, a QR factorization is used first to reduce +* the matrix to a triangular form.) +* = 7: the number of processors +* = 8: the crossover point for the multishift QR and QZ methods +* for nonsymmetric eigenvalue problems. +* = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* =10: ieee NaN arithmetic can be trusted not to trap +* =11: infinity arithmetic can be trusted not to trap +* +* NAME (input) CHARACTER*(*) +* The name of the calling subroutine, in either upper case or +* lower case. +* +* OPTS (input) CHARACTER*(*) +* The character options to the subroutine NAME, concatenated +* into a single character string. For example, UPLO = 'U', +* TRANS = 'T', and DIAG = 'N' for a triangular routine would +* be specified as OPTS = 'UTN'. +* +* N1 (input) INTEGER +* N2 (input) INTEGER +* N3 (input) INTEGER +* N4 (input) INTEGER +* Problem dimensions for the subroutine NAME; these may not all +* be required. +* +* (ILAENV) (output) INTEGER +* >= 0: the value of the parameter specified by ISPEC +* < 0: if ILAENV = -k, the k-th argument had an illegal value. +* +* Further Details +* =============== +* +* The following conventions have been used when calling ILAENV from the +* LAPACK routines: +* 1) OPTS is a concatenation of all of the character options to +* subroutine NAME, in the same order that they appear in the +* argument list for NAME, even if they are not used in determining +* the value of the parameter specified by ISPEC. +* 2) The problem dimensions N1, N2, N3, N4 are specified in the order +* that they appear in the argument list for NAME. N1 is used +* first, N2 second, and so on, and unused problem dimensions are +* passed a value of -1. +* 3) The parameter value returned by ILAENV is checked for validity in +* the calling subroutine. For example, ILAENV is used to retrieve +* the optimal blocksize for STRTRI as follows: +* +* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) +* IF( NB.LE.1 ) NB = MAX( 1, N ) +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL CNAME, SNAME + CHARACTER*1 C1 + CHARACTER*2 C2, C4 + CHARACTER*3 C3 + CHARACTER*6 SUBNAM + INTEGER I, IC, IZ, NB, NBMIN, NX +* .. +* .. Intrinsic Functions .. + INTRINSIC CHAR, ICHAR, INT, MIN, REAL +* .. +* .. External Functions .. + INTEGER myIEEECK + EXTERNAL myIEEECK +* .. +* .. Executable Statements .. +* + GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, + $ 1100 ) ISPEC +* +* Invalid value for ISPEC +* + myILAENV = -1 + RETURN +* + 100 CONTINUE +* +* Convert NAME to upper case if the first character is lower case. +* + myILAENV = 1 + SUBNAM = NAME + IC = ICHAR( SUBNAM( 1:1 ) ) + IZ = ICHAR( 'Z' ) + IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN +* +* ASCII character set +* + IF( IC.GE.97 .AND. IC.LE.122 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 10 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.97 .AND. IC.LE.122 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 10 CONTINUE + END IF +* + ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN +* +* EBCDIC character set +* + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN + SUBNAM( 1:1 ) = CHAR( IC+64 ) + DO 20 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) + $ SUBNAM( I:I ) = CHAR( IC+64 ) + 20 CONTINUE + END IF +* + ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN +* +* Prime machines: ASCII+128 +* + IF( IC.GE.225 .AND. IC.LE.250 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 30 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.225 .AND. IC.LE.250 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 30 CONTINUE + END IF + END IF +* + C1 = SUBNAM( 1:1 ) + SNAME = C1.EQ.'S' .OR. C1.EQ.'D' + CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' + IF( .NOT.( CNAME .OR. SNAME ) ) + $ RETURN + C2 = SUBNAM( 2:3 ) + C3 = SUBNAM( 4:6 ) + C4 = C3( 2:3 ) +* + GO TO ( 110, 200, 300 ) ISPEC +* + 110 CONTINUE +* +* ISPEC = 1: block size +* +* In these examples, separate code is provided for setting NB for +* real and complex. We assume that NB will take the same value in +* single or double precision. +* + NB = 1 +* + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'PO' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRF' ) THEN + NB = 64 + ELSE IF( C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( C2.EQ.'GB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'PB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'TR' ) THEN + IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'LA' ) THEN + IF( C3.EQ.'UUM' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN + IF( C3.EQ.'EBZ' ) THEN + NB = 1 + END IF + END IF + myILAENV = NB + RETURN +* + 200 CONTINUE +* +* ISPEC = 2: minimum block size +* + NBMIN = 2 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NBMIN = 8 + ELSE + NBMIN = 8 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + END IF + myILAENV = NBMIN + RETURN +* + 300 CONTINUE +* +* ISPEC = 3: crossover point +* + NX = 0 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + END IF + myILAENV = NX + RETURN +* + 400 CONTINUE +* +* ISPEC = 4: number of shifts (used by xHSEQR) +* + myILAENV = 6 + RETURN +* + 500 CONTINUE +* +* ISPEC = 5: minimum column dimension (not used) +* + myILAENV = 2 + RETURN +* + 600 CONTINUE +* +* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) +* + myILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) + RETURN +* + 700 CONTINUE +* +* ISPEC = 7: number of processors (not used) +* + myILAENV = 1 + RETURN +* + 800 CONTINUE +* +* ISPEC = 8: crossover point for multishift (used by xHSEQR) +* + myILAENV = 50 + RETURN +* + 900 CONTINUE +* +* ISPEC = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* + myILAENV = 25 + RETURN +* + 1000 CONTINUE +* +* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap +* +C myILAENV = 0 + myILAENV = 1 + IF(myILAENV.EQ.1 ) THEN + myILAENV = myIEEECK( 0, 0.0, 1.0 ) + END IF + RETURN +* + 1100 CONTINUE +* +* ISPEC = 11: infinity arithmetic can be trusted not to trap +* +C myILAENV = 0 + myILAENV = 1 + IF(myILAENV.EQ.1 ) THEN + myILAENV = myIEEECK( 1, 0.0, 1.0 ) + END IF + RETURN +* +* End of ILAENV +* + END + + LOGICAL FUNCTION myLSAME( CA, CB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER CA, CB +* .. +* +* Purpose +* ======= +* +* myLSAME returns .TRUE. if CA is the same letter as CB regardless of +* case. +* +* Arguments +* ========= +* +* CA (input) CHARACTER*1 +* CB (input) CHARACTER*1 +* CA and CB specify the single characters to be compared. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC ICHAR +* .. +* .. Local Scalars .. + INTEGER INTA, INTB, ZCODE +* .. +* .. Executable Statements .. +* +* Test if the characters are equal +* + myLSAME = CA.EQ.CB + IF( myLSAME ) + $ RETURN +* +* Now test for equivalence if both characters are alphabetic. +* + ZCODE = ICHAR( 'Z' ) +* +* Use 'Z' rather than 'A' so that ASCII can be detected on Prime +* machines, on which ICHAR returns a value with bit 8 set. +* ICHAR('A') on Prime machines returns 193 which is the same as +* ICHAR('A') on an EBCDIC machine. +* + INTA = ICHAR( CA ) + INTB = ICHAR( CB ) +* + IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN +* +* ASCII is assumed - ZCODE is the ASCII code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 + IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 +* + ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN +* +* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.129 .AND. INTA.LE.137 .OR. + $ INTA.GE.145 .AND. INTA.LE.153 .OR. + $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 + IF( INTB.GE.129 .AND. INTB.LE.137 .OR. + $ INTB.GE.145 .AND. INTB.LE.153 .OR. + $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 +* + ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN +* +* ASCII is assumed, on Prime machines - ZCODE is the ASCII code +* plus 128 of either lower or upper case 'Z'. +* + IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 + IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 + END IF + myLSAME = INTA.EQ.INTB +* +* RETURN +* +* End of myLSAME +* + END + SUBROUTINE myXERBLA( SRNAME, INFO ) +* +* -- LAPACK auxiliary routine (preliminary version) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER*6 SRNAME + INTEGER INFO +* .. +* +* Purpose +* ======= +* +* myXERBLA is an error handler for the LAPACK routines. +* It is called by an LAPACK routine if an input parameter has an +* invalid value. A message is printed and execution stops. +* +* Installers may consider modifying the STOP statement in order to +* call system-specific exception-handling facilities. +* +* Arguments +* ========= +* +* SRNAME (input) CHARACTER*6 +* The name of the routine which called myXERBLA. +* +* INFO (input) INTEGER +* The position of the invalid parameter in the parameter list +* of the calling routine. +* +* + WRITE( *, FMT = 9999 )SRNAME, INFO +* + STOP +* + 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', + $ 'an illegal value' ) +* +* End of myXERBLA +* + END diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index d801e72..48b6511 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -1,8551 +1,8509 @@ -#include -#include -#include -#include -//#include "/usr/local/rsi/idl/external/export.h" -#include "export.h" -#include -#include -#include "platform.h" -#include "sme_synth_faster.h" -//#include - -/* DLL export defintion */ - -#ifdef BUILDING_SME_WIN_DLL - #define SME_DLL __declspec(dllexport) -#else - #define SME_DLL -#endif - -/* Constants */ - -#define MAX_OUT_LEN 511 -static char result[MAX_OUT_LEN +1]; /* leave a space for a '\0' */ - -#define MAX_ELEM 100 -#define MOSIZE 288 -#define MUSIZE 77 - -#define PI 3.14159265358979e0 -#define SQRTPI 1.7724538509e0 -#define CLIGHT 2.99792458e18 -#define CLIGHTcm 2.99792458e10 - -#define pow10(x) exp(2.30258509299405e0*(x)) -#define min(a,b) (((a)<(b))?(a):(b)) -#define max(a,b) (((a)>(b))?(a):(b)) -#define round(x) (x >= 0)?(int)(x+0.5):(int)(x-0.5) - - - -//typedef int IDL_STRING_SLEN_T; -//#define IDL_STRING_MAX_SLEN 2147483647 - - -//typedef short IDL_STRING_SLEN_T; -//#define IDL_STRING_MAX_SLEN 65534 - - -//typedef struct { /* Define string descriptor */ -// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ -// short stype; /* type of string, static or dynamic */ -// char *s; /* Addr of string */ -//} IDL_STRING; - -/* Useful data */ - -float ABUND[MAX_ELEM]; -/* = -{0, 0.911,-1.0506,-10.88,-10.89,-9.44, -3.48, -3.99, -3.11, -7.48, -3.95, - -5.71, -4.46, -5.57, -4.49, -6.59, -4.83, -6.54, -5.48, -6.82, -5.68, - -8.94, -7.05, -8.04, -6.37, -6.65, -4.37, -7.12, -5.79, -7.83, -7.44, - -9.16, -8.63, -9.67, -8.69, -9.41, -8.81, -9.44, -9.14, -9.80, -9.54, - -10.62,-10.12,-20.00,-10.20,-10.92,-10.35,-11.10,-10.18,-10.58,-10.04, - -11.04, -9.80,-10.53, -9.81,-10.92, -9.91,-10.82,-10.49,-11.33,-10.54, - -20.00,-11.04,-11.53,-10.92,-11.94,-10.94,-11.78,-11.11,-12.04,-10.96, - -11.28,-11.16,-11.91,-10.93,-11.77,-10.59,-10.69,-10.24,-11.03,-10.95, - -11.14,-10.19,-11.33,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-11.92, - -20.00,-12.51,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00}; - "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", -{0, 12.00, 10.99, 1.16, 1.15, 2.60, 8.55, 7.97, 8.87, 4.56, 8.08, - "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", - 6.33, 7.58, 6.47, 7.55, 5.45, 7.33, 5.50, 6.52, 5.12, 6.36, - "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", - 3.17, 5.02, 4.00, 5.67, 5.39, 7.50, 4.92, 6.25, 4.21, 4.60, - "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", - 2.88, 3.41, 2.37, 3.38, 2.63, 3.23, 2.60, 2.97, 2.24, 2.60, - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", - 1.42, 1.92, -8.00, 1.84, 1.12, 1.69, 0.94, 1.77, 1.66, 2.00, - "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - 1.00, 2.24, 1.51, 2.23, 1.13, 2.13, 1.17, 1.58, 0.71, 1.50, - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", - -8.00, 1.01, 0.51, 1.12, -0.10, 1.14, 0.26, 0.93, 0.00, 1.08, - "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", - 0.76, 0.88, -0.13, 1.11, 0.28, 1.45, 1.35, 1.80, 1.01, 1.17, - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", - 0.09, 1.95, 0.71, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, 0.09, - "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es", "TiO" - -8.00, -0.47, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00}; -*/ -float AMASS[MAX_ELEM]={0., - 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, - 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, - 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, - 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, - 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, - 92.906, 95.940, 98.906,101.070,102.905,106.400,107.868,112.400, - 114.820,118.690,121.750,127.600,126.905,131.300,132.905,137.340, - 138.906,140.120,140.908,144.240,146.000,150.400,151.960,157.250, - 158.925,162.500,164.930,167.260,168.934,170.040,174.970,178.490, - 180.948,183.850,186.200,190.200,192.200,195.090,196.967,200.590, - 204.370,207.190,208.981,210.000,210.000,222.000,223.000,226.025, - 227.000,232.038,230.040,238.029,237.048,242.000,242.000,245.000, - 248.000,252.000,253.000}; -char ELEMEN[MAX_ELEM][3]={" ", - "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", - "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", - "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", - "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", - "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", - "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", - "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; - -/* Global static variables and arrays */ - -short IFOP[20]; -double **ATOTAL; -short NRHOX, NRHOX_allocated; - -/* IMPORTANT NOTE - - The internal notation for the model mode is inconsistent with - the krz convention (in the krz 0 is RHOX and 1 is TAU): - - MOTYPE==0 means depth scale is "Tau", plane-parralel - MOTYPE==1 means depth scale is "Rhox", plane-parralel - MOTYPE==3 means depth scale is "RhoX", spherical - MOTYPE==-1 fake value used with the call to OPMTRX get just - just the line opacities -*/ -short MOTYPE; - -double TEFF, GRAV, WLSTD, RADIUS; -int NumberSpectralSegments, NLINES, NWAVE_C=0, *INDX_C=NULL; -double WFIRST, WLAST; -int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, - IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, - IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; - -/* Global pointers for dynamically allocated arrays */ - -double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], - RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; -double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; -double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], - AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], - SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], - AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; -double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; -double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; -float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; -double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; - -double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; -double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; -double LTE_b[MOSIZE]; -double **BNLTE_low, **BNLTE_upp; -int allocated_NLTE_lines=0; -float **FRACT=NULL, **PARTITION_FUNCTIONS=NULL, - *POTION=NULL, *MOLWEIGHT=NULL; -short *MARK=NULL, *AUTOION=NULL, *IDHEL=NULL; -int *ION=NULL, *ANSTEE=NULL; -double *WLCENT=NULL, *EXCIT=NULL, *GF=NULL, - *GAMRAD=NULL, *GAMQST=NULL, *GAMVW=NULL, *ALMAX=NULL, - *Wlim_left=NULL, *Wlim_right=NULL, VW_scale; -char *SPLIST=NULL, *spname=NULL; -int *SPINDEX=NULL; -char PATH[512]; -int PATHLEN=0, change_byte_order=0; - -/* Default OK response */ - -const char OK_response='\0'; - -/* Consistency flags */ - -short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, - flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, - initNLTE=0, *flagNLTE; - -short debug_print; - -/* Timing variables */ -time_t t_op=0, t_rt=0, t_tot=0; - - -/* FREE macro to avoid freeing empty pointers - The second version below can be used to trace any attempts to - to do such a terrible thing! */ - -//#define CALLOC(ptr, varlen, vartype) \ -// if(ptr!=NULL) \ -// { \ -// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ -// exit(99); \ -// } \ -// ptr=(vartype*)calloc(varlen, sizeof(vartype)); - -//#define FREE(ptr) \ -// if(ptr!=NULL) \ -// { \ -// free((char *)ptr); ptr=NULL; \ -// } \ -// else \ -// { \ -// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ -// exit(98); \ -// } - -#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) - -#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} - -/* Modules */ - -void ALAM(double *); -void CONTOP(double, double *); -void HOP(double *, int, int); -void H2PLOP(double *, int, int); -void HMINOP(double *, int, int); -void HMINOP_old(double *, int, int); -void HRAYOP(double *, int); -void HE1OP(double *, int, int); -void HE1OP_new(double *, int, int); -void HE2OP(double *, int, int); -void HEMIOP(double *, int); -void HERAOP(double *, int); -void COOLOP(double *); -double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); -double C1OP_new(int), MG1OP_new(int); -double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); - -void LUKEOP(double *); -void HOTOP(double *); -void ELECOP(double *); -void H2RAOP(double *, int); -int RKINTS(double *, int, double, double, double *, double *, double *, - int, int &, double *, short); -int RKINTS_sph(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, - double *, double *, double *, int, int &, - double *, short, int grazing[]); -double FCINTG(double, double, double *); -void TBINTG(int, double *, double *, double *, double *); -void TBINTG_sph(int, double *, double *, double *, double *, int); -void CENTERINTG(double *, int, int, double *, double *); -void LINEOPAC(int); -void OPMTRX(double, double *, double *, double *, double *, int, int); -void OPMTRXn(double, double *, double *, double *); -void OPMTRX1(int, double *); -int Contrib_PP(double *, int, double, double, double *, double *, - int, int &, double *, short); -int Contrib_SPH(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, - double *, double *, int, int &, double *, short, int grazing[]); -void Contrib_Intens_PP(int, double *, double *, double *, double *); -void Contrib_Intens_SPH(int, double *, double *, double *, double *, int); -void GAMHE(short, double, double, double, double &, double &); -double HFNM(int, int); -double VCSE1F(double); -double VACAIR(double); -double SOFBET(double, double, int, int); - -/* EOS FORTRAN routines */ - -extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, - double *, int &); -extern "C" int eqcount_(char [][3], char *, int *, int &, int &, int &, int, int); -extern "C" int eqlist_(float *, char [][3], char *, int *, int *, char *, int &, - int &, int &, int &, int, int, int); - -extern "C" void eqstat_(int &, float &, float &, float &, float *, char [][3], - float *, int &, int *, char *, float *, float *, float *, - float *, int &, int &, float &, float &, float &, int &, - int, int); -extern "C" void eqpf_(float &, float &, float &, float *, char [][3], - float *, int &, char *, int &, float *, int, int); - -/* H-lines FORTRAN routines */ - -extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, - float &, float &, float &); -extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, - float &, float &, float &, float &, char *, int *, - int *); - -/* IDL entry points */ - -extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ -extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]); /* Get path to SME library */ -extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ -extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]); /* Set van der Waals scaling factor */ -extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]); /* Set flag for H2 molecule */ -extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]); /* Clear flag for H2 molecule */ -extern "C" char const * SME_DLL InputLineList(int n, void *arg[]); /* Read in line list */ -extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]); /* Return line list */ -extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]); /* Change line list parameters */ -extern "C" char const * SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ -extern "C" char const * SME_DLL InputDepartureCoefficients(int n, void *arg[]); -extern "C" char const * SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for - specific line */ -extern "C" char const * SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ -extern "C" char const * SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ -extern "C" char const * SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ -extern "C" char const * SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ -extern "C" char const * SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ -extern "C" char const * SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ -extern "C" char const * SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ -extern "C" char const * SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ -extern "C" char const * SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ -extern "C" char const * SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ -extern "C" char const * SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ -extern "C" char const * SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ -extern "C" char const * SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ -extern "C" char const * SME_DLL Contribution_functions(int n, void *arg[]); /*Compute the contribution functions */ - -/* Code */ - -char *ByteSwap(char *s, int n) -{ - char c; int i, j; - - for(i=0, j=n-1; i=i; j--) if(isspace(s[j])) s[j]='\0'; - return s+i; -} - -int compress(char *target, char *source) -{ -/* - This funcion copies string "source" to string "target" elliminating - all white spaces (space, tab, NL). All other characters are moved to - the left, so normally "target" has the same or smaller length than - source. - "compress" returns the length of the compressed string. - - Author: N.Piskunov - - LAST UPDATE: October 24, 1994 - C++ Version: October 25, 1994 -*/ - int s=0, t=0; - do if(!isspace(source[s])) target[t++]=source[s]; while(source[s++] != '\0'); - return t-1; -} - -extern "C" int SME_DLL GetNLINES() -{ - return NLINES; -} - -extern "C" short SME_DLL GetNRHOX() -{ - return NRHOX; -} - -extern "C" char *SME_DLL GetSPNAME() -{ - return spname; -} - -extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Return SME library version */ -{ - sprintf(result, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); - return result; -} - -extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) -{ - sprintf(result, "%s", PATH); - return result; -} - -extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ -{ - snprintf(result, 511, "SME Library version: 6.11, February 2025, %s", PLATFORM); - - return result; -} - -extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]) /* Return SME library version */ -{ - PATHLEN=0; - if(n==1) - { - PATHLEN=(*(IDL_STRING *)arg[0]).slen; - strncpy(PATH,(*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ - PATH[PATHLEN]='\0'; - change_byte_order=1; - change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ - return &OK_response; - } - strncpy(result, "No path was specified", 511); - return result; -} - -extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ -{ - int i; - - if(n<2) {strncpy(result, "Only one argument found", 511); return result;} - if(flagWLRANGE) - { - if(fabs(WFIRST- *(double *)arg[0])<1.e-3 && - fabs(WLAST - *(double *)arg[1])<1.e-3) return &OK_response; - } - WFIRST=*(double *)arg[0]; - WLAST =*(double *)arg[1]; - if(WFIRST>=WLAST || WFIRST<=0.0 || WLAST<=0.) - { - flagWLRANGE=0; - strncpy(result, "Wrong wavelength range", 511); - return result; - } - else - { - flagWLRANGE=1; - flagCONTIN=0; - return &OK_response; - } -} - -extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ -{ - if(n<1) {strncpy(result, "Not enough arguments", 511); return result;} - VW_scale=*(double *)arg[0]; VW_scale=fabs(VW_scale); - return &OK_response; -} - -extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ -{ - flagH2broad=1; - return &OK_response; -} - -extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ -{ - flagH2broad=0; - return &OK_response; -} - -extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ -{ - short l; - int LINE, i; - IDL_STRING *a0; - double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; -/* FILE *file11; */ -/* - NLINES - NUMBERS OF SPECTRAL LINES; - For each line: - ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) - WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); - EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; - GFLOG - log(GF); - GAMRAD - RADIATION DAMPING (C1); - GAMQST - QUADRATIC STARK DUMPING (C4); - GAMVW - VAN DER WAALS DUMPING (C6); -*/ - if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} - if(flagLINELIST) - { - if(spname !=NULL) FREE(spname); - if(SPINDEX!=NULL) FREE(SPINDEX); - if(ION !=NULL) FREE(ION); - if(MARK !=NULL) FREE(MARK); - if(AUTOION!=NULL) FREE(AUTOION); - if(WLCENT !=NULL) FREE(WLCENT); - if(EXCIT !=NULL) FREE(EXCIT); - if(GF !=NULL) FREE(GF); - if(GAMRAD !=NULL) FREE(GAMRAD); - if(GAMQST !=NULL) FREE(GAMQST); - if(GAMVW !=NULL) FREE(GAMVW); - if(ANSTEE !=NULL) FREE(ANSTEE); - if(IDHEL !=NULL) FREE(IDHEL); - if(ALMAX !=NULL) FREE(ALMAX); - if(Wlim_left !=NULL) FREE(Wlim_left); - if(Wlim_right!=NULL) FREE(Wlim_right); - flagLINELIST=0; - } - - if(lineOPACITIES) - { - for(i=0;ia3[LINE+1]) /* Check that central wavelength are monotoneously increasing */ - { - flagLINELIST=0; - strncpy(result, "Line list is not sorted in wavelength ascending order", 511); - return result; - } - } - -// spname= (char *)calloc(NLINES, 8); -// SPINDEX= (int *)calloc(NLINES, sizeof(int)); -// ION= (int *)calloc(NLINES, sizeof(int)); -// MARK= (short *)calloc(NLINES, sizeof(short)); -// AUTOION= (short *)calloc(NLINES, sizeof(short)); -// WLCENT= (double *)calloc(NLINES, sizeof(double)); -// EXCIT= (double *)calloc(NLINES, sizeof(double)); -// GF= (double *)calloc(NLINES, sizeof(double)); -// GAMRAD= (double *)calloc(NLINES, sizeof(double)); -// GAMQST= (double *)calloc(NLINES, sizeof(double)); -// GAMVW= (double *)calloc(NLINES, sizeof(double)); -// ANSTEE= (int *)calloc(NLINES, sizeof(int)); -// IDHEL = (short *)calloc(NLINES, sizeof(short)); -// ALMAX= (double *)calloc(NLINES, sizeof(double)); -// Wlim_left =(double *)calloc(NLINES, sizeof(double)); -// Wlim_right=(double *)calloc(NLINES, sizeof(double)); - - CALLOC(spname, NLINES*8, char); - CALLOC(SPINDEX, NLINES, int); - CALLOC(ION, NLINES, int); - CALLOC(MARK, NLINES, short); - CALLOC(AUTOION, NLINES, short); - CALLOC(WLCENT, NLINES, double); - CALLOC(EXCIT, NLINES, double); - CALLOC(GF, NLINES, double); - CALLOC(GAMRAD, NLINES, double); - CALLOC(GAMQST, NLINES, double); - CALLOC(GAMVW, NLINES, double); - CALLOC(ANSTEE, NLINES, int); - CALLOC(IDHEL, NLINES, short); - CALLOC(ALMAX, NLINES, double); - CALLOC(Wlim_left, NLINES, double); - CALLOC(Wlim_right, NLINES, double); - - if(Wlim_right==NULL) - { - if(spname !=NULL) - { - FREE(spname); - } - if(SPINDEX!=NULL) FREE(SPINDEX); - if(ION !=NULL) FREE(ION); - if(MARK !=NULL) FREE(MARK); - if(AUTOION!=NULL) FREE(AUTOION); - if(WLCENT !=NULL) FREE(WLCENT); - if(EXCIT !=NULL) FREE(EXCIT); - if(GF !=NULL) FREE(GF); - if(GAMRAD !=NULL) FREE(GAMRAD); - if(GAMQST !=NULL) FREE(GAMQST); - if(GAMVW !=NULL) FREE(GAMVW); - if(ANSTEE !=NULL) FREE(ANSTEE); - if(IDHEL !=NULL) FREE(IDHEL); - if(ALMAX !=NULL) FREE(ALMAX); - if(Wlim_left !=NULL) FREE(Wlim_left); - if(Wlim_right!=NULL) FREE(Wlim_right); - flagLINELIST=0; - strncpy(result, "Not enough memory", 511); - return result; - } - - a0=(IDL_STRING *)arg[1]; /* Pointer to the list of species */ - a1=(double *)arg[2]; /* Setup pointers to line parameters */ - a2=a1+NLINES; - a3=a2+NLINES; - a4=a3+NLINES; - a5=a4+NLINES; - a6=a5+NLINES; - a7=a6+NLINES; - a8=a7+NLINES; - - VW_scale=1; -/* file11=fopen("lines.log","wt"); */ - for(LINE=0; LINE100.) EXCIT[LINE]=EXCIT[LINE]/8065.544; - if(GAMRAD[LINE]<20. && GAMRAD[LINE]>0.) GAMRAD[LINE]=pow10(GAMRAD[LINE]); - GRLG10=0.; - if(GAMRAD[LINE]>0.) GRLG10=log10(GAMRAD[LINE]); - if(strncmp(spname+8*LINE, "H 1", 3)) /* Non-Hydrogen line */ - { - if(GAMQST[LINE]<0.) GAMQST[LINE]=pow10(GAMQST[LINE]); - GSLG10=0.; - if(GAMQST[LINE]>0.) GSLG10=log10(GAMQST[LINE]); - if(GAMVW[LINE] <0.) - { - GAMVW[LINE]=pow10(GAMVW[LINE]); - GWLG10=0.; - if(GAMVW[LINE] >0.) GWLG10=log10(GAMVW[LINE]); - ANSTEE[LINE]=0; - } - else if(GAMVW[LINE]>10.) - { - GWLG10=0.; - ANSTEE[LINE]=1; - } - } - else /* For hydrogen lines GAMQST & GAMVW have special meaning */ - { - int nLO, nUP; - nLO=GSLG10=GAMQST[LINE]; - nUP=GWLG10=GAMVW[LINE]; - if(nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. - { - printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", - WLCENT[LINE]); - printf("n_lower=%d, n_upper=%d\n", nLO, nUP); - MARK[LINE]=2; - } - } - -/* - printf("%10.4f, '%4s', %f, %f, %f, %f, %f %d\n", - WLCENT[LINE],Terminator(spname+8*LINE,8),EXCIT[LINE], - GFLOG,GRLG10,GSLG10,GWLG10,ION[LINE]); -*/ - GF[LINE]=pow10(GFLOG); -// ION[LINE]--; /* ION for neutrals should be 1 */ - } -/* fclose(file11); */ - flagLINELIST=1; - return &OK_response; -} - -extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ -{ - int LINE, Nlines; -/* double GRLG10, GSLG10, GWLG10; */ - double *a1; -/* - NLINES - NUMBERS OF SPECTRAL LINES; - For each line: - GAMRAD - RADIATION DAMPING (C1); - GAMQST - QUADRATIC STARK DUMPING (C4); - GAMVW - VAN DER WAALS DUMPING (C6); -*/ - - if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} - if(!flagLINELIST) {strncpy(result, "No line list", 511); return result;} - Nlines=*(int *)arg[0]; - if(NLINES<1) - { - flagLINELIST=0; - strncpy(result, "No line list", 511); - return result; - } - a1=(double *)arg[1]; - - for(LINE=0; LINE0.)?log10(GAMRAD[LINE]):0.; /* Radiative damping */ - if(strncmp(spname+8*LINE, "H ", 2)) /* Non-Hydrogen line */ - { - a1[6*LINE+4]=(GAMQST[LINE]>0.)?log10(GAMQST[LINE]):0.; /* Stark damping */ - a1[6*LINE+5]=(GAMVW[LINE] >0.&& - GAMVW[LINE]<5.)?log10(GAMVW[LINE]):GAMVW[LINE]; /* Van der Waals damping */ - } - else /* Hydrogen line */ - { - a1[6*LINE+4]=GAMQST[LINE]; /* Stark damping */ - a1[6*LINE+5]=GAMVW[LINE]; /* Van der Waals damping */ - } - } - return &OK_response; -} - -extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ -{ - static char ERRMES[60]; - char tmpname[8]; - short LINE, NUPDTE, *INDEX; - double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; - IDL_STRING *a0; -/* - NUPDTE - NUMBERS OF SPECTRAL LINES; - INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; - For each line: - ION - IONIZATION STAGE (1 - neutral) - WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); - EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; - GFLOG - log(GF); - GAMRAD - RADIATION DAMPING (C1); - GAMQST - QUADRATIC STARK DUMPING (C4); - GAMVW - VAN DER WAALS DUMPING (C6). -*/ - - if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} - if(!flagLINELIST) - { - strncpy(result, "Line list was not set. Cannot update.", 511); - return result; - } - NUPDTE=*(short *)arg[0]; - if(NUPDTE<1) return &OK_response; - - a0=(IDL_STRING *)arg[1]; /* Setup pointers for species */ - a1=(double *)arg[2]; /* Setup pointers to line parameters */ - a2=a1+NUPDTE; - a3=a2+NUPDTE; - a4=a3+NUPDTE; - a5=a4+NUPDTE; - a6=a5+NUPDTE; - a7=a6+NUPDTE; - a8=a7+NUPDTE; - INDEX=(short *)arg[3]; - for(LINE=0; LINE=NLINES) - { - strncpy(result, "Replacement index is out of range", 511); - return result; - } - -/* spname will be passed to FORTRAN, so no trailing - zero's, fixed length padded with spaces instead */ - - memcpy(tmpname, a0[LINE].s, a0[LINE].slen); - if(a0[LINE].slen<8) for(l=a0[LINE].slen; l<8; l++) tmpname[l]=' '; - WW =a3[LINE]; /* Wavelength */ - EXC=a4[LINE]; if(EXC>100.) EXC/=8065.544; /* Excitation */ - -/* Make sure we are talking about the same line. - Check species name and excitation potential */ - - if(strncmp(spname+8*i, tmpname, 8) || fabs(EXC-EXCIT[i])>0.005) - { - snprintf(ERRMES, 59, "Attempt to replace line %d with another line", i); - printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); - printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname+8*i, EXCIT[i], - log10(GF[i])); - return ERRMES; - } - - WLCENT[i]=WW; - GFLOG =a5[LINE]; - GAMRAD[i]=a6[LINE]; - GAMQST[i]=a7[LINE]; - GAMVW[i] =a8[LINE]; - if(GAMRAD[i]<20. && GAMRAD[i]>0.) GAMRAD[i]=pow10(GAMRAD[i]); - GRLG10=0.; - if(GAMRAD[i]>0.) GRLG10=log10(GAMRAD[i]); - if(strncmp(spname+8*i, "H ", 2)) /* Non-Hydrogen line */ - { - if(GAMQST[i]<0.) GAMQST[i]=pow10(GAMQST[i]); - GSLG10=0.; - if(GAMQST[i]>0.) GSLG10=log10(GAMQST[i]); - if(GAMVW[i] <0.) GAMVW[i]=pow10(GAMVW[i]); - GWLG10=0.; - if(GAMVW[i] >0.) GWLG10=log10(GAMVW[i]); - } - else /* For hydrogen lines this parameters have special meaning */ - { - GSLG10=GAMQST[i]; - GWLG10=GAMVW[i]; - } - GF[i]=pow10(GFLOG); - MARK[i]=-1; /* Mark line for is unknown in terms of opacity contribution */ - Wlim_left [i]=max(WLCENT[i]-1000., 0.); /* Initialize line contribution limits */ - Wlim_right[i]=min(WLCENT[i]+1000., 20000000.); - } - return &OK_response; -} - -/* TWO TYPES OF INTERPOLATION (SEE COMMENTS IN "RATIO") */ - -//#define XINTEF(UU,VV,WW) VV+(VV-UU)*DTAU1+(WW-VV)*DTAU2 -//#define XINTER(UU,VV,WW) UU+(VV-UU)*DTAU1+(WW-VV)*DTAU2 - -extern "C" char const * SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ -{ - int IM, im, i, arg_offset; - short *ifop, l; - char motype[5]; - IDL_STRING *s; - double TAU, DTAU1, DTAU2; - double *a1, *a2, *a3, *a4, *a5, *a6, *a7; - int L; - - if(n<12) {strncpy(result, "Not enough arguments", 511); return result;} - -// Free invalidated arrays - if(lineOPACITIES) - { - for(L=0;LMOSIZE) - { - snprintf(result, 511, - "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); - return result; - } - - TEFF =*(double *)arg[1]; - GRAV =*(double *)arg[2]; - WLSTD=*(double *)arg[3]; - - s=(IDL_STRING *)arg[4]; l=min(4,s->slen); - strncpy(motype, s->s, l); motype[l]=0; - for(i=0; i=allocated_NLTE_lines) - { - strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); - return result; - } - - if(flagNLTE[line]) - { - FREE(BNLTE_low[line]); - FREE(BNLTE_upp[line]); -// flagNLTE[line]=0; - } - - CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays - CALLOC(BNLTE_upp[line], NRHOX, double); - - for(im=0; im=NLINES) - { - strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); - return result; - } - - b =(double *)arg[0]; - nrhox=*(int *)arg[1]; - - if(flagNLTE[line]) - { - for(im=0; im=0.)?a[i-1]:pow10(a[i-1]); -// ABUND[i]=(ABUND[i]>1.)?1.:ABUND[i]; -// ABUND[i]=(ABUND[i]<0.)?0.:ABUND[i]; - } - flagABUND=1; -/* - if(flagIONIZ && flagMODEL) - { - short I, K; - for(I=1; I0) - { - if((MOTYPE!=0 && n<3) || - (MOTYPE==0 && n<4)) {strncpy(result, "Opacity: Not enough arguments", 511); return result;} - } - if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} - if(!flagWLRANGE) - { - strncpy(result, "Wavelength interval was not specified", 511); return result; - } - if(!flagABUND) {strncpy(result, "Abundances were not set", 511); return result;} - - if(!flagIONIZ) - { - strncpy(result, "Molecular-ionization equilibrium was not computed", 511); - return result; - } - flagCONTIN=0; - -// Continuous opacity at the red edge - - CONTOP(WLAST, COPRED); - - if(MOTYPE==0) CONTOP(WLSTD, COPSTD); // Compute special opacity vector - -// printf("Wfirst=%g, Wlast=%g, N_wave=%d\n", WFIRST, WLAST, NWAVE_C); - -// Continuous opacity at the blue edge - - CONTOP(WFIRST, COPBLU); - - if(n>=3) - { - i=*(short *)arg[0]; /* Length of IDL arrays */ - nrhox=min(NRHOX, i); - a1=(double *)arg[1]; - a2=(double *)arg[2]; - if(MOTYPE==0) a3=(double *)arg[3]; - for(i=0; i=4 && MOTYPE==0) a3[i]=COPSTD[i]; - } - } - - flagCONTIN=1; - return &OK_response; -} - -void CONTOP(double WLCONT, double *opacity) -{ -/* This subroutine computes the continuous opacity vector for one - or two wavelengths. - - AUTHOR: N.Piskunov - - LAST UPDATE: January 12, 1992 - - IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale - == 0 - Depth parameter is TAUSTD - - WLCONT - continuum wavelength - opacity - depth array of continuous opacity -*/ - double FREQ15; - int j; - - FREQ=2.997925e18/WLCONT; - FREQLG=log(FREQ); - for(j=0; j=XOLD[IOLD]) - { - if(IOLD==NOLD-1) break; - IOLD++; - } - YNEW[INEW]=YOLD[IOLD-1]+(YOLD[IOLD]-YOLD[IOLD-1])/ - (XOLD[IOLD]-XOLD[IOLD-1])* - (XNEW[INEW]-XOLD[IOLD-1]); - } - return; -} - -int MAP1(double XOLD[], double FOLD[], int NOLD, - double XNEW[], double FNEW[], int NNEW) -{ - int L, L1, L2, LL, K; - double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; - - L=1; - LL=-1; - CFOR=BFOR=AFOR=0.; - for(K=0; K2) - { - L1=L-1; - if(L<=LL+1 && (L!=2 || L!=3)) - { - CBAC=CFOR; - BBAC=BFOR; - ABAC=AFOR; - } - else - { - L2=L-2; - D=(FOLD[L1]-FOLD[L2])/(XOLD[L1]-XOLD[L2]); - CBAC= FOLD[L ]/((XOLD[L ]-XOLD[L1])*(XOLD[L]-XOLD[L2]))+ - (FOLD[L2]/ (XOLD[L ]-XOLD[L2])-FOLD[L1]/(XOLD[L]-XOLD[L1]))/ - (XOLD[L1]-XOLD[L2]); - BBAC=D-(XOLD[L1]+XOLD[L2])*CBAC; - ABAC=FOLD[L2]-XOLD[L2]*D+XOLD[L1]*XOLD[L2]*CBAC; - } - if(L==NOLD) - { - C=CBAC; - B=BBAC; - A=ABAC; - LL=L; - FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; - continue; - } - D=(FOLD[L]-FOLD[L1])/(XOLD[L]-XOLD[L1]); - CFOR= FOLD[L+1]/((XOLD[L+1]-XOLD[L ])*(XOLD[L+1]-XOLD[L1]))+ - (FOLD[L1 ]/ (XOLD[L+1]-XOLD[L1])-FOLD[L]/(XOLD[L+1]-XOLD[L]))/ - (XOLD[L ]-XOLD[L1]); - BFOR=D-(XOLD[L]+XOLD[L1])*CFOR; - AFOR=FOLD[L1]-XOLD[L1]*D+XOLD[L]*XOLD[L1]*CFOR; - WT=0.; - if(fabs(CFOR)!=0.) WT=fabs(CFOR)/(fabs(CFOR)+fabs(CBAC)); - A=AFOR+WT*(ABAC-AFOR); - B=BFOR+WT*(BBAC-BFOR); - C=CFOR+WT*(CBAC-CFOR); - LL=L; - FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; - } - else - { - L=min(NOLD-1, L); - C=0.; - B=(FOLD[L]-FOLD[L-1])/(XOLD[L]-XOLD[L-1]); - A=FOLD[L]-XOLD[L]*B; - LL=L; - FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; - } - } - return LL-1; -} - -double XKARZAS(double FREQ, double ZEFF2, int N, int L) -{ -// Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. - static float XN[15][29]= - {{ -30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - { -31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 - -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, - -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, - -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, - -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, - -16.879127, -16.869826, -16.863085, -16.857754}, - { -32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 - -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, - -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, - -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, - -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, - -16.714935, -16.693926, -16.678663, -16.666369}, - { -33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 - -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, - -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, - -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, - -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, - -16.619216, -16.582315, -16.555295, -16.533276}, - { -33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 - -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, - -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, - -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, - -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, - -16.563827, -16.507488, -16.465627, -16.431184}, - { -34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 - -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, - -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, - -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, - -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, - -16.536084, -16.457331, -16.397931, -16.348398}, - { -34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 - -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, - -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, - -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, - -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, - -16.528798, -16.425342, -16.345983, -16.278790}, - { -34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 - -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, - -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, - -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, - -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, - -16.537235, -16.407454, -16.306014, -16.218699}, - { -35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 - -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, - -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, - -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, - -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, - -16.558183, -16.401026, -16.275647, -16.165911}, - { -35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 - -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, - -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, - -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, - -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, - -16.588554, -16.403642, -16.253350, -16.118795}, - { -35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 - -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, - -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, - -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, - -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, - -16.625647, -16.412652, -16.237373, -16.076228}, - { -35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 - -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, - -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, - -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, - -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, - -16.669643, -16.429381, -16.227310, -16.037494}, - { -35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 - -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, - -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, - -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, - -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, - -16.719020, -16.451969, -16.222218, -16.001878}, - { -36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 - -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, - -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, - -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, - -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, - -16.772813, -16.479089, -16.221551, -15.968930}, - { -36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 - -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, - -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, - -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, - -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, - -16.827663, -16.509932, -16.224591, -15.938340}}; - static float FREQN[15][29]={ - { 19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 - 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, - 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, - 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, - 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, - 15.518864, 15.518023, 15.517421, 15.516939}, - { 19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 - 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, - 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, - 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, - 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, - 14.922531, 14.919200, 14.916804, 14.914879}, - { 19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 - 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, - 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, - 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, - 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, - 14.579728, 14.572359, 14.567017, 14.562696}, - { 19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 - 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, - 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, - 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, - 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, - 14.342650, 14.329852, 14.320471, 14.312819}, - { 19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 - 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, - 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, - 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, - 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, - 14.164752, 14.145327, 14.130897, 14.118999}, - { 19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 - 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, - 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, - 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, - 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, - 14.025088, 13.998063, 13.977668, 13.960636}, - { 19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 - 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, - 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, - 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, - 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, - 13.912303, 13.876929, 13.849764, 13.826742}, - { 19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 - 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, - 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, - 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, - 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, - 13.819464, 13.775217, 13.740590, 13.710759}, - { 19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 - 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, - 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, - 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, - 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, - 13.741981, 13.688539, 13.645876, 13.608454}, - { 19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 - 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, - 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, - 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, - 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, - 13.676626, 13.613849, 13.562692, 13.516939}, - { 19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 - 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, - 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, - 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, - 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, - 13.621032, 13.548931, 13.488931, 13.434153}, - { 19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 - 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, - 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, - 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, - 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, - 13.573403, 13.492115, 13.423028, 13.358576}, - { 19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 - 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, - 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, - 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, - 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, - 13.532347, 13.442104, 13.363780, 13.289052}, - { 19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 - 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, - 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, - 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, - 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, - 13.496762, 13.397869, 13.310243, 13.224682}, - { 19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 - 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, - 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, - 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, - 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, - 13.465764, 13.358576, 13.261657, 13.164756}}; - static float XL[6][6][29]={ - {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s - -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, - -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, - -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, - -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, - -16.845632, -16.838714, -16.833696, -16.829681}, - {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s - -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, - -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, - -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, - -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, - -16.633129, -16.617776, -16.606984, -16.598091}, - {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s - -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, - -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, - -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, - -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, - -16.488746, -16.462241, -16.443053, -16.427763}, - {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s - -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, - -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, - -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, - -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, - -16.386117, -16.345903, -16.316173, -16.291778}, - {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s - -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, - -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, - -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, - -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, - -16.312694, -16.256489, -16.214113, -16.178612}}, - {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p - -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, - -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, - -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, - -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, - -16.890892, -16.880696, -16.873357, -16.867478}, - {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p - -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, - -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, - -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, - -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, - -16.625318, -16.607492, -16.594210, -16.583614}, - {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p - -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, - -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, - -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, - -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, - -16.471169, -16.442151, -16.420831, -16.403759}, - {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p - -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, - -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, - -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, - -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, - -16.367024, -16.324502, -16.292865, -16.266917}, - {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p - -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, - -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, - -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, - -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, - -16.294606, -16.235710, -16.191866, -16.154983}}, - {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d - -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, - -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, - -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, - -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, - -16.800539, -16.775144, -16.756765, -16.741919}, - {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d - -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, - -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, - -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, - -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, - -16.529588, -16.493472, -16.467238, -16.445815}, - {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d - -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, - -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, - -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, - -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, - -16.387033, -16.337715, -16.301341, -16.271391}, - {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d - -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, - -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, - -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, - -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, - -16.298269, -16.232977, -16.184230, -16.143922}}, - {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f - -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, - -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, - -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, - -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, - -16.832288, -16.783370, -16.747717, -16.718672}, - {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f - -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, - -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, - -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, - -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, - -16.531879, -16.469784, -16.423961, -16.386588}, - {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f - -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, - -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, - -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, - -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, - -16.380139, -16.302886, -16.245236, -16.197380}}, - {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g - -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, - -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, - -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, - -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, - -16.946562, -16.865194, -16.805098, -16.755865}, - {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g - -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, - -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, - -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, - -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, - -16.610369, -16.513883, -16.442010, -16.382570}}, - {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, - {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h - -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, - -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, - -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, - -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, - -17.124901, -17.001376, -16.909196, -16.832806}}}; - static float EKARZAS[29]={10000.,4444.,2500.,1111.,400.,204.1,100.,44.44, - 25.,16.,11.11,6.25,4.,2.778,2.041,1.562,1.235,1.,0.6944,0.4444, - 0.25,0.1111,0.04,0.02041,0.01,0.004444,0.0025,0.001111,0.}; - double FREQLG, X, FREQN15[29]; - int I; - - FREQLG=log10(FREQ/ZEFF2); - if(N<=15) - { - if(L>=N || N>6) - { - if(FREQLGFREQN[N-1][I-1]) break; - } - X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* - (XN[N-1][I-2]-XN[N-1][I-1])+XN[N-1][I-1]; - return exp(X*2.30258509299405e0)/ZEFF2; - } - if(FREQLGFREQN[N-1][I-1]) break; - } - X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* - (XL[L][N-1][I-2]-XL[L][N-1][I-1])+XL[L][N-1][I-1]; - return exp(X*2.30258509299405e0)/ZEFF2; - } - - FREQN15[28]=log10(109677.576*2.99792458e10/(N*N)); - if(FREQLGFREQN15[I-1]) break; - } - - X=(FREQLG-FREQN15[I-1])/(FREQN15[I-2]-FREQN15[I-1])* - (XN[14][I-2]-XN[14][I-1])+XN[14][I-1]; - return exp(X*2.30258509299405e0)/ZEFF2; -} - -double COULX(int N, double freq, double Z) -{ - static double A[6]={0.9916,1.105,1.101,1.101,1.102,1.0986}, - B[6]={2.719e3,-2.375e4,-9.863e3,-5.765e3,-3.909e3,-2.704e3}, - C[6]={-2.268e10,4.077e8,1.035e8,4.593e7,2.371e7,1.229e7}; - double CLX, FREQ1; - int n; - - n=(N+1)*(N+1); - if(freq=6) return CLX; - if(N==0) - { - CLX*=COULBF1S(FREQ, Z); - return CLX; - } - CLX*=(A[N]+(B[N]+C[N]*(Z*Z/FREQ1))*(Z*Z/FREQ1)); - return CLX; -} - -double COULFF(int J, int NZ) -{ - static double Z4LOG[6]={0.,1.20412,1.90849,2.40824,2.79588,3.11261}, - A[12][11]={ - {5.53,5.49,5.46,5.43,5.40,5.25,5.00,4.69,4.48,4.16,3.85}, - {4.91,4.87,4.84,4.80,4.77,4.63,4.40,4.13,3.87,3.52,3.27}, - {4.29,4.25,4.22,4.18,4.15,4.02,3.80,3.57,3.27,2.98,2.70}, - {3.64,3.61,3.59,3.56,3.54,3.41,3.22,2.97,2.70,2.45,2.20}, - {3.00,2.98,2.97,2.95,2.94,2.81,2.65,2.44,2.21,2.01,1.81}, - {2.41,2.41,2.41,2.41,2.41,2.32,2.19,2.02,1.84,1.67,1.50}, - {1.87,1.89,1.91,1.93,1.95,1.90,1.80,1.68,1.52,1.41,1.30}, - {1.33,1.39,1.44,1.49,1.55,1.56,1.51,1.42,1.33,1.25,1.17}, - {0.90,0.95,1.00,1.08,1.17,1.30,1.32,1.30,1.20,1.15,1.11}, - {0.55,0.58,0.62,0.70,0.85,1.01,1.15,1.18,1.15,1.11,1.08}, - {0.33,0.36,0.39,0.46,0.59,0.76,0.97,1.09,1.13,1.10,1.08}, - {0.19,0.21,0.24,0.28,0.38,0.53,0.76,0.96,1.08,1.09,1.09}}; - double GAMLOG, HVKTLG, P, Q, CLFF; - int IGAM, IHVKT; - -/* GAMLOG=log10(158000*Z*Z/T)*2 */ - - GAMLOG=10.39638-TLOG[J]/1.15129+Z4LOG[NZ-1]; - IGAM=min((int)(GAMLOG+7.),10); if(IGAM<1) IGAM=1; - -/* HVKTLG=2*log10(HVKT) */ - - HVKTLG=(FREQLG-TLOG[J])/1.15129-20.63764; - IHVKT=min((int)(HVKTLG+9.),11); if(IHVKT<1) IHVKT=1; - P=GAMLOG-(IGAM-7); - Q=HVKTLG-(IHVKT-9); - CLFF=(1.-P)*((1.-Q)*A[IHVKT-1][IGAM-1]+Q*A[IHVKT][IGAM-1])+ - P*((1.-Q)*A[IHVKT-1][IGAM]+Q*A[IHVKT][IGAM]); - return CLFF; -} - -void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ -{ - double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; - double CONT[8], H, CFREE, XR, EX, C, nH1; - int J, N; - - for(J=0; J3.28805e15) return; - FR=-3.0233e3+(3.7797e2+(-1.82496e1+(3.9207e-1-3.1672e-3*FREQLG)* - FREQLG)*FREQLG)*FREQLG; - FREQ15=FREQ*1.e-15; - ES=-7.342e-3+(-2.409+(1.028+(-0.4230+(0.1224-0.01351*FREQ15)* - FREQ15)*FREQ15)*FREQ15)*FREQ15; - for(J=0; J=2.111e14) HMINBF=6.801e-10+(5.358e-3+(1.481e3+(-5.519e7+ - 4.808e11/FREQ1)/FREQ1)/FREQ1)/FREQ1; - else HMINBF=3.695e-6+(-1.251e-1+1.052e3/FREQ1)/FREQ1; - for(J=0; J7730.) HMINFR=exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* - sqrt(T[J]))*FRACT[J][iH1]*XNE[J]; -// Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used -// before: - else HMINFR=FRACT[J][iHmin]; -// printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], -// exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* -// sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); - H=HMINBF*(1.-EHVKT[J])*HMINFR*1.e-10; - ahmin[J]=(H+HMINFF)/RHO[J]; - } - return; -} - -void HMINOP(double *ahmin, int iH1, int iHmin) -{ -//From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) - static double WBF[85]={18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, - 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, - 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, - 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, - 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, - 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, - 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, - 975.00,1000.00,1025.00,1050.00,1075.00,1100.00,1125.00,1150.00, - 1175.00,1200.00,1225.00,1250.00,1275.00,1300.00,1325.00,1350.00, - 1375.00,1400.00,1425.00,1450.00,1475.00,1500.00,1525.00,1550.00, - 1575.00,1600.00,1610.00,1620.00,1630.00,1643.91}; - static double BF[85]={ 0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, - 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, - 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, - 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, - 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, - 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, - 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, - 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, - 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, - 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, - 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0. }; -// Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. - static double WAVEK[22]={.50,.40,.35,.30,.25,.20,.18,.16,.14,.12,.10,.09, - .08,.07,.06,.05,.04,.03,.02,.01,.008,.006}; - static double THETAFF[11]={ - 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; - static double FF[22][11]={ -// FFBEG= - {.0178,.0222,.0308,.0402,.0498,.0596,.0695,.0795,.0896, .131, .172}, // 1823 - {.0228,.0280,.0388,.0499,.0614,.0732,.0851,.0972, .110, .160, .211}, // 2278 - {.0277,.0342,.0476,.0615,.0760,.0908, .105, .121, .136, .199, .262}, // 2604 - {.0364,.0447,.0616,.0789,.0966, .114, .132, .150, .169, .243, .318}, // 3038 - {.0520,.0633,.0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 - {.0791,.0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 - {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 - { .121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 - { .154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 - { .208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 - { .293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 -// FFEND= - { .358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 - { .448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 - { .579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 - { .781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 - { 1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 - { 1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 - { 3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 - { 6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 - { 27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 - { 42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, //113918 - { 75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}};//151890 - - double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; - double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; - int J, IWAVE, ITHETA, MAXWAVE; - - for(IWAVE=0; IWAVE<22; IWAVE++) - { -// 91.134 number taken from Bell and Berrington - WFFLOG[IWAVE]=log(91.134e0/WAVEK[IWAVE]); - for(ITHETA=0; ITHETA<11; ITHETA++) FFLOG[ITHETA][IWAVE]=log(FF[IWAVE][ITHETA]*1.e-26); - } - - for(J=0; J 1.82365E14) MAXWAVE=MAP1(WBF, BF, 85, WAVE, HMINBF, 1); - for(J=0; J 50.) - { - i=93.-(WAVE-50.)/5.; - i=min(92,max(2,i)); - return ((WAVE-(92-i)*5-50)/5.*(X505[i-2]-X505[i-1])+X505[i-1])*1.e-18; - } - if(WAVE > 20.) - { - i=17.-(WAVE-20.)/2.; - i=min(16,max(2,i)); - return ((WAVE-(16-i)*2-20)/2.*(X50[i-2]-X50[i-1])+X50[i-1])*1.e-18; - } - if(WAVE > 10.) - { - i=12.-(WAVE-10.)/1.; - i=min(11,max(2,i)); - return ((WAVE-(11-i)*1-10)/1.*(X20[i-2]-X20[i-1])+X20[i-1])*1.e-18; - } - i=22.-WAVE/0.5; - i=min(21,max(2,i)); - return ((WAVE-(21-i)*0.5)/0.5*(X10[i-2]-X10[i-1])+X10[i-1])*1.e-18; -} - -double HE111S(double FREQ) -{ -// Following Mathisen - static double W[64]={ - 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, - 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, - 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., - 185., 180., 175., 170., 165., 160., 155., 150., 145., - 135., 130., 125., 120., 115., 110., 105., 100., 95., - 90., 85., 80., 75., 70., 65., 60., 55., 50., - 45., 40., 35., 30., 25., 20., 15., 10., 5.,0.}, - X[64]={ - 7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, - 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, - 1.901, 1.684, 1.61 , 1.53 , 1.45 , 1.38 , 1.30 , 1.22 , 1.14 , - 1.08 , 1.02 , 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, - 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, - 0.202, 0.174, 0.147, 0.124, 0.103,0.0840,0.0676,0.0535,0.0414, - .0311,.0266,.0158,.0104,.00637,.00349,.00161,.00054,.000083,0.}; - double WAVE; - int i; - - if(FREQ < 5.945209e15) return 0.; - WAVE=CLIGHT/FREQ; - for(i=1; i<64; i++) if(WAVE > W[i]) break; - return ((WAVE-W[i])/(W[i-1]-W[i])*(X[i-1]-X[i])+X[i])*1.e-18; -} - -double HE12s1S(double FREQ) -{ - static double FREQ1S[16]={ - 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, - 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, - 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, - 14.982421}, - X1S[16]={ - -19.635557, -19.159345, -18.958474, -18.809535, -18.676481, - -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, - -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, - -17.084441}; - double FREQLG10, WAVENO, EK, EPS, X; - int i; - - if(FREQ < 32033.214e0*CLIGHTcm) return 0; - - if(FREQ > 2.4*109722.267e0*CLIGHTcm) - { - WAVENO=FREQ/CLIGHTcm; - EK=(WAVENO-32033.214e0)/109722.267e0; - EPS=2.*(EK-2.612316e0)/0.00322e0; - return 0.008175e0*pow(484940./WAVENO ,2.71)*8.067e-18* - (EPS+76.21)*(EPS+76.21)/(1.+EPS*EPS); - } - - FREQLG10=log10(FREQ); - for(i=1; i<16; i++) if(FREQLG10 > FREQ1S[i]) break; - X=(FREQLG10-FREQ1S[i])/(FREQ1S[i-1]-FREQ1S[i])* - ( X1S[i-1]- X1S[i])+X1S[i]; - return pow10(X); -} - -double HE12s3S(double FREQ) -{ - static double FREQ3S[16]={ - 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, - 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, - 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, - 15.061770}, - X3S[16]={ - -18.426022, -18.610700, -18.593051, -18.543304, -18.465513, - -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, - -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, - -17.266686}; - double FREQLG10, WAVENO, EK, EPS, X; - int i; - - if(FREQ < 38454.691*CLIGHTcm) return 0.; - - if(FREQ > 2.4*109722.267*CLIGHTcm) - { - WAVENO=FREQ/CLIGHTcm; - EK=(WAVENO-38454.691e0)/109722.267e0; - EPS=2.*(EK-2.47898e0)/0.000780e0; - return 0.01521e0*pow(470310.e0/WAVENO,3.12)* - 8.067e-18*(EPS-122.4e0)*(EPS-122.4e0)/(1.+EPS*EPS); - } - - FREQLG10=log10(FREQ); - for(i=1; i<16; i++) if(FREQLG10 > FREQ3S[i]) break; - X=(FREQLG10-FREQ3S[i])/(FREQ3S[i-1]-FREQ3S[i])* - ( X3S[i-1]- X3S[i])+X3S[i]; - return pow10(X); -} - -double HE12p1P( double FREQ) -{ - static double FREQ1P[16]={ - 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, - 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, - 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, - 14.911002}, - X1P[16]={ - -18.798876, -19.685922, -20.011664, -20.143030, -20.091354, - -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, - -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, - -16.816344}; - double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; - int i; - - if(FREQ < 27175.76*CLIGHTcm) return 0; - - if(FREQ > 2.4*109722.267*CLIGHTcm) - { - WAVENO=FREQ/CLIGHTcm; - EK=(WAVENO-27175.76e0)/109722.267e0; - EPS1S=2.*(EK-2.446534e0)/0.01037e0; - EPS1D=2.*(EK-2.59427e0)/0.00538e0; - return 0.9487e-3*pow(466750./WAVENO, 3.69)*8.067e-18* - ((EPS1S-29.30)*(EPS1S-29.30)/(1.+EPS1S*EPS1S)+ - (EPS1D+172.4)*(EPS1D+172.4)/(1.+EPS1D*EPS1D)); - } - - FREQLG10=log10(FREQ); - for(i=1; i<16; i++) if(FREQLG10 > FREQ1P[i]) break; - X=(FREQLG10-FREQ1P[i])/(FREQ1P[i-1]-FREQ1P[i])* - ( X1P[i-1]- X1P[i])+X1P[i]; - return pow10(X); -} - -double HE12p3P(double FREQ) -{ - static double FREQ3P[16]={ - 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, - 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, - 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, - 14.942557}, - X3P[16]={ - -19.791021, -19.697886, -19.591421, -19.471855, -19.337053, - -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, - -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, - -17.032999}; - double FREQLG10, X; - int i; - - if(FREQ < 29223.753*CLIGHTcm) return 0.; - FREQLG10=log10(FREQ); - for(i=1; i<16; i++) if(FREQLG10 > FREQ3P[i]) break; - X=(FREQLG10-FREQ3P[i])/(FREQ3P[i-1]-FREQ3P[i])* - ( X3P[i-1]- X3P[i])+X3P[i]; - return pow10(X); -} - -void HE1OP_new(double *ahe1, int iHe1, int iHe2) -{ - static double G[10]={1.,3.,1.,9.,3.,3.,1.,9.,20.,3.}, - HEFREQ[10]={5.945209e15,1.152844e15,.9603331e15, - .8761076e15,.8147104e15,.4519048e15,.4030971e15, - .3821191e15,.3660215e15,.3627891E15}, - CHI[10]={0.,19.819,20.615,20.964,21.217, - 22.718,22.920,23.006,23.073,23.086}; - double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], - TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], - FREET[MOSIZE]; - double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; - int J, N, IMIN, NMIN; - - RYD=109722.273*CLIGHTcm; - for(J=0; J=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[4]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-169087.e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[3]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-166277.546e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[2]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-159856.069e0)*CLIGHTcm; - } - if(FREQ=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[9]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-186101.e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[8]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-185564.e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[7]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-184864.e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[6]+=XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE=(ELIM-183236.e0)*CLIGHTcm; - } - if(FREQ>=FREQHE) - { - ZEFF2=FREQHE/RYD; - TRANS[5]+=XKARZAS(FREQ, ZEFF2, 1, 0); - if(FREQ>=1.25408e16) - { - for(N=4; N<28; N++) - { - ZEFF2=4.e0-3.e0/(N*N); - TRANSN[N-1]=XKARZAS(FREQ, ZEFF2, 1, 0); - } - } - } -// printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); -// return; - for(J=0; J= 1.25408e16) - { - for(N=3; N<27; N++) HE1+=TRANSN[N]*BOLTN[N][J]; - } - ahe1[J]=(HE1+COULFF(J,1)*FREET[J]*CFREE)*STIM[J]; - } -} - -void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ -{ -/* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ - double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, - XRLOG; - double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; - int J, N; - - for(J=0; J80.)?0.: - exp(-BLTARG)*2.*(N+1)*(N+1)*FRACT[J][iHe2]; - } - FREET[J]=XNE[J]*FRACT[J][iHe3]/sqrt(T[J])/RHO[J]; -/* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ - XRLOG=log(TKEV[J]/13.595/RHO[J]); - BLTLOG=53.859/TKEV[J]-XRLOG; - BOLTEX[J]=(FRACT[J][iHe2]==0.0 || BLTLOG>80.)?0.: - FRACT[J][iHe2]*exp(-BLTLOG); - EXLLOG=54.403/TKEV[J]-XRLOG; - EXLIM[J]=(FRACT[J][iHe2]==0.0 || EXLLOG>80.)?0.: - FRACT[J][iHe2]*exp(-EXLLOG); - } -// for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); - for(N=0; N<9; N++) CONT[N]=XKARZAS(FREQ, 4.e0, N+1, N+1); - FREQ3=(FREQ*1.e-05); FREQ3=FREQ3*FREQ3*FREQ3; - CFREE=3.6919e-07/FREQ3*4.; - C=2.815e14*2.*2./FREQ3; - for(J=0; J=2.7254e15) X1100=SEATON(2.7254e15,1.219e-17,2.0,3.317); - if(FREQ>=2.4196e15) X1240=SEATON(2.4196e15,1.030e-17,1.5,2.789); - if(FREQ>=2.0761e15) X1444=SEATON(2.0761e15,9.590e-18,1.5,3.501); - return X1100*9.+X1240*C1240+X1444*C1444; -} - -double C1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[25]={79314.86, 78731.27, 78529.62, 78309.76, 78226.35, - 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, - 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, - 10192.63, 43.42, 16.42, 0.00,119878.00, - 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, - GLEV[25]={9.,3.,7.,15.,21.,5.,1.,5.,9.,3.,15.,3.,3.,9.,1.,5.,5., - 3.,1.,3.,3.,5.,12.,15.,5.}, RYD=109732.298; - double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; - double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; - int i, DEGEN; - - HCKT=HKT[J]*CLIGHTcm; - for(i=0; i<25; i++) - { - BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); - X[i]=0.; - } - WAVENO=FREQ/CLIGHTcm; - Z=1.; - FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; - Z2FREQ=1.e20*FREQ/(Z*Z); -// ELIM=90820.42 -// C II 2P average - ELIM=90862.70; - while(1) - { -// 2s2 2p3d 3P -// ELEV=79314.86 - if(WAVENOFREQMG[N]) break; - D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); - if(N>1) N=2*N-1; - D1=1.0-D; - XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; - XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; - return exp(XWL1*(1.0-DT)+XWL2*DT); -} - -double MG1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[15]={54676.710, 54676.438, 54192.284, 53134.642, 49346.729, - 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, - 35051.264, 21919.178, 21870.464, 21850.405, 0.}; - static double GLEV[15]={21.,7.,15.,5.,3.,15.,9.,5.,1.,3.,3.,5.,3.,1.,1.}; - static double RYD=109732.298e0, ELIM=61671.02e0, Z=1., GFACTOR=2.; - double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; - int i; - - HCKT=HKT[J]*CLIGHTcm; - for(i=0; i<15; i++) - { - BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); - X[i]=0.; - } - FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; - WAVENO=FREQ/CLIGHTcm; - -// 3s4f 3F -// ELEV=54676.710 - if(WAVENO=1.443e15)? 2.1e-17*pow(1.443e15/FREQ,3.)*6:0.; -} - -double AL1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - double ELIM, WAVENO, F1, F2, al1op; - - WAVENO=FREQ/CLIGHTcm; - ELIM=48278.37e0; - - if(WAVENO<(ELIM-112.061e0)) - { - al1op=0.; - } - else if(WAVENO>=(ELIM-112.061e0) && WAVENOFREQSI[N]) break; - D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); - if(N>1) N=2*N-1; - DD=1.-D; - XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*DD; - XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*DD; - return exp(-(XWL1*(1.-DT)+XWL2*DT))*9.; -} - -double SI1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[33]={ - 59962.284, 59100., 59077.112, 58893.40, 58801.529, - 58777., 57488.974, 56503.346, 54225.621, 53387.34, - 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, - 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, - 40991.884, 39859.920, 15394.370, 6298.850, 223.157, - 77.115, 0.000, 94000., 79664.0, 72000., - 56698.738, 45303.310, 33326.053}; - static double GLEV[33]={ - 9.,56.,15.,7.,3.,28.,21.,5.,15.,3.,7.,1.,9.,5.,21., - 3.,9.,15.,5.,3.,3.,9.,1.,5.,5.,3.,1.,3.,3.,5.,12.,15.,5.}; - double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, - DEGEN, GFACTOR, aSi1op; - int I; - - HCKT=HKT[J]*CLIGHTcm; - FREQ3=2.815E29/FREQ/FREQ/FREQ; - WAVENO=FREQ/CLIGHTcm; - RYD=109732.298e0; - - for(I=0; I<33; I++) - { - BOLT[I]=GLEV[I]*exp(-ELEV[I]*HCKT); - X[I]=0.; - } - - while(1) - { -//Si II 3s2 3p 2P average - ELIM=65939.18e0; - -// 3s2 3p4d 3P -// ELEV=59962.284 - if(WAVENOWN0+WNSTEP*(n_WN-1)) return 0.; - i_wn=(WAVENO-WN0)/WNSTEP; - FACTOR=(WAVENO-WN0-i_wn*WNSTEP)/WNSTEP; - fe1op=0.e0; - for(i_en=0; i_en=105) return 0.; - if(T[J]>=9000.) return 0.; - - EN=N*0.1; - for(IT=0; IT<15; IT++) - CROSSCHT[IT]=CROSSCH[N-1][IT]+(CROSSCH[N][IT]-CROSSCH[N-1][IT])*(EVOLT-EN)/0.1; - IT=(T[J]-2000.)/500.; - IT=max(IT,0); - TN=(IT+1)*500.+1500.; - CHop=pow10(CROSSCHT[IT]+(CROSSCHT[IT+1]-CROSSCHT[IT])*(T[J]-TN)/500.); - return CHop*PARTITION_FUNCTIONS[J][IXCH]; -} - -double NHOP(int J) /* Cross-sections of Fe 1 photoionization time */ -{ /* This routine is based on data provided by Phillip Stancil */ - static double WL0, WLSTEP; - static int n_WL=4701, n_Temp=15, first=1; - static float T_TBL[15]; - static double GCROSS[4701][15][3]; - double WAVE, factor_wl, factor_temp, f1, f2, NHop; - int i_wl, i_temp, i; - - if(first) - { - char path[512]; - FILE *NHop_data; - int headlen, n_etrans, ii; - char head[2048]; - float gauss_fwhm; - - strncpy(path, PATH, PATHLEN+1); - strncat(path, "NH_Stancil2018.dat.INTEL", strlen("NH_Stancil2018.dat.INTEL")+1); - NHop_data=fopen(path, "rb"); - - i=fread(&headlen, sizeof(int), 1, NHop_data); - if(change_byte_order) headlen=*(int *)ByteSwap((char *)&headlen, 4); - - i=fread(head, 1, headlen, NHop_data); - - i=fread(&gauss_fwhm, sizeof(float), 1, NHop_data); - if(change_byte_order) gauss_fwhm=*(float *)ByteSwap((char *)&gauss_fwhm, 4); - - i=fread(&n_etrans, sizeof(int), 1, NHop_data); - if(change_byte_order) n_etrans=*(int *)ByteSwap((char *)&n_etrans, 4); - - i=fread(&n_Temp, sizeof(int), 1, NHop_data); - if(change_byte_order) n_Temp=*(int *)ByteSwap((char *)&n_Temp, 4); - - i=fread(&n_WL, sizeof(int), 1, NHop_data); - if(change_byte_order) n_WL=*(int *)ByteSwap((char *)&n_WL, 4); - - i=fread(&WL0, sizeof(double), 1, NHop_data); - if(change_byte_order) WL0=*(double *)ByteSwap((char *)&WL0, 8); - - i=fread(&WLSTEP, sizeof(double), 1, NHop_data); - if(change_byte_order) WLSTEP=*(double *)ByteSwap((char *)&WLSTEP, 8); - - i=fread(T_TBL, sizeof(float), n_Temp, NHop_data); - if(change_byte_order) - { - for(i_temp=0; i_tempWL0+WLSTEP*(n_WL-1)) return 0.; - if(T[J]T_TBL[n_Temp-1]) return 0.; - - i_wl=(WAVE-WL0)/WLSTEP; - factor_wl=(WAVE-WL0-i_wl*WLSTEP)/WLSTEP; - - for(i_temp=0; i_tempT[J]) break; - factor_temp=(T[J]-T_TBL[i_temp])/(T_TBL[i_temp+1]-T_TBL[i_temp]); - - f1=(GCROSS[i_wl ][i_temp+1][0]-GCROSS[i_wl ][i_temp][0])*factor_temp+GCROSS[i_wl ][i_temp][0]; - f2=(GCROSS[i_wl+1][i_temp+1][0]-GCROSS[i_wl+1][i_temp][0])*factor_temp+GCROSS[i_wl+1][i_temp][0]; - NHop=(f2-f1)*factor_wl+f1; - - f1=(GCROSS[i_wl ][i_temp+1][1]-GCROSS[i_wl ][i_temp][1])*factor_temp+GCROSS[i_wl ][i_temp][1]; - f2=(GCROSS[i_wl+1][i_temp+1][1]-GCROSS[i_wl+1][i_temp][1])*factor_temp+GCROSS[i_wl+1][i_temp][1]; - NHop+=(f2-f1)*factor_wl+f1; - - factor_temp=(1./T[J]-1./T_TBL[i_temp])/(1./T_TBL[i_temp+1]-1./T_TBL[i_temp]); - f1=(GCROSS[i_wl ][i_temp+1][2]-GCROSS[i_wl ][i_temp][2])*factor_temp+GCROSS[i_wl ][i_temp][2]; - f2=(GCROSS[i_wl+1][i_temp+1][2]-GCROSS[i_wl+1][i_temp][2])*factor_temp+GCROSS[i_wl+1][i_temp][2]; - NHop+=pow10((f2-f1)*factor_wl+f1); - - return NHop*PARTITION_FUNCTIONS[J][IXNH]; -} - -double OHOP(int J) -{ - static double CROSSOH[130][15]= - {{-30.855,-29.121,-27.976,-27.166,-26.566,-26.106,-25.742, // 2.1 - -25.448,-25.207,-25.006,-24.836,-24.691,-24.566,-24.457,-24.363}, // 2.1 - {-30.494,-28.760,-27.615,-26.806,-26.206,-25.745,-25.381, // 2.2 - -25.088,-24.846,-24.645,-24.475,-24.330,-24.205,-24.097,-24.002}, // 2.2 - {-30.157,-28.425,-27.280,-26.472,-25.872,-25.411,-25.048, // 2.3 - -24.754,-24.513,-24.312,-24.142,-23.997,-23.872,-23.764,-23.669}, // 2.3 - {-29.848,-28.117,-26.974,-26.165,-25.566,-25.105,-24.742, // 2.4 - -24.448,-24.207,-24.006,-23.836,-23.692,-23.567,-23.458,-23.364}, // 2.4 - {-29.567,-27.837,-26.693,-25.885,-25.286,-24.826,-24.462, // 2.5 - -24.169,-23.928,-23.727,-23.557,-23.412,-23.287,-23.179,-23.084}, // 2.5 - {-29.307,-27.578,-26.436,-25.628,-25.029,-24.569,-24.205, // 2.6 - -23.912,-23.671,-23.470,-23.300,-23.155,-23.031,-22.922,-22.828}, // 2.6 - {-29.068,-27.341,-26.199,-25.391,-24.792,-24.332,-23.969, // 2.7 - -23.676,-23.435,-23.234,-23.064,-22.920,-22.795,-22.687,-22.592}, // 2.7 - {-28.820,-27.115,-25.978,-25.172,-24.574,-24.115,-23.752, // 2.8 - -23.459,-23.218,-23.017,-22.848,-22.703,-22.579,-22.470,-22.376}, // 2.8 - {-28.540,-26.891,-25.768,-24.968,-24.372,-23.914,-23.552, // 2.9 - -23.259,-23.019,-22.818,-22.649,-22.504,-22.380,-22.272,-22.177}, // 2.9 - {-28.275,-26.681,-25.574,-24.779,-24.186,-23.729,-23.368, // 3.0 - -23.076,-22.836,-22.636,-22.467,-22.322,-22.198,-22.090,-21.996}, // 3.0 - {-27.993,-26.470,-25.388,-24.602,-24.014,-23.560,-23.200, // 3.1 - -22.909,-22.669,-22.470,-22.301,-22.157,-22.033,-21.925,-21.831}, // 3.1 - {-27.698,-26.252,-25.204,-24.433,-23.851,-23.401,-23.043, // 3.2 - -22.754,-22.515,-22.316,-22.148,-22.005,-21.881,-21.773,-21.679}, // 3.2 - {-27.398,-26.026,-25.019,-24.267,-23.696,-23.251,-22.896, // 3.3 - -22.609,-22.372,-22.174,-22.007,-21.864,-21.741,-21.634,-21.540}, // 3.3 - {-27.100,-25.791,-24.828,-24.102,-23.543,-23.106,-22.756, // 3.4 - -22.472,-22.238,-22.041,-21.875,-21.733,-21.611,-21.504,-21.411}, // 3.4 - {-26.807,-25.549,-24.631,-23.933,-23.391,-22.964,-22.621, // 3.5 - -22.341,-22.109,-21.915,-21.751,-21.610,-21.488,-21.383,-21.290}, // 3.5 - {-26.531,-25.310,-24.431,-23.761,-23.238,-22.823,-22.488, // 3.6 - -22.214,-21.986,-21.795,-21.633,-21.494,-21.374,-21.269,-21.178}, // 3.6 - {-26.239,-25.066,-24.225,-23.585,-23.082,-22.681,-22.356, // 3.7 - -22.089,-21.866,-21.679,-21.520,-21.383,-21.265,-21.162,-21.072}, // 3.7 - {-25.945,-24.824,-24.017,-23.405,-22.923,-22.538,-22.223, // 3.8 - -21.964,-21.748,-21.565,-21.410,-21.276,-21.160,-21.059,-20.970}, // 3.8 - {-25.663,-24.587,-23.810,-23.222,-22.761,-22.391,-22.088, // 3.9 - -21.838,-21.629,-21.452,-21.300,-21.170,-21.057,-20.958,-20.872}, // 3.9 - {-25.372,-24.350,-23.603,-23.038,-22.596,-22.241,-21.950, // 4.0 - -21.710,-21.508,-21.337,-21.190,-21.064,-20.954,-20.858,-20.774}, // 4.0 - {-25.076,-24.111,-23.396,-22.853,-22.429,-22.088,-21.809, // 4.1 - -21.578,-21.384,-21.220,-21.078,-20.957,-20.851,-20.758,-20.676}, // 4.1 - {-24.779,-23.870,-23.189,-22.669,-22.261,-21.934,-21.667, // 4.2 - -21.445,-21.259,-21.101,-20.965,-20.848,-20.746,-20.656,-20.578}, // 4.2 - {-24.486,-23.629,-22.983,-22.486,-22.095,-21.781,-21.524, // 4.3 - -21.311,-21.132,-20.980,-20.850,-20.737,-20.639,-20.553,-20.478}, // 4.3 - {-24.183,-23.382,-22.774,-22.302,-21.928,-21.627,-21.381, // 4.4 - -21.177,-21.005,-20.859,-20.734,-20.625,-20.531,-20.449,-20.376}, // 4.4 - {-23.867,-23.127,-22.561,-22.116,-21.761,-21.474,-21.238, // 4.5 - -21.043,-20.878,-20.738,-20.617,-20.513,-20.423,-20.344,-20.274}, // 4.5 - {-23.538,-22.862,-22.340,-21.926,-21.592,-21.320,-21.096, // 4.6 - -20.909,-20.751,-20.617,-20.502,-20.402,-20.315,-20.239,-20.172}, // 4.6 - {-23.234,-22.604,-22.120,-21.734,-21.422,-21.166,-20.953, // 4.7 - -20.776,-20.625,-20.497,-20.387,-20.291,-20.208,-20.135,-20.071}, // 4.7 - {-22.934,-22.347,-21.898,-21.541,-21.250,-21.010,-20.811, // 4.8 - -20.643,-20.500,-20.378,-20.273,-20.182,-20.102,-20.033,-19.971}, // 4.8 - {-22.637,-22.092,-21.676,-21.345,-21.075,-20.853,-20.666, // 4.9 - -20.508,-20.374,-20.259,-20.159,-20.073,-19.997,-19.931,-19.872}, // 4.9 - {-22.337,-21.835,-21.452,-21.147,-20.899,-20.693,-20.520, // 5.0 - -20.373,-20.247,-20.139,-20.046,-19.964,-19.892,-19.830,-19.774}, // 5.0 - {-22.049,-21.584,-21.230,-20.950,-20.721,-20.531,-20.372, // 5.1 - -20.236,-20.119,-20.019,-19.931,-19.855,-19.788,-19.729,-19.676}, // 5.1 - {-21.768,-21.337,-21.011,-20.754,-20.544,-20.370,-20.223, // 5.2 - -20.098,-19.991,-19.898,-19.817,-19.746,-19.683,-19.628,-19.579}, // 5.2 - {-21.494,-21.096,-20.796,-20.559,-20.367,-20.208,-20.074, // 5.3 - -19.960,-19.861,-19.776,-19.701,-19.636,-19.578,-19.527,-19.482}, // 5.3 - {-21.233,-20.861,-20.585,-20.368,-20.193,-20.048,-19.926, // 5.4 - -19.821,-19.732,-19.654,-19.586,-19.526,-19.473,-19.426,-19.384}, // 5.4 - {-20.983,-20.635,-20.380,-20.181,-20.021,-19.889,-19.778, // 5.5 - -19.683,-19.602,-19.531,-19.469,-19.415,-19.367,-19.324,-19.286}, // 5.5 - {-20.743,-20.418,-20.182,-19.999,-19.853,-19.733,-19.633, // 5.6 - -19.547,-19.474,-19.410,-19.354,-19.305,-19.261,-19.223,-19.189}, // 5.6 - {-20.515,-20.210,-19.991,-19.824,-19.690,-19.581,-19.490, // 5.7 - -19.413,-19.347,-19.290,-19.240,-19.196,-19.157,-19.122,-19.092}, // 5.7 - {-20.297,-20.011,-19.808,-19.654,-19.532,-19.434,-19.352, // 5.8 - -19.282,-19.223,-19.172,-19.127,-19.088,-19.054,-19.023,-18.996}, // 5.8 - {-20.090,-19.822,-19.633,-19.491,-19.381,-19.291,-19.218, // 5.9 - -19.156,-19.103,-19.057,-19.018,-18.983,-18.952,-18.925,-18.901}, // 5.9 - {-19.893,-19.642,-19.467,-19.337,-19.236,-19.155,-19.089, // 6.0 - -19.034,-18.987,-18.946,-18.912,-18.881,-18.854,-18.831,-18.810}, // 6.0 - {-19.705,-19.472,-19.309,-19.190,-19.098,-19.025,-18.966, // 6.1 - -18.917,-18.876,-18.840,-18.810,-18.783,-18.760,-18.739,-18.721}, // 6.1 - {-19.527,-19.310,-19.161,-19.051,-18.968,-18.903,-18.851, // 6.2 - -18.807,-18.771,-18.740,-18.713,-18.690,-18.670,-18.653,-18.637}, // 6.2 - {-19.357,-19.159,-19.022,-18.922,-18.847,-18.789,-18.743, // 6.3 - -18.704,-18.673,-18.646,-18.623,-18.603,-18.586,-18.571,-18.558}, // 6.3 - {-19.195,-19.016,-18.892,-18.803,-18.736,-18.684,-18.643, // 6.4 - -18.610,-18.583,-18.560,-18.540,-18.523,-18.509,-18.496,-18.485}, // 6.4 - {-19.042,-18.883,-18.772,-18.693,-18.634,-18.589,-18.553, // 6.5 - -18.525,-18.501,-18.481,-18.465,-18.451,-18.438,-18.428,-18.419}, // 6.5 - {-18.894,-18.758,-18.662,-18.593,-18.542,-18.503,-18.473, // 6.6 - -18.448,-18.428,-18.412,-18.398,-18.386,-18.376,-18.367,-18.359}, // 6.6 - {-18.752,-18.639,-18.559,-18.501,-18.458,-18.426,-18.400, // 6.7 - -18.380,-18.363,-18.350,-18.338,-18.328,-18.320,-18.313,-18.306}, // 6.7 - {-18.611,-18.523,-18.460,-18.415,-18.381,-18.355,-18.334, // 6.8 - -18.318,-18.304,-18.293,-18.284,-18.276,-18.269,-18.263,-18.258}, // 6.8 - {-18.471,-18.408,-18.362,-18.329,-18.304,-18.285,-18.269, // 6.9 - -18.257,-18.247,-18.238,-18.231,-18.224,-18.219,-18.214,-18.210}, // 6.9 - {-18.330,-18.290,-18.261,-18.239,-18.223,-18.211,-18.201, // 7.0 - -18.192,-18.185,-18.179,-18.174,-18.169,-18.165,-18.162,-18.159}, // 7.0 - {-18.190,-18.168,-18.154,-18.143,-18.135,-18.129,-18.124, // 7.1 - -18.120,-18.116,-18.112,-18.109,-18.106,-18.104,-18.102,-18.100}, // 7.1 - {-18.055,-18.047,-18.043,-18.042,-18.040,-18.039,-18.039, // 7.2 - -18.038,-18.037,-18.036,-18.035,-18.034,-18.033,-18.033,-18.032}, // 7.2 - {-17.929,-17.931,-17.935,-17.939,-17.943,-17.946,-17.948, // 7.3 - -17.950,-17.952,-17.953,-17.955,-17.956,-17.957,-17.958,-17.959}, // 7.3 - {-17.818,-17.826,-17.834,-17.842,-17.849,-17.855,-17.860, // 7.4 - -17.865,-17.869,-17.872,-17.875,-17.878,-17.881,-17.883,-17.886}, // 7.4 - {-17.724,-17.736,-17.747,-17.758,-17.767,-17.775,-17.782, // 7.5 - -17.788,-17.793,-17.798,-17.803,-17.807,-17.811,-17.815,-17.819}, // 7.5 - {-17.651,-17.665,-17.678,-17.690,-17.701,-17.710,-17.718, // 7.6 - -17.725,-17.732,-17.738,-17.744,-17.749,-17.755,-17.760,-17.765}, // 7.6 - {-17.601,-17.615,-17.629,-17.642,-17.653,-17.663,-17.672, // 7.7 - -17.680,-17.688,-17.695,-17.701,-17.708,-17.714,-17.720,-17.726}, // 7.7 - {-17.572,-17.587,-17.602,-17.614,-17.626,-17.636,-17.645, // 7.8 - -17.654,-17.662,-17.670,-17.677,-17.684,-17.691,-17.698,-17.704}, // 7.8 - {-17.565,-17.581,-17.595,-17.607,-17.619,-17.629,-17.638, // 7.9 - -17.647,-17.656,-17.664,-17.671,-17.679,-17.686,-17.693,-17.700}, // 7.9 - {-17.580,-17.594,-17.608,-17.620,-17.630,-17.640,-17.650, // 8.0 - -17.658,-17.667,-17.675,-17.682,-17.690,-17.697,-17.704,-17.711}, // 8.0 - {-17.613,-17.626,-17.639,-17.649,-17.659,-17.669,-17.677, // 8.1 - -17.686,-17.694,-17.701,-17.709,-17.716,-17.723,-17.730,-17.737}, // 8.1 - {-17.663,-17.675,-17.685,-17.695,-17.703,-17.711,-17.719, // 8.2 - -17.727,-17.734,-17.741,-17.748,-17.755,-17.761,-17.768,-17.774}, // 8.2 - {-17.728,-17.737,-17.745,-17.752,-17.759,-17.766,-17.772, // 8.3 - -17.778,-17.785,-17.791,-17.797,-17.803,-17.808,-17.814,-17.820}, // 8.3 - {-17.803,-17.809,-17.814,-17.818,-17.823,-17.828,-17.832, // 8.4 - -17.837,-17.842,-17.847,-17.852,-17.856,-17.861,-17.866,-17.871}, // 8.4 - {-17.884,-17.886,-17.888,-17.889,-17.891,-17.893,-17.896, // 8.5 - -17.899,-17.902,-17.905,-17.908,-17.912,-17.915,-17.919,-17.922}, // 8.5 - {-17.966,-17.964,-17.961,-17.959,-17.958,-17.958,-17.958, // 8.6 - -17.959,-17.960,-17.961,-17.963,-17.964,-17.966,-17.968,-17.970}, // 8.6 - {-18.040,-18.034,-18.028,-18.023,-18.019,-18.016,-18.013, // 8.7 - -18.012,-18.010,-18.010,-18.009,-18.009,-18.009,-18.009,-18.010}, // 8.7 - {-18.096,-18.087,-18.078,-18.071,-18.065,-18.059,-18.055, // 8.8 - -18.051,-18.047,-18.045,-18.042,-18.040,-18.039,-18.037,-18.036}, // 8.8 - {-18.125,-18.115,-18.105,-18.097,-18.089,-18.082,-18.076, // 8.9 - -18.070,-18.065,-18.061,-18.057,-18.053,-18.051,-18.048,-18.046}, // 8.9 - {-18.120,-18.112,-18.103,-18.095,-18.087,-18.079,-18.072, // 9.0 - -18.066,-18.060,-18.055,-18.050,-18.046,-18.042,-18.039,-18.036}, // 9.0 - {-18.083,-18.078,-18.071,-18.064,-18.057,-18.050,-18.044, // 9.1 - -18.037,-18.032,-18.026,-18.022,-18.017,-18.014,-18.010,-18.007}, // 9.1 - {-18.025,-18.022,-18.017,-18.012,-18.006,-18.000,-17.994, // 9.2 - -17.989,-17.984,-17.979,-17.975,-17.971,-17.968,-17.965,-17.963}, // 9.2 - {-17.957,-17.955,-17.952,-17.948,-17.943,-17.938,-17.934, // 9.3 - -17.929,-17.925,-17.922,-17.918,-17.916,-17.913,-17.911,-17.910}, // 9.3 - {-17.890,-17.889,-17.886,-17.882,-17.879,-17.875,-17.871, // 9.4 - -17.867,-17.864,-17.862,-17.860,-17.858,-17.857,-17.856,-17.855}, // 9.4 - {-17.831,-17.829,-17.826,-17.822,-17.819,-17.815,-17.812, // 9.5 - -17.810,-17.807,-17.806,-17.804,-17.803,-17.803,-17.803,-17.803}, // 9.5 - {-17.786,-17.782,-17.777,-17.773,-17.769,-17.766,-17.763, // 9.6 - -17.761,-17.759,-17.758,-17.757,-17.757,-17.757,-17.758,-17.759}, // 9.6 - {-17.753,-17.747,-17.741,-17.735,-17.731,-17.727,-17.724, // 9.7 - -17.722,-17.721,-17.720,-17.720,-17.720,-17.721,-17.722,-17.724}, // 9.7 - {-17.733,-17.724,-17.716,-17.709,-17.703,-17.699,-17.696, // 9.8 - -17.694,-17.693,-17.692,-17.692,-17.693,-17.694,-17.695,-17.697}, // 9.8 - {-17.723,-17.711,-17.700,-17.691,-17.685,-17.680,-17.676, // 9.9 - -17.674,-17.673,-17.672,-17.673,-17.673,-17.675,-17.676,-17.678}, // 9.9 - {-17.718,-17.702,-17.689,-17.679,-17.672,-17.667,-17.663, //10.0 - -17.660,-17.659,-17.659,-17.659,-17.660,-17.661,-17.663,-17.665}, //10.0 - {-17.713,-17.695,-17.681,-17.670,-17.662,-17.656,-17.653, //10.1 - -17.650,-17.649,-17.649,-17.649,-17.650,-17.651,-17.653,-17.655}, //10.1 - {-17.705,-17.686,-17.671,-17.660,-17.652,-17.647,-17.643, //10.2 - -17.641,-17.640,-17.640,-17.640,-17.641,-17.643,-17.645,-17.647}, //10.2 - {-17.690,-17.671,-17.657,-17.647,-17.640,-17.635,-17.632, //10.3 - -17.630,-17.630,-17.630,-17.631,-17.632,-17.634,-17.636,-17.639}, //10.3 - {-17.667,-17.649,-17.637,-17.629,-17.623,-17.619,-17.618, //10.4 - -17.617,-17.617,-17.618,-17.619,-17.621,-17.623,-17.626,-17.628}, //10.4 - {-17.635,-17.621,-17.611,-17.605,-17.601,-17.600,-17.599, //10.5 - -17.599,-17.601,-17.602,-17.604,-17.607,-17.609,-17.612,-17.615}, //10.5 - {-17.596,-17.585,-17.579,-17.576,-17.575,-17.575,-17.576, //10.6 - -17.578,-17.580,-17.582,-17.585,-17.588,-17.591,-17.595,-17.598}, //10.6 - {-17.550,-17.544,-17.542,-17.542,-17.544,-17.546,-17.548, //10.7 - -17.552,-17.555,-17.558,-17.562,-17.566,-17.570,-17.573,-17.577}, //10.7 - {-17.501,-17.500,-17.501,-17.504,-17.508,-17.513,-17.517, //10.8 - -17.521,-17.526,-17.530,-17.535,-17.539,-17.544,-17.548,-17.553}, //10.8 - {-17.449,-17.452,-17.457,-17.463,-17.470,-17.476,-17.482, //10.9 - -17.488,-17.493,-17.499,-17.504,-17.509,-17.514,-17.519,-17.524}, //10.9 - {-17.396,-17.403,-17.412,-17.420,-17.429,-17.437,-17.444, //11.0 - -17.451,-17.458,-17.464,-17.470,-17.476,-17.481,-17.487,-17.492}, //11.0 - {-17.344,-17.355,-17.366,-17.377,-17.387,-17.396,-17.405, //11.1 - -17.413,-17.420,-17.427,-17.434,-17.440,-17.446,-17.452,-17.458}, //11.1 - {-17.295,-17.307,-17.321,-17.333,-17.345,-17.355,-17.365, //11.2 - -17.373,-17.382,-17.389,-17.397,-17.404,-17.410,-17.417,-17.423}, //11.2 - {-17.249,-17.264,-17.278,-17.292,-17.304,-17.316,-17.326, //11.3 - -17.335,-17.344,-17.352,-17.360,-17.368,-17.375,-17.382,-17.389}, //11.3 - {-17.209,-17.225,-17.241,-17.255,-17.268,-17.280,-17.291, //11.4 - -17.301,-17.310,-17.319,-17.327,-17.335,-17.343,-17.350,-17.357}, //11.4 - {-17.177,-17.194,-17.210,-17.225,-17.239,-17.251,-17.262, //11.5 - -17.272,-17.282,-17.291,-17.300,-17.308,-17.316,-17.324,-17.331}, //11.5 - {-17.154,-17.172,-17.189,-17.204,-17.218,-17.230,-17.242, //11.6 - -17.252,-17.262,-17.272,-17.280,-17.289,-17.298,-17.306,-17.314}, //11.6 - {-17.144,-17.162,-17.179,-17.194,-17.208,-17.220,-17.232, //11.7 - -17.242,-17.253,-17.262,-17.271,-17.280,-17.289,-17.297,-17.306}, //11.7 - {-17.146,-17.164,-17.181,-17.196,-17.210,-17.222,-17.234, //11.8 - -17.245,-17.255,-17.265,-17.274,-17.283,-17.292,-17.301,-17.309}, //11.8 - {-17.163,-17.180,-17.197,-17.212,-17.225,-17.237,-17.249, //11.9 - -17.260,-17.270,-17.280,-17.289,-17.298,-17.307,-17.316,-17.325}, //11.9 - {-17.193,-17.211,-17.227,-17.241,-17.254,-17.266,-17.277, //12.0 - -17.288,-17.298,-17.308,-17.317,-17.327,-17.336,-17.345,-17.353}, //12.0 - {-17.239,-17.256,-17.271,-17.284,-17.297,-17.309,-17.320, //12.1 - -17.330,-17.340,-17.350,-17.359,-17.369,-17.378,-17.387,-17.395}, //12.1 - {-17.299,-17.315,-17.329,-17.342,-17.354,-17.365,-17.376, //12.2 - -17.386,-17.396,-17.405,-17.415,-17.424,-17.433,-17.442,-17.451}, //12.2 - {-17.373,-17.388,-17.402,-17.414,-17.425,-17.436,-17.446, //12.3 - -17.456,-17.466,-17.475,-17.484,-17.493,-17.502,-17.511,-17.520}, //12.3 - {-17.462,-17.476,-17.489,-17.500,-17.511,-17.521,-17.531, //12.4 - -17.541,-17.550,-17.559,-17.569,-17.578,-17.587,-17.595,-17.604}, //12.4 - {-17.567,-17.581,-17.592,-17.603,-17.613,-17.623,-17.632, //12.5 - -17.641,-17.651,-17.660,-17.669,-17.678,-17.686,-17.695,-17.704}, //12.5 - {-17.689,-17.701,-17.712,-17.722,-17.732,-17.741,-17.750, //12.6 - -17.759,-17.768,-17.777,-17.786,-17.795,-17.803,-17.812,-17.821}, //12.6 - {-17.829,-17.840,-17.851,-17.860,-17.869,-17.878,-17.887, //12.7 - -17.896,-17.904,-17.913,-17.922,-17.930,-17.939,-17.948,-17.956}, //12.7 - {-17.988,-18.000,-18.010,-18.019,-18.028,-18.036,-18.045, //12.8 - -18.053,-18.062,-18.070,-18.079,-18.087,-18.096,-18.104,-18.112}, //12.8 - {-18.171,-18.183,-18.192,-18.201,-18.210,-18.218,-18.227, //12.9 - -18.235,-18.243,-18.252,-18.260,-18.268,-18.277,-18.285,-18.293}, //12.9 - {-18.381,-18.393,-18.403,-18.413,-18.422,-18.430,-18.438, //13.0 - -18.447,-18.455,-18.463,-18.471,-18.479,-18.487,-18.495,-18.503}, //13.0 - {-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687, //13.1 - -18.695,-18.703,-18.711,-18.719,-18.726,-18.734,-18.742,-18.750}, //13.1 - {-18.912,-18.929,-18.943,-18.955,-18.966,-18.975,-18.984, //13.2 - -18.993,-19.001,-19.008,-19.016,-19.023,-19.031,-19.038,-19.045}, //13.2 - {-19.260,-19.283,-19.303,-19.320,-19.333,-19.345,-19.355, //13.3 - -19.364,-19.372,-19.380,-19.387,-19.394,-19.400,-19.407,-19.413}, //13.3 - {-19.704,-19.740,-19.771,-19.796,-19.816,-19.832,-19.845, //13.4 - -19.855,-19.863,-19.870,-19.876,-19.882,-19.887,-19.892,-19.897}, //13.4 - {-20.339,-20.386,-20.424,-20.454,-20.476,-20.492,-20.502, //13.5 - -20.509,-20.513,-20.516,-20.518,-20.520,-20.521,-20.523,-20.524}, //13.5 - {-21.052,-21.075,-21.093,-21.105,-21.114,-21.120,-21.123, //13.6 - -21.125,-21.126,-21.127,-21.128,-21.130,-21.131,-21.133,-21.135}, //13.6 - {-21.174,-21.203,-21.230,-21.255,-21.278,-21.299,-21.320, //13.7 - -21.339,-21.357,-21.375,-21.392,-21.408,-21.424,-21.439,-21.454}, //13.7 - {-21.285,-21.317,-21.346,-21.372,-21.395,-21.416,-21.435, //13.8 - -21.452,-21.468,-21.483,-21.497,-21.511,-21.524,-21.536,-21.548}, //13.8 - {-21.396,-21.429,-21.459,-21.486,-21.511,-21.532,-21.551, //13.9 - -21.569,-21.585,-21.600,-21.614,-21.627,-21.640,-21.652,-21.663}, //13.9 - {-21.516,-21.549,-21.580,-21.609,-21.635,-21.658,-21.678, //14.0 - -21.696,-21.713,-21.728,-21.742,-21.755,-21.767,-21.779,-21.790}, //14.0 - {-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804, //14.1 - -21.821,-21.837,-21.851,-21.864,-21.876,-21.887,-21.898,-21.908}, //14.1 - {-21.810,-21.831,-21.853,-21.874,-21.893,-21.910,-21.925, //14.2 - -21.938,-21.950,-21.961,-21.971,-21.980,-21.989,-21.998,-22.006}, //14.2 - {-22.009,-22.016,-22.026,-22.037,-22.048,-22.058,-22.066, //14.3 - -22.074,-22.081,-22.088,-22.094,-22.099,-22.105,-22.111,-22.117}, //14.3 - {-22.353,-22.317,-22.296,-22.284,-22.276,-22.270,-22.266, //14.4 - -22.262,-22.260,-22.258,-22.257,-22.257,-22.257,-22.258,-22.259}, //14.4 - {-22.705,-22.609,-22.552,-22.515,-22.488,-22.468,-22.451, //14.5 - 5-22.438,-22.427,-22.418,-22.410,-22.405,-22.400,-22.397,-22.395}, //14.5 - {-22.889,-22.791,-22.731,-22.690,-22.659,-22.634,-22.612, //14.6 - -22.594,-22.579,-22.566,-22.555,-22.546,-22.539,-22.533,-22.528}, //14.6 - {-23.211,-23.109,-23.041,-22.989,-22.945,-22.906,-22.872, //14.7 - -22.842,-22.816,-22.793,-22.774,-22.757,-22.743,-22.732,-22.722}, //14.7 - {-25.312,-24.669,-24.250,-23.959,-23.746,-23.587,-23.463, //14.8 - -23.366,-23.288,-23.225,-23.173,-23.131,-23.095,-23.066,-23.041}, //14.8 - {-25.394,-24.752,-24.333,-24.041,-23.829,-23.669,-23.546, //14.9 - -23.449,-23.371,-23.308,-23.256,-23.214,-23.178,-23.149,-23.124}, //14.9 - {-25.430,-24.787,-24.369,-24.077,-23.865,-23.705,-23.582, //15.0 - -23.484,-23.407,-23.344,-23.292,-23.249,-23.214,-23.185,-23.160}}; //15.0 - - double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; - int N, IT; - - WAVENO=FREQ/CLIGHTcm; - EVOLT=WAVENO/8065.479e0; - N=EVOLT*10.-20.; - if(N<=0 || N>=130) return 0.; - if(T[J]>=9000.) return 0.; - - EN=N*0.1+2.; - for(IT=0; IT<15; IT++) - CROSSOHT[IT]=CROSSOH[N-1][IT]+(CROSSOH[N][IT]-CROSSOH[N-1][IT])*(EVOLT-EN)/0.1; - IT=(T[J]-2000.)/500.; - IT=max(IT,0); - TN=(IT+1)*500.+1500.; - OHop=pow10(CROSSOHT[IT]+(CROSSOHT[IT+1]-CROSSOHT[IT])*(T[J]-TN)/500.); - return OHop*PARTITION_FUNCTIONS[J][IXOH]; -} - -void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ -{ -/* - double *XNFPC, *XNFPMG, *XNFPAL, *XNFPSI, *XNFPFE; -*/ -// double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); -// double C1OP_new(int), MG1OP_new(int); - int J; - -//printf("PATHLEN=%d\n",PATHLEN); - if(PATHLEN>0) - { - for(J=0; J=3.517915e15) X853=SEATON(3.517915e15,1.142e-17,2.0,4.29); - if(FREQ>=2.941534e15) X1020=SEATON(2.941534e15,4.410e-18,1.5,3.85); - if(FREQ>=2.653317e15) X1130=SEATON(2.653317e15,4.200e-18,1.5,4.34); - return X853*4.+X1020*C1020+X1130*C1130; -} - -double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ -{ - return (FREQ>=3.28805e15)? 9.*SEATON(3.28805e15,2.94e-18,1.,2.66):0; -} - -double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ -{ - double C1169, X1169, X824, XXX; - - C1169=6.*exp(-4.43/TKEV[J]); - X1169=0.; X824=0.; - - if(FREQ>=3.635492E15) X824=SEATON(3.635492E15,1.40E-19,4.,6.7); - if(FREQ>=2.564306E15) - { - XXX=(2.564306E15/FREQ); XXX=XXX*XXX*XXX; X1169=5.11E-19*XXX; - } - return X824*2.+X1169*C1169; -} - -double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ -{ - static double PEACH[14][6]= -/* 10000 12000 14000 16000 18000 20000 WAVE(A) */ - {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941},/* 500 */ - {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444},/* 600 */ - {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054},/* 759 */ - {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490},/* 760 */ - {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933},/* 1905 */ - {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246},/* 1906 */ - {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947},/* 1975 */ - {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709},/* 1976 */ - {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592},/* 3245 */ - {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082},/* 3246 */ - {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153},/* 3576 */ - {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581},/* 3577 */ - {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414},/* 3900 */ - {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}};/* 4200 */ - static double FREQSI[7]={4.9965417e15,3.9466738e15,1.5736321e15, - 1.5171539e15,9.2378947e14,8.3825004e14, - 7.6869872e14}; -/* 2P,2D,2P,2D,2P */ - static double FLOG[9]={36.32984,36.14752,35.91165,34.99216,34.95561, - 34.45941,34.36234,34.27572,34.20161}; - static double TLG[6]={9.21034,9.39266,9.54681,9.68034,9.79813,9.90349}; - double DT, D, D1, XWL1, XWL2; - int NT, N; - - NT=min(5,(int)floor(T[J]/2000.)-4); if(NT<1) NT=1; - DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); - for(N=0; N<7; N++) if(FREQ>FREQSI[N]) break; - D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); -/* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN - The checks below should be against 1 and 13 and not 2 and 14 as N is smaller - by one compared to it FOTRAN counterpart */ - if(N>1) N=2*N-2; - if(N==13) N=12; - D1=1.-D; - XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; - XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; - return exp(XWL1*(1.-DT)+XWL2*DT)*6.; -} - -double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ -{ - double C1218, C1420, X1218, X1420, X1044, XXX; - - C1218=10.*exp(-1.697/TKEV[J]); - C1420=6.*exp(-3.142/TKEV[J]); - X1044=0.; X1218=0.; X1420=0.; - if(FREQ>=2.870454e15) - { - XXX=(2.870454e15/FREQ); XXX=XXX*XXX*XXX; X1044=1.08e-19*XXX; - } - if(FREQ>=2.460127e15) X1218=1.64e-17*sqrt(2.460127e15/FREQ); - if(FREQ>=2.110779e15) X1420=SEATON(2.110779e15,4.13e-18,3.,0.69); - return X1044+X1218*C1218+X1420*C1420; -} - -void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ -{ -// double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); - int J; - - for(J=0; Jahot[J]/100.) ahot[J]+=XX/exp(A[L+5]/TKEV[J]); - } - } - for(J=0; J3) - { - species=(IDL_STRING *)arg[3]; - key=0; - if(n==5) - { - a4=(IDL_STRING *)arg[4]; - if(!strncmp(a4->s, "new", a4->slen)) key=1; - if(!strncmp(a4->s, "old", a4->slen)) key=2; - if(!strncmp(a4->s, "fraction", a4->slen)) key=3; - } - if(!strcmp(species->s, "C1")) - { - switch(key) - { - case 0: for(i=0; is, "Mg1")) - { - switch(key) - { - case 0: for(i=0; is, "Al1")) - { - switch(key) - { - case 0: for(i=0; is, "Si1")) - { - switch(key) - { - case 0: for(i=0; is, "Fe1")) - { - switch(key) - { - case 0: for(i=0; is, "CH")) - { - switch(key) - { - case 0: for(i=0; is, "NH")) - { - switch(key) - { - case 0: for(i=0; is, "OH")) - { - switch(key) - { - case 0: for(i=0; is); - return result; - } - } - else - { - for(i=0; i3) - { - species=(IDL_STRING *)arg[3]; - if(!strcmp(species->s, "N1")) - { - for(i=0; is, "O1")) - { - for(i=0; is, "Mg2")) - { - for(i=0; is, "Si2")) - { - for(i=0; is, "Ca2")) - { - for(i=0; is); - return result; - } - } - else - { - for(i=0; i=POTION[SPINDEX[LINE]]) - { - if(!OPEN) - { - file12=fopen("syntherr.log", "wt"); - if(file12!=NULL) OPEN=1; - if(OPEN) fprintf(file12,"Lines are numbered from 0\n"); - } - AUTOION[LINE]=1; - if(GAMQST[LINE]>0.0 && GAMVW[LINE]>0.0) - { - if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", - strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); - } - else - { - if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", - strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); - MARK[LINE]=2; - } - } - } - if(OPEN) fclose(file12); - -/* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, - JUST PUT IT IN HERE!!! */ - -} - -extern "C" char const * SME_DLL Ionization(int n, void *arg[]) -{ -/* - Interface routine between the C++ part of SME the FORTRAN 77 code - eosmag that solves the equation of molecular equilibrium. All it does - is to compile the list of species from the line list, pass them to - the eqcount subroutine in eosmag. eqcount counts the number of - different species N_SPLIST including the basic set defined in eosmag. - ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and - SPINDEX[NLINES] -*/ - - int LINE; - char *species_list; - int i, NITER, nelem, eos_mode, pf_mode, j; - int use_electron_density_from_EOS, use_particle_density_from_EOS, - use_gas_density_from_EOS; - short switches; - char *c, tmpname[13]; - float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, - Pgas,Pelec, max_Ne_err; - int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; - - if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} - if(!flagABUND) {strncpy(result, "Abundances not set", 511); return result;} - if(!flagLINELIST) {strncpy(result, "No line list set yet", 511); return result;} - if(SPLIST!=NULL) FREE(SPLIST); - - species_list=NULL; -// species_list=(char *)calloc(NLINES, 8); - CALLOC(species_list, NLINES*8, char); - if(species_list==NULL) - { - strncpy(result, "No enough space in EOS_count_species", 511); return result; - } - -/* The only allowed argument in call to Ionization contains switches - indicating that electron and/or particle density - must be substituted with number densities computed by EOS*/ - if(n>0) - { - switches=*(short *)arg[0]; - use_particle_density_from_EOS=(switches&0x01); - use_electron_density_from_EOS=(switches&0x02); - use_gas_density_from_EOS =(switches&0x04); - dump01 =(switches&0x08); - dump02 =(switches&0x10); - return_pfs =(switches&0x20); -// return1 =(switches&0x20); -// return2 =(switches&0x40); -// return3 =(switches&0x80); - } - else - { - use_particle_density_from_EOS=0; - use_electron_density_from_EOS=0; - use_gas_density_from_EOS =0; - dump01 =0; - dump02 =0; - return_pfs =0; -// return1 =0; -// return2 =0; -// return3 =0; - } - - for(LINE=0; LINEmax_Ne_err) - { - i_max_Ne_err=i; - max_Ne_err=fabs(XNE[i]-XNE_estim)/XNE[i]; - } -// if(i==NRHOX-19 && return1) -// { -// strncpy(result, "Ionization: debug return1", 511); -// return result; -// } -// if(i==NRHOX-18 && return2) -// { -// strncpy(result, "Ionization: debug return2", 511); -// return result; -// } -// if(i==NRHOX-17 && return3) -// { -// strncpy(result, "Ionization: debug return3", 511); -// return result; -// } - H1FRACT[i] =FRACT[i][IXH1 ]*PARTITION_FUNCTIONS[i][IXH1 ]; - HE1FRACT[i] =FRACT[i][IXHE1]*PARTITION_FUNCTIONS[i][IXHE1]; - H2molFRACT[i]=FRACT[i][IXH2mol]*PARTITION_FUNCTIONS[i][IXH2mol]; -// eqstat_(pf_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, -// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, -// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, -// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); -// printf("T, Hpf= %12g %12g\n", TEMP, PARTITION_FUNCTIONS[i][0]); -// eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, -// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, -// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, -// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); -// TEMP=T[i]; XNELEC=XNE[i]; XNATOM=XNA[i]; -// eqstat_(pf_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, -// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, -// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, -// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); -// eqstat_(eos_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, -// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, -// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, -// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); - XNE_eos[i]=XNE_estim; - XNA_eos[i]=XNA_estim; - RHO_eos[i]=RHO_estim; - -//if(dump01) printf("%d %g %g %g %g %g %d %d\n",i,TEMP,XNA[i],H1FRACT[i],HE1FRACT[i], -// FRACT[i][3],IXH1,IXHE1); -// printf("%d %g %g %g %g %s\n",i,TEMP,ABUND[26],POTION[SPINDEX[10]-1], -// FRACT[i][SPINDEX[0]-1],Terminator(SPLIST+8*(SPINDEX[0]-1),8)); -//if(dump01) printf("%d %g %g %g %g %g %g %g %g %d\n",i,TEMP,XNA[i],XNE[i],RHO[i], -// XNE_estim,XNA_estim,RHO_estim,FRACT[i][SPINDEX[1]-1],NITER); - -if(dump02) -{ -// printf("%d %d %s %f %f\n",i,38,Terminator(SPLIST+8*38,8), -// PARTITION_FUNCTIONS[i][38], // Mg -// log10(FRACT[i][38]/RHO[i])); -// printf("%d %d %s %f %f\n",i,39,Terminator(SPLIST+8*39,8), -// PARTITION_FUNCTIONS[i][39], // Mg+ -// log10(FRACT[i][39]/RHO[i])); -// printf("%d %d %s %f %f\n",i,51,Terminator(SPLIST+8*51,8), -// PARTITION_FUNCTIONS[i][51], // S -// FRACT[i][51]); - printf("%f %d %d %s %f %f\n",TEMP,i,79,Terminator(SPLIST+8*79,8), - PARTITION_FUNCTIONS[i][79], // Fe - log10(FRACT[i][79]*PARTITION_FUNCTIONS[i][79]/RHO[i])); - printf("%f %d %d %s %f %f\n",TEMP,i,80,Terminator(SPLIST+8*80,8), - PARTITION_FUNCTIONS[i][80], // Fe+ - log10(FRACT[i][80]*PARTITION_FUNCTIONS[i][80]/RHO[i])); - printf("%f %d %d %s %f %f\n",TEMP,i,145,Terminator(SPLIST+8*145,8), - PARTITION_FUNCTIONS[i][145],// CN - log10(FRACT[i][145]*PARTITION_FUNCTIONS[i][145]/RHO[i])); -} - -if(dump01 && i==NRHOX-1) -{ - printf("Atmospheric layer #%d out of %d (%g %g %g)\n",i,NRHOX-1,T[i],XNE[i],XNA[i]); - printf("N_SPLIST=%d, RHO[i]=%g\n", N_SPLIST, RHO[i]); - for(j=0;j0.5) - { - snprintf(result, 511, - "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", - round(max_Ne_err*100),i_max_Ne_err+1); - return result; - } - - return &OK_response; -} - -extern "C" char const * SME_DLL GetFraction(int n, void *arg[]) -{ - short i, l, mode; - IDL_STRING *a0; - char sp[9]; - int j; - double *a; - - if(!flagMODEL) - { - strncpy(result, "No model atmosphere has been set", 511); - return result; - } - - mode=*(short *)arg[1]; /* Return mode=0 - number densities - =1 - partition functions - other - number densities/pf */ - if(!flagIONIZ && mode != 1) - { - strncpy(result, "Molecular-ionization equilibrium was not computed", 511); - return result; - } - - if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} - a0=(IDL_STRING *)arg[0]; /* Pointer to the name of species */ - - if(!strncmp("e-", a0->s, a0->slen)) mode=10; /* Ignore PF when dealing - with electrons */ - l=*(short *)arg[2]; /* Array length */ - a=(double *)arg[3]; /* Array */ - - for(i=0; is, a0->slen)) - { - switch(mode) - { - case 0: for(j=0; js, a0->slen)); - return result; -} - -extern "C" char const * SME_DLL GetDensity(int n, void *arg[]) -{ - short l; - char sp[9]; - int j; - double *a; - - if(!flagMODEL) - { - strncpy(result, "No model atmosphere has been set", 511); - return result; - } - - if(!flagIONIZ) - { - strncpy(result, "Molecular-ionization equilibrium was not computed", 511); - return result; - } - - if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} - l=*(short *)arg[0]; /* Array length */ - a=(double *)arg[1]; /* Array */ - for(j=0; j10) /* New SME software capable of using predefined wavelength grid */ - { - NMU= *(short *)arg[0]; /* Number of limb points */ - MU= (double *)arg[1]; /* Array of limb points */ - FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED= (double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE= *(int *)arg[4]; /* Length of the arrays for synthesis */ - NWL= *(int *)arg[5]; /* Length of predefined wavelength vector */ - WL= (double *)arg[6]; /* Array for wavelengths */ - TABLE= (double *)arg[7]; /* Array for synthetic spectrum */ - EPS1= *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ - EPS2= *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ - keep_lineop=*(short *)arg[10]; /* For several spectral segments there is no - point recomputing line opacities. This flag - tells when recalculations are needed */ - - if(PATHLEN==0 && n>12) - { - PATHLEN=(*(IDL_STRING *)arg[12]).slen; - strncpy(PATH,(*(IDL_STRING *)arg[12]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ - PATH[PATHLEN]='\0'; - change_byte_order=1; - change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ - } - } - else /* Old SME software */ - { - NMU=*(short *)arg[0]; /* Number of limb points */ - MU=(double *)arg[1]; /* Array of limb points */ - FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED=(double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE=*(long *)arg[4]; /* Length of the arrays for synthesis */ - WL=(double *)arg[5]; /* Array for wavelengths */ - TABLE=(double *)arg[6]; /* Array for synthetic spectrum */ - EPS1=*(double *)arg[7]; /* Accuracy of the radiative transfer integration */ - EPS2=*(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ - change_byte_order=0; - } - - if(NMU>MUSIZE) - { - snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); - return result; - } - - if(n>11) /* Check if continuum is needed at every wavelength */ - { /* If this flag is true FCBLUE must be an arrays of */ - /* the size NWSIZE. On exit FCRED keeps its meaning */ - long_continuum=*(short *)arg[11]; - } - else long_continuum=0; - - if(!keep_lineop) - { - /* Allocate temporary arrays */ - - // printf("Calculate line opacity"); - CALLOC(YABUND,NLINES, double); - CALLOC(XMASS, NLINES, double); - CALLOC(EXCUP, NLINES, double); - CALLOC(ENU4, NLINES, double); - CALLOC(ENL4, NLINES, double); - // for(im=NRHOX-2; imEPS1); - Wlim_left [line]=max(WW-delta_lambda,0.); - Wlim_right[line]=min(WW+delta_lambda,2000000.); - } - } - // for(line=0; lineRADIUS+RAD_ATMO[NRHOX-1])?1:0; -//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); - if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ - { - for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; -//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); - deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both - path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment - path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring - rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path - for(im=1;im 81) - { - strncpy(result, "SME library is limited to maximum 81 mu angles", 511); - return result; - } - MU =(double *)arg[1]; /* Array of limb points */ - NWSIZE =*(int *)arg[2]; /* Length of the arrays for synthesis */ - TABLE =(float *)arg[3]; /* Array for synthetic spectrum */ - EPS1 =*(double *)arg[4];/* Accuracy of the radiative transfer integration */ - if(NWSIZE0 && NWL<=NWSIZE) - { - line_first=0; line_last=NLINES-1; - while(Wlim_right[line_first]WL[NWL-1] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) - { -// Next pair of wavelength points associated with the next line - IWL++; - if(IWL>NWSIZE-1) return 1; - WL[IWL]=(WW+WL[IWL-1])*0.5; // Intermediate wavelength step - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES-1); - if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && - ALMAX[line]WL[IWL] && - ALMAX[line]=NWSIZE-1) return 1; - WL[IWL]=WW; // Put a point in the line center - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES-1); - if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && - ALMAX[line]WL[IWL] && - ALMAX[line]DWL_MIN) IWL++; - if(IWL>NWSIZE-1) return 1; - WL[IWL]=WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); - for(IMU=0;IMU=NWSIZE-1) return 1; - for(i=NWL; i>IWL; i--) - { - WL[i]=WL[i-1]; - for(IMU=0; IMU=line_last; line--) - { - if(Wlim_left[line]WL[IWL] && MARK[line]==0) - { - line_first=line; break; - } - } - IWL+=2; /* Advance to the next point */ - } - else - { -/* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ - - for(line=0; line<=line_first; line++) - { - if(Wlim_right[line]>WL[IWL-1] && MARK[line]==0) - { - line_first=line; break; - } - } - for(line=line_last; line>=line_first; line--) - { - if(Wlim_left[line]0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it - { // No adaptive grid in this case - if(!long_continuum) - { - OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); - } - - line_first=0; line_last=NLINES-1; - while(Wlim_right[line_first]WL[NWL-1] && line_firstWL[IWL] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) - { - // printf("Inside\n"); - // fflush(stdout); - IWL++; - if(IWL>NWSIZE-1) return 1; -// Add one point between the previous point and the next line center - WL[IWL]=(WW+WL[IWL-1])*0.5; // Half-way between the next line center and the previous wavelength point - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); - if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && - ALMAX[line]WL[IWL] && - ALMAX[line]NWSIZE-1) return 1; - WL[IWL]=WW; // Smack in the next line center - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); - if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && - ALMAX[line]WL[IWL] && - ALMAX[line]DWL_MIN) IWL++; - if(IWL>NWSIZE-1) return 1; - WL[IWL]=WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); - TBINTG(NMU, rhox, opacity_tot, source, TABLE+IWL*NMU); - debug_print=1; - TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); - debug_print=0; - if(long_continuum) - { - for(IMU=0; IMU=NWSIZE-1) return 1; - for(i=NWL; i>IWL; i--) - { - WL[i]=WL[i-1]; - for(IMU=0; IMU=line_last; line--) - { - if(Wlim_left[line]WL[IWL]) - { - line_first=line; break; - } - } - -// printf("Moving right. New wavelength is % g, First:%d Last:%d\n",WL[IWL+2],line_first,line_last); - IWL+=2; /* Advance to the next point */ - } - else - { -/* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ - - for(line=0; line<=line_first; line++) - { - if(Wlim_right[line]>WL[IWL-1]) - { - line_first=line; break; - } - } - for(line=line_last; line>=line_first; line--) - { - if(Wlim_left[line]0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point - OPC_C=(MOTYPE==0)?COPWL[IM-1]/COPSTD[IM-1]:COPWL[IM-1]; -/* -!::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: -! New version based on monotoneous quadratic Bezier splines -! -! If we define for points A and B along a ray: -! u = (tau - tau_a)/(tau_b - tau_a) -! then any function can be fit with a Bezier spline as -! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) -! where C is the local control parameter. -! -! We solve RT using short characteristics method in order to get the intensity -! propagating through point IM in the direction IM+1->IM->IM+1: -! I_b = eps * I_a + b -! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab -! eps = exp(-delta) -! delta = tau_b - tau_a -! delta' = tau_c - tau_b -! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) -! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) -! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) -! S_a - source function in the upwind point A -! S_b - source function in the central point B -! Cont_ab - local control parameter -! -! Control parameter for interval [x_a, x_b] can be computed in two ways -! C' = f(x_a) + delta/2*S'_a -! and -! C" = f(x_b) - delta/2*S'_b -! -! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 -! For the first step: Cont_ab = C" -! For the last step: Cont_ab = C' -! -! If D(b-1/2)*D(b+1/2) > 0 then -! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) -! Else -! S'_b = 0 -! -! D(b-1/2) = (S_b - S_a) / delta -! D(b+1/2) = (S_c - S_b) / delta' -! lambda = [1 + delta'/(delta + delta')]/3 -! -! A few additional notations: -! U_0 = 1 - eps -! U_1 = 2/delta -! U_2 = 2/delta^2 = U_1/delta -! U_3 = U_0 * U_1 -! U_4 = U_3 / delta -! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 -! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 -! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 -! -! Special care must be take when delta is small. -! In this case (using x instead of delta to make formulas shorter) -! -! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 -! U_1 = 2/x -! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 -! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 -! and -! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 -! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 -! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 -! -! Note that we kept the 3rd order in x throughout the whole expansion. -! -! In order to compute delta and delta' we approximate the opacity between -! points [A,B] and [B,C] with Bezier spline as explained above and integrate -! the optical path analytically. Note that the control parameters are different -! for [A,B] and [B,C]: -! delta = L_ab/3*(k_a + k_b + C_ab) -! delta' = L_bc/3*(k_b + k_c + C_bc) -! -! C_ab = k_b - d_ab/2*S'_b -! C_bc = k_b + d_bc/2*S'_b -! -! Now to the the actual computing. delta and delta' first (assuming equispaced -! geometrical grid lambda is 1/2): -*/ - STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; - STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - INTENSITY=EPS*INTENSITY+B; - } - -/* Continuum intensity at the surface */ - - return INTENSITY*FLUX_SCALE; -} - -void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], - double *RESULT, int grazing) -{ -/* - RT solver - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG. This version is for spherical models -*/ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - int IM, IMU; - -/* Useful things for the Planck function */ - - SRC_B=source[NRHOX-1]; // Source function - SRC_C=source[NRHOX-2]; - OPC_B=opacity[NRHOX-1]; // Opacities - OPC_C=opacity[NRHOX-2]; - DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); - INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary - - SPRIME_SAVE=0.0; // Initialize S' - - for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=source[IM-1]; // Downwind point - OPC_C=opacity[IM-1]; -/* - Steps in monochromatic optical depth -*/ - STEP_AB=(RHOX[IM+1]-RHOX[IM ]); - STEP_BC=(RHOX[IM ]-RHOX[IM-1]); - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - INTENSITY=EPS*INTENSITY+B; - } - *RESULT=INTENSITY*FLUX_SCALE; -} - -void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) -{ -/* - RT solver - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG -*/ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - int IM; - -/* Useful things for the Planck function */ - - SRC_B=source[NRHOX-1]; // Source function - SRC_C=source[NRHOX-2]; - OPC_B=opacity[NRHOX-1]; // Opacities - OPC_C=opacity[NRHOX-2]; - DBNU=2.0*(SRC_B-SRC_C)/((rhox[NRHOX-1]-rhox[NRHOX-2])*(OPC_B+OPC_C)); - INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the bottom - - SPRIME_SAVE=0.0; // Initialize S' - - for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=source[IM-1]; // Downwind point - OPC_C=opacity[IM-1]; -/* - Steps in monochromatic optical depth -*/ - STEP_AB=(rhox[IM+1]-rhox[IM ]); - STEP_BC=(rhox[IM ]-rhox[IM-1]); - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - INTENSITY=EPS*INTENSITY+B; - } - *RESULT=INTENSITY*FLUX_SCALE; -} - -void TBINTG(int Nmu, double rhox[], double opacity[], double source[], - double RESULT[]) -{ -/* - RT solver for plane parallel geometry - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG - Feb 14, 2011 Move the mu loop inside TBINTG to speed up things -*/ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; - double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; - int IM, imu; - -// struct rusage r_usage; -// time_t t1; -// getrusage(0, &r_usage); -// t1=r_usage.ru_utime.tv_sec; - -/* Useful things for the Planck function */ - - SRC_B=source[NRHOX-1]; // Source function - SRC_C=source[NRHOX-2]; - OPC_B=opacity[NRHOX-1]; // Opacities - OPC_C=opacity[NRHOX-2]; - for(imu=0;imu0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=source[IM-1]; // Downwind point - OPC_C=opacity[IM-1]; -/* - Steps in monochromatic optical depth -*/ - for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -// if(debug_print && imu == 0) -// { -// printf("%12.8e %12.8e\n",COPSTD[IM+1],COPSTD[IM-1]); -// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", -// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); -// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", -// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); -// return; -// } -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE[imu]; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE[imu]=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; -// if(debug_print && imu == 0) -// { -// printf("%3d %12.8e %12.8e %12.8e\n", -// IM,rhox[IM],OPC_B,SRC_B; -// printf("%12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", -// EPS,INTENSITY[imu],B,SRC_B,SRC_A,CNTR_AB,EPS*INTENSITY[imu]+B); -// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", -// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1); -// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", -// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); -// return; -// } - INTENSITY[imu]=EPS*INTENSITY[imu]+B; - } - } - - for(imu=0;imuMUSIZE) - { - snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); - return result; - } - - if(MOTYPE==3) /* If things get spherical initialize a 2D array of MUs and do the RT */ - { - double sintheta, deltaR, meanR, meanZ, path; - int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; -/* - The main idea here is that we simply scale up delta m (or delta tau) by the ratio of - geometrical path along the ray and along the radius. Rays are characterized by the impact - parameter P that is derived from Mu at the outer surface. Z distance along the ray is - measured from the plane perpendicular to the line-of-sight and crossing the stellar center. - The main relation is: Z^2 = R^2 - P^2. - Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 - dZ/dR = ------- = ------------- * ------- = -------. - R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 - The corresponding change in dm is then: - dZ Rmean - dm_sph = dm_rad * -- = dm_rad * ----- - dR Zmean -*/ - for(imu=0;imuRADIUS+RAD_ATMO[NRHOX-1])?1:0; -//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); - if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ - { - for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; -//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); - deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both - path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment - path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring - rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path - for(im=1;im0 && NWL<=NWSIZE) - { - line_first=0; line_last=NLINES-1; - while(Wlim_right[line_first]WL[NWL-1] && line_first0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it - { // No adaptive grid in this case - line_first=0; line_last=NLINES-1; - while(Wlim_right[line_first]WL[NWL-1] && line_first0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=source[IM-1]; // Downwind point - OPC_C=opacity[IM-1]; -/* - Steps in monochromatic optical depth -*/ - for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE[imu]; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE[imu]=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - for(JM=NRHOX-1; JM>IM; JM--) RESULT[imu*NRHOX+JM]*=EPS; - RESULT[imu*NRHOX+IM]=B*FLUX_SCALE; - - } - } -} - -void Contrib_Intens_SPH(int NRHOX, double RHOX[], double opacity[], double source[], - double *RESULT, int grazing) -{ -/* - RT solver - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG. This version is for spherical models -*/ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - int IM, JM; - -/* Useful things for the Planck function */ - - SRC_B=source[NRHOX-1]; // Source function - SRC_C=source[NRHOX-2]; - OPC_B=opacity[NRHOX-1]; // Opacities - OPC_C=opacity[NRHOX-2]; - DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); - INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary - RESULT[NRHOX-1]=INTENSITY*FLUX_SCALE; - - SPRIME_SAVE=0.0; // Initialize S' - - for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=source[IM-1]; // Downwind point - OPC_C=opacity[IM-1]; -/* - Steps in monochromatic optical depth -*/ - STEP_AB=(RHOX[IM+1]-RHOX[IM ]); - STEP_BC=(RHOX[IM ]-RHOX[IM-1]); - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - for(JM=NRHOX-1; JM>IM; JM--) RESULT[JM]*=EPS; - RESULT[IM]=B*FLUX_SCALE; - } -} - -void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) -{ -/* - Quadratic DELO with Bezier spline RT solver - AUTHOR: N.Piskunov - LAST UPDATE: May 4, 2009 -*/ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - double CONWL5, HNUK, MU, XK[MOSIZE]; - int IM, IMU; - -/* Useful things for the Planck function */ - - CONWL5=exp(50.7649141-5.*log(WLCENT[LINE])); - HNUK=1.43868e8/WLCENT[LINE]; - -// if(LINE==42177) OPMTRX1(LINE,XK,1); else OPMTRX1(LINE,XK,0); - OPMTRX1(LINE,XK); - -// if(LINE==42177) for(IM=0; IM0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point - OPC_C=XK[IM-1]; -/* - Steps in monochromatic optical depth -*/ - STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; - STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - // printf("DELTA=%f, STEP_AB=%f, OPC_A=%f, OPC_B=%f, CNTR_AB=%f\n", DELTA, STEP_AB, OPC_A, OPC_B, CNTR_AB); - // fflush(stdout); - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - INTENSITY=EPS*INTENSITY+B; - // printf("point B: IM=%d MU=%f\n", IM, MU); - // printf("point B: INTENSITY=%f, EPS=%f, B=%f\n", INTENSITY, EPS, B); - // fflush(stdout); - } - RESULT[IMU]=INTENSITY*FLUX_SCALE; - } -} - -#undef FLUX_SCALE - -extern "C" char const * SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ -{ - int MOTYPE_orig; - short i, j, nrhox; - double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; - - if(n<3) {strncpy(result, "Not enough arguments", 511); return result;} - WAVE=*(double *)arg[0]; /* Wavelength */ - i=*(short *)arg[1]; /* Length of IDL opacity array */ - nrhox=min(NRHOX, i); - a1=(double *)arg[2]; /* Line opacity */ - a2=(double *)arg[3]; /* Continuum opacity including scatter */ - a3=(double *)arg[4]; /* Scatter */ - a4=(double *)arg[5]; /* Total source function */ - a5=(double *)arg[6]; /* Continuum source function */ - MOTYPE_orig=MOTYPE; /* Save MOTYPE */ - MOTYPE=-1; /* Set MOTYPE to return only line opacity */ - -/* Allocate temporary arrays */ - - CALLOC(XK, NRHOX, double); - CALLOC(XC, NRHOX, double); - CALLOC(SRC, NRHOX, double); - CALLOC(SRC_CONT, NRHOX, double); - - AutoIonization(); - OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES-1); - - for(i=0; i0.0)?GAMRAD[LINE]:0.222e16/(WLC*WLC); -// if(!strncmp(spname+8*LINE, "CN ", 3)) GAMRAD[LINE]=6.3932e4; - -/* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; - Stark damping for those will be computed in subroutine GAMHE */ - - IDHEL[LINE]=-1; - if(!strncmp(spname+8*LINE, "He ", 3) && !MARK[LINE]) - { - switch((int)floor(WLC)) - { - case 3819: IDHEL[LINE]= 0; break; - case 3867: IDHEL[LINE]= 1; break; - case 3871: IDHEL[LINE]= 2; break; - case 3888: IDHEL[LINE]= 3; break; - case 3926: IDHEL[LINE]= 4; break; - case 3964: IDHEL[LINE]= 5; break; - case 4009: IDHEL[LINE]= 6; break; - case 4120: - case 4121: IDHEL[LINE]= 7; break; - case 4143: IDHEL[LINE]= 8; break; - case 4168: - case 4169: IDHEL[LINE]= 9; break; - case 4437: IDHEL[LINE]=10; break; - case 4471: IDHEL[LINE]=11; break; - case 4713: IDHEL[LINE]=12; break; - case 4921: - case 4922: IDHEL[LINE]=13; break; - case 5015: - case 5016: IDHEL[LINE]=14; break; - case 5047: IDHEL[LINE]=15; break; - case 5875: IDHEL[LINE]=16; break; - case 6678: IDHEL[LINE]=17; break; - case 4026: IDHEL[LINE]=18; break; - case 4387: - case 4388: IDHEL[LINE]=19; break; - default: break; - } - } - -/* Doppler broadening: DOPL is in fact delta_lambda/lambda - DLDOPL is delta_lambda in Angstroems - DNDOPL is delta_nu in Hz. */ - - DOPL=sqrt(TEMPER*XMASS[LINE]+VTURB2); - DLDOPL=WAVE*DOPL; - VVOIGT[ITAU][LINE]=1./DLDOPL; - DNDOPL=DOPL/WAVE; - - if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line - { -// int NBLO, NBUP; - double HNORM; - -// NBLO=(int)(GAMQST[LINE]+0.1); -// NBUP=(int)(GAMVW[LINE] +0.1); - -// HNORM=SQRTPI*EFRACT*CLIGHT*YABUND[LINE]*XSTIM/XXRHO; - HNORM=SQRTPI*EFRACT*YABUND[LINE]*XSTIM/XXRHO; - VVOIGT[ITAU][LINE]=DOPL; - LINEOP[ITAU][LINE]=HNORM; - ALMAX[LINE]=1.e6; -// printf("%2d %11.5e %11.5e %11.5e %11.5e\n", -// ITAU,SQRTPI*EFRACT,YABUND[LINE],XSTIM,XXRHO); - } - else // Non-hydrogen line - { - -/* Qudratic Stark effect (if the constant is available, compute according - to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich - tables are used. */ - - if(IDHEL[LINE]<0) /* If not Helium */ - { - if(GAMQST[LINE]>0.0 || AUTOION[LINE]) GQST=GAMQST[LINE]*TEMP6; - else - { - GQST=(ion-1)?5.42e-7*ENU4[LINE]*XNELEC/((ion+1)*(ion+1)): - 2.26e-7*ENU4[LINE]*XNELEC; - } - } - else /* Compute Stark broadenning for Helium separately */ - { - GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); - } - -/* Van der Waals damping parameter */ - if(ANSTEE[LINE]) - { -/* - This van der Waals part is written by Paul Barklem - Compute the broadening by hydrogen from cross-section data which is in m^2 - Unpack the temperature dependent van der Waals parameters: - integer part is SIGMA and decimal part is ALPHA. -*/ - SIGMA=((int)GAMVW[LINE])*A0*A0; - ALPHA=GAMVW[LINE]-(int)GAMVW[LINE]; -// printf("%d %d %g %g\n",LINE,ANSTEE[LINE],SIGMA,ALPHA); - -// Compute the Gamma function of X, this function is valid over the range 10.0) || AUTOION[LINE]) - { // Input was log line width per unit density (rad/s cm^3) - GVW=GAMVW[LINE]*TEMP3*VW_scale; -// if(!strncmp(spname+8*LINE, "Na ", 3)) -// { -// printf("GVW=%g,H2molFRC=%g,TEMP3=%g,H1FRC=%g %d\n",GVW,H2molFRC,TEMP3,H1FRC,flagH2broad); -// exit(0); -// } - } - else - { // Input was zero and so we use Unsold theory -// CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); -// VH=1.28466e4*sqrt(TEMPER); -// GVWPRT=17.*pow(VH, 0.6)*H1FRC; -// GVW=GVWPRT*pow(CW, 0.4)*VW_scale; - CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); - GAMVW[LINE]=78654.213*pow(CW, 0.4); - GVW=GAMVW[LINE]*TEMP3*VW_scale; -// GVW=78654.213*pow(CW, 0.4); -// GVW=GVW*TEMP3*VW_scale; - } - -/* Total broadening and VOIGT function parameters */ - -// if(LINE==272) printf("%4d %8g %15.6e %15.6e %15.6e %15.6e\n",ITAU,TEMPER,GAMRAD[LINE],GQST,GAMQST[LINE],TEMP6); - GAMTOT=GAMRAD[LINE]+GQST+GVW; - AVOIGT[ITAU][LINE]=GAMTOT/(DNDOPL*C4PI); -//printf("%8.1f %10.4f %15.7e %15.7e %15.7e\n",TEMPER,WLCENT[LINE], -// TEMP3,H1FRC,HE1FRC); - A=AVOIGT[ITAU][LINE]; - -/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 - stripted for the case of line center (V==0) */ - - UAV=A*A; - if(A>=15.) - W4=A*0.5641896/(0.5+UAV); - else if(A>=5.5) - W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); - else if(A>=-0.176) - W4=(16.4955+A*(20.20933+A*(11.96482+ - A*(3.778987+A*0.5642236))))/(16.4955+ - A*(38.82363+A*(39.27121+ - A*(21.69274+A*(6.699398+A))))); - else - { - W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- - UAV*(219.0313 -UAV*(35.76683- - UAV*(1.320522 -UAV*.56419)))))); - V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* - (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); - W4=exp(UAV)-W4/V4; - } - VOIGT=W4; - -/* Line absorption without the VOIGT function */ - - LINEOP[ITAU][LINE]=EFRACT*YABUND[LINE]*XSTIM/(XXRHO*DNDOPL); - if(LINEOP[ITAU][LINE]*VOIGT/OPCON>ALMAX[LINE]) - ALMAX[LINE]=LINEOP[ITAU][LINE]*VOIGT/OPCON; -/* - - if(LINE==42177) - { - printf("%4d %s %d %10.5f %10.5e %10.5e %10.5e %10.5e %10.5e %10.5e\n" - ,ITAU+1,Terminator(spname+8*LINE,4),LINE - ,TEMPER,GAMRAD[LINE],GQST,GVW,GAMTOT - ,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); - } - -*/ - - } - } - } -} - -void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, - double *source_cont, int LINE_START, int LINE_FINISH) -{ -/* - THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) - PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM - OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM - WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). - - Author: N.Piskunov - - pi*e^2 - Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) - m*c - - where the line profile f(wl) is assumed to be nomalized so that: - - \integ f(wl-wl0) d wl = 1 - - This is true for Voigt, Hydrogen and (I hope) Fano profiles. - 1 - E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) - sqrt(pi)*del_nu_Dopp - where del_Dopp = DNDOPL is in Hz, - - where H(a,v) is the Voigt function with normalization: - \integ H(a,v) d v = sqrt(pi) - - Two Hydrogen line profiles are computed externally by Kurucz - approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) - and are area normalized! - - Therefore the normalization factor Z=PI*e^2/(m*c) with speed - of light in cm/s. The net result is that Z is in cm^2/s !!! - - Other constants: K - Boltzmann's constant J/K, - M0 - unit atomic mass kg (Carbon 12 scale), - A0 - Bohr radius m - - Author: N.Piskunov - - C++ Version: October 26, 1994 - UPDATES: May 26, 1999 - Consistent interface to HLINOP (same as in SYNTH) - Jan 20, 2010 - Temperature dependent van der Waals if ALPHA and SIGMA are - available and reduced mass of perturbers by Paul Barklem - Aug 26, 2010 - Added calculations of continuum opacity and the source - function -*/ - - double HNUXXX, DDWL; - double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, - XNELEC, XNATOM, H1FRC, HE1FRC, - ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, - DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; - double opcon[MOSIZE]; - short ion, ITAU; - int i_cont; - int LINE; - -// struct rusage r_usage; -// time_t t1; -// getrusage(0, &r_usage); -// t1=r_usage.ru_utime.tv_sec; - - CONWL5=exp(50.7649141-5.*log(WAVE)); - HNUK=1.43868e8/WAVE; - for(LINE=LINE_START; LINE<=LINE_FINISH; LINE++) ALMAX[LINE]=0.; - - CONTOP(WAVE, opcon); - for(ITAU=0; ITAU=Wlim_right[LINE]) continue; - if(AUTOION[LINE] && (GAMVW[LINE]<=0.0 || GAMQST[LINE]<=0.0)) continue; - WLC=WLCENT[LINE]; - - if(initNLTE) // NLTE correction - { - XNLTE=BNLTE_low[LINE][ITAU]/(EHNUKT-1. )* - (EHNUKT-BNLTE_upp[LINE][ITAU]/BNLTE_low[LINE][ITAU]); - SRC_line=CONWL5/ // NLTE source function for line - (BNLTE_low[LINE][ITAU]/BNLTE_upp[LINE][ITAU]*EHNUKT-1.); - } - - if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line - { - int NBLO, NBUP; double HNORM; - float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; - double wave, wlcent; - - NBLO=(int)(GAMQST[LINE]+0.1); - NBUP=(int)(GAMVW[LINE] +0.1); - - temper=TEMPER; - xnelec=XNE[ITAU]; - h1frc =H1FRACT[ITAU]; - he1frc=HE1FRACT[ITAU]; - wave =WAVE; - wlcent=WLCENT[LINE]; - dopl =VVOIGT[ITAU][LINE]; - hlinprof_(wave,wlcent,temper,xnelec,NBLO,NBUP, - h1frc,he1frc,dopl,aline1,PATH,&PATHLEN,&change_byte_order); -//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", -// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); -// aline1=hlinop_(wave,NBLO,NBUP,wlcent,temper,xnelec, -// h1frc,he1frc,dopl)*CLIGHTcm; -//if(wave==wlcent) printf("Computing H line: %d %d %d %d %g\n",ITAU,LINE,NBLO,NBUP,aline1); -//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", -// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); - ALINE1=aline1*LINEOP[ITAU][LINE]*wave*wave; - if(initNLTE) - { - ALINE1*=XNLTE; // NLTE correction to the line opacity - source_line[ITAU]+=ALINE1*SRC_line; - } -// if(fabs(wave-wlcent) < 0.01) -// { -// printf("Hline: %2d %12.5f %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e\n", -// ITAU,wave,aline1,aline2,xnelec, -// h1frc,he1frc,dopl,ALINE1); -// } - ALMAX[LINE]=ALINE1/OPCON; - } - else // Non-hydrogen line - { - double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; - - if(IDHEL[LINE]>0) - { - GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); - WLC=WLC+SHFT; - } - - A=AVOIGT[ITAU][LINE]; - V=(WAVE-WLC)*VVOIGT[ITAU][LINE]; - -/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ - - TR= A; - TI=-V; - UR=A*A-V*V; - UI=-2*A*V; - SAV=fabs(V)+A; - if(SAV>=15.) - { - UR=UR+0.5; - XX=max(A*A,V*V); - TR=TR/XX; - TI=TI/XX; - UR=UR/XX; - UI=UI/XX; - VOIGT=0.5641896*(TR*UR+TI*UI)/(UR*UR+UI*UI); - } - else if(SAV>=5.5) - { - X1=UR*0.5641896+1.410474; - Y1=UI*0.5641896; - XX=X1*TR-Y1*TI; - YY=X1*TI+Y1*TR; - X1=UR+3.; - Y1=UI; - UU=X1*UR-Y1*UI+0.75; - VV=X1*UI+Y1*UR; - VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); - } - else if(A>=0.195*fabs(V)-0.176) - { - X1=3.778987+TR*0.5642236; - Y1= TI*0.5642236; - X2=X1*TR-Y1*TI+11.96482; - Y2=X1*TI+Y1*TR; - X1=X2*TR-Y2*TI+20.20933; - Y1=X2*TI+Y2*TR; - XX=X1*TR-Y1*TI+16.4955; - YY=X1*TI+Y1*TR; - X1=TR+6.699398; - Y1=TI; - X2=X1*TR-Y1*TI+21.69274; - Y2=X1*TI+Y1*TR; - X1=X2*TR-Y2*TI+39.27121; - Y1=X2*TI+Y2*TR; - X2=X1*TR-Y1*TI+38.82363; - Y2=X1*TI+Y1*TR; - UU=X2*TR-Y2*TI+16.4955; - VV=X2*TI+Y2*TR; - VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); - } - else - { - X1=1.320522 -UR*0.56419; - Y1= -UI*0.56419; - X2=35.76683 -(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - X1=219.0313 -(X2*UR-Y2*UI); - Y1= -(X2*UI+Y2*UR); - X2=1540.787 -(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - X1=3321.9905-(X2*UR-Y2*UI); - Y1= -(X2*UI+Y2*UR); - X2=36183.31 -(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - XX=X2*TR-Y2*TI; - YY=X2*TI+Y2*TR; - X1=1.841439-UR; - Y1= -UI; - X2=61.57037-(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - X1=364.2191-(X2*UR-Y2*UI); - Y1= -(X2*UI+Y2*UR); - X2=2186.181-(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - X1=9022.228-(X2*UR-Y2*UI); - Y1= -(X2*UI+Y2*UR); - X2=24322.84-(X1*UR-Y1*UI); - Y2= -(X1*UI+Y1*UR); - UU=32066.6 -(X2*UR-Y2*UI); - VV= -(X2*UI+Y2*UR); - VOIGT=exp(UR)*cos(UI)-(XX*UU+YY*VV)/(UU*UU+VV*VV); - } - -/* Line absorption with the VOIGT function */ - - ALINE1=VOIGT*LINEOP[ITAU][LINE]; - if(initNLTE) - { - ALINE1*=XNLTE; // NLTE correction to the line opacity - source_line[ITAU]+=ALINE1*SRC_line; - } - if(ALINE1/OPCON>ALMAX[LINE]) ALMAX[LINE]=ALINE1/OPCON; - } - ALINE+=ALINE1; -// if(abs(V)<1.e-4) -// if(LINE==1&&fabs(V)<1.e-4) -// if(fabs(V)<1.e-4&&LINE>=54) -// { -// printf("%d %d %10.8g %10.8g %10.8g %10.8g %10.8g %10.8g\n" -// ,ITAU,NRHOX,WAVE,A,VVOIGT[LINE][ITAU],ALINE1/VOIGT,ALINE1,ALINE); -// } - } - -/* Compute total opacity */ - - if(MOTYPE>0) // RHOX model - { - XK[ITAU]=ALINE+OPCON; - XC[ITAU]=OPCON; -// printf("%d %d %g %g\n",ONE_LINE,ITAU, ALINE, OPCON); - } - else if(MOTYPE== 0) // TAU model - { - XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; - XC[ITAU]=OPCON/COPSTD[ITAU]; - } - else if(MOTYPE==-1) - { - XK[ITAU]=ALINE; - XC[ITAU]=OPCON; - } - if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); - } -// getrusage(0, &r_usage); -// t_op+=r_usage.ru_utime.tv_sec-t1; -} - -#undef Z -#undef PI4 -#undef K -#undef M0 -#undef A0 - -//void OPMTRX1(int LINE, double *XK, int PRINT) -void OPMTRX1(int LINE, double *XK) -{ -/* - THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) - PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM - OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL - WAVELENGTH OF LINE "LINE". - - For comments and constants description see OPMTRX above. - - Author: N.Piskunov - - C++ Version: January 15, 1999 - LAST UPDATE: See OPMTRX above -*/ - -#define Z 0.026540045e0 -#define PI4 4.*PI -#define K 1.380658e-23 -#define M0 1.660540e-27 -#define A0 5.29177249e-11 - - double A, UAV, W4, V4, - XNELEC, XNATOM, ALINE, VOIGT, - TEMPER, DOPL; - short ITAU; - - for(ITAU=0; ITAU=15.) - W4=A*0.5641896/(0.5+UAV); - else if(A>=5.5) - W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); - else if(A>=-0.176) - W4=(16.4955+A*(20.20933+A*(11.96482+ - A*(3.778987+A*0.5642236))))/(16.4955+ - A*(38.82363+A*(39.27121+ - A*(21.69274+A*(6.699398+A))))); - else - { - W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- - UAV*(219.0313 -UAV*(35.76683- - UAV*(1.320522 -UAV*.56419)))))); - V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* - (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); - W4=exp(UAV)-W4/V4; - } - VOIGT=W4; - -/* Line absorption with the VOIGT function */ - - ALINE=VOIGT*LINEOP[ITAU][LINE]*WLCENT[LINE]; -// if(PRINT) printf("LINE=%d, ITAU=%d, VVOIGT=%g, AVOIGT=%g, LINEOP[ITAU][LINE]=%g\n", -// LINE,ITAU,VOIGT,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); - } - } - -/* Compute total opacity */ - if(MOTYPE>0) XK[ITAU]=ALINE; - else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; - else if(MOTYPE==-1) XK[ITAU]=ALINE; - } -} - -#undef Z -#undef PI4 -#undef K -#undef M0 -#undef A0 - -void GAMHE(short IND, double temp, double ANE, double ANP, - double &GAM, double &SHIFT) -{ -/* NEUTRAL HELIUM STARK BROADENING PARAMETERS - AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 - OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) -*/ - static double W[20][5]= -/* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ - {{ 5.990, 6.650, 6.610, 6.210, 3819.60}, - { 2.950, 3.130, 3.230, 3.300, 3867.50}, - {109.000, 94.400, 79.500, 65.700, 3871.79}, - { 0.142, 0.166, 0.182, 0.190, 3888.65}, - { 70.700, 60.700, 50.900, 41.900, 3926.53}, - { 1.540, 1.480, 1.400, 1.290, 3964.73}, - { 41.600, 50.500, 57.400, 65.800, 4009.27}, - { 1.320, 1.350, 1.380, 1.460, 4120.80}, - { 7.830, 8.750, 8.690, 8.040, 4143.76}, - { 5.830, 6.370, 6.820, 6.990, 4168.97}, - { 2.280, 2.320, 2.360, 2.430, 4437.55}, - { 2.470, 2.200, 1.910, 1.650, 4471.50}, - { 0.588, 0.620, 0.641, 0.659, 4713.20}, - { 2.600, 2.480, 2.240, 1.960, 4921.93}, - { 0.627, 0.597, 0.568, 0.532, 5015.68}, - { 1.050, 1.090, 1.110, 1.140, 5047.74}, - { 0.277, 0.298, 0.296, 0.293, 5875.70}, - { 0.714, 0.666, 0.602, 0.538, 6678.15}, - { 3.490, 3.630, 3.470, 3.190, 4026.20}, - { 4.970, 5.100, 4.810, 4.310, 4387.93}}; - static double V[20][4]= -/* PROTONS T= 5000 10000 20000 40000 */ - {{1.520, 4.540, 9.140, 10.200}, - {0.607, 0.710, 0.802, 0.901}, - {0.000, 0.000, 0.000, 0.000}, - {0.0396, 0.0434, 0.0476, 0.0526}, - {0.000, 0.000, 0.000, 0.000}, - {0.507, 0.585, 0.665, 0.762}, - {0.930, 1.710, 13.600, 27.200}, - {0.288, 0.325, 0.365, 0.410}, - {1.330, 6.800, 12.900, 14.300}, - {1.100, 1.370, 1.560, 1.760}, - {0.516, 0.579, 0.650, 0.730}, - {1.520, 1.730, 1.830, 1.630}, - {0.128, 0.143, 0.161, 0.181}, - {2.040, 2.740, 2.950, 2.740}, - {0.187, 0.210, 0.237, 0.270}, - {0.231, 0.260, 0.291, 0.327}, - {0.0591, 0.0650, 0.0719, 0.0799}, - {0.231, 0.260, 0.295, 0.339}, - {2.180, 3.760, 4.790, 4.560}, - {1.860, 5.320, 7.070, 7.150}}; - static double SHIFTE[20][4]= -/* Shifts due to electrons */ - {{-0.698, -0.558, -0.354, -0.216}, - { 1.800, 1.930, 1.810, 1.670}, - { 8.510, 5.340, 2.560, 1.560}, - { 0.075, 0.061, 0.049, 0.035}, - { 7.130, 4.270, 1.960, 0.560}, - {-0.459, -0.345, -0.249, -0.179}, - {10.400, 20.700, 29.700, 38.000}, - { 0.890, 0.931, 0.851, 0.677}, - { 0.924, 0.856, 0.775, 0.656}, - { 3.120, 3.430, 3.490, 3.500}, - { 1.690, 1.600, 1.270, 0.906}, - { 0.062, -0.064, -0.015, -0.006}, - { 0.409, 0.456, 0.439, 0.349}, - { 0.436, 0.368, 0.298, 0.221}, - {-0.236, -0.179, -0.132, -0.095}, - { 0.730, 0.745, 0.668, 0.528}, - {-0.073, -0.040, -0.012, -0.005}, - { 0.249, 0.222, 0.180, 0.144}, - {-0.425, -0.315, -0.209, -0.136}, - { 0.665, 0.558, 0.450, 0.336}}; - static double SHIFTP[20][4]= -/* Shifts due to protons */ - {{ 0.000, 0.055, 1.790, 6.100}, - { 0.243, 0.422, 0.579, 0.725}, - { 0.000, 0.000, 0.000, 0.000}, - { 0.028, 0.033, 0.039, 0.044}, - { 0.000, 0.000, 0.000, 0.000}, - {-0.232, -0.367, -0.488, -0.602}, - { 0.000, 0.000, 0.089, 4.630}, - { 0.170, 0.234, 0.294, 0.351}, - { 0.000, 0.028, 1.540, 6.750}, - { 0.280, 0.676, 1.030, 1.340}, - { 0.465, 0.532, 0.604, 0.684}, - { 1.350, 1.560, 1.840, 2.110}, - { 0.094, 0.117, 0.139, 0.161}, - { 0.261, 1.140, 2.010, 2.650}, - {-0.131, -0.164, -0.197, -0.231}, - { 0.158, 0.203, 0.246, 0.288}, - {-0.045, -0.052, -0.060, -0.069}, - { 0.171, 0.211, 0.250, 0.292}, - { 0.002, 0.544, 2.200, 3.680}, - { 0.001, 0.359, 2.770, 5.140}}; - static double C[20]={0.,0.,1.83e-4,0.,1.13e-4,0.,0.,0.,0.,0.,1.6e-4, - 0.,0.,0.,0.,0.,0.,0.,0.,0.}; - static double TT1=3.699, TT2=4., TT3=4.301, TT4=4.602; - double TLG, TJ, TJ0, TJ1, TJ2; - short J; - - if(W[IND][0]!=0.0) - { - -/* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ - - TLG=log10(temp); - if(TLG<=TT3) - { - J=3; - TJ =(TT3-TT2)*(TT3-TT1)*(TT2-TT1); - TJ0=(TLG-TT1)*(TLG-TT2)*(TT2-TT1)/TJ; - TJ1=(TLG-TT1)*(TT3-TLG)*(TT3-TT1)/TJ; - TJ2=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; - } - else - { - J=4; - TJ =(TT4-TT3)*(TT4-TT2)*(TT3-TT2); - TJ0=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; - TJ1=(TLG-TT2)*(TT4-TLG)*(TT4-TT2)/TJ; - TJ2=(TLG-TT3)*(TLG-TT4)*(TT4-TT3)/TJ; - } - GAM=((TJ0*W[IND][J]+TJ1*W[IND][J-1]+TJ2*W[IND][J-2])*ANE - +(TJ0*V[IND][J]+TJ1*V[IND][J-1]+TJ2*V[IND][J-2])*ANP) - *1.884e3/(W[IND][4]*W[IND][4]); - if(GAM<0.) GAM=0.; - SHIFT=(TJ0*SHIFTE[IND][J]+TJ1*SHIFTE[IND][J-1]+TJ2*SHIFTE[IND][J-2])*(ANE/1.e16)+ - (TJ0*SHIFTP[IND][J]+TJ1*SHIFTP[IND][J-1]+TJ2*SHIFTP[IND][J-2])*(ANP/1.e16); - } - else - { - GAM=C[IND]*pow(temp,0.16667)*ANE; - SHIFT=0; - } -} - -double VACAIR(double W) -{ -// W IS VACUUM WAVELENGTH IN Angstroms - - double WAVEN; - - WAVEN=1.e8/W; WAVEN*=WAVEN; - return W/(1.00008342130+2406030.0/(1.30e10-WAVEN)+15997.0/(3.89e9-WAVEN)); -} +#include +#include +#include +#include +//#include "/usr/local/rsi/idl/external/export.h" +//#include "export.h" +#include +#include +#include "platform.h" +//#include +#include "sme_synth_faster.h" + +/* DLL export defintion */ + +#ifdef BUILDING_SME_WIN_DLL + #define SME_DLL __declspec(dllexport) +#else + #define SME_DLL +#endif + +/* Constants */ + +#define MAX_OUT_LEN 511 +static char result[MAX_OUT_LEN +1]; /* leave a space for a '\0' */ + +#define MAX_ELEM 100 +#define MOSIZE 288 +#define MUSIZE 77 + +#define PI 3.14159265358979e0 +#define SQRTPI 1.7724538509e0 +#define CLIGHT 2.99792458e18 +#define CLIGHTcm 2.99792458e10 + +#define pow10(x) exp(2.30258509299405e0*(x)) +#define min(a,b) (((a)<(b))?(a):(b)) +#define max(a,b) (((a)>(b))?(a):(b)) +#define round(x) (x >= 0)?(int)(x+0.5):(int)(x-0.5) + +//typedef int IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 2147483647 + + +//typedef short IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 65534 + + +//typedef struct { /* Define string descriptor */ +// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ +// short stype; /* type of string, static or dynamic */ +// char *s; /* Addr of string */ +//} IDL_STRING; + +/* Useful data */ + +float ABUND[MAX_ELEM]; +/* = +{0, 0.911,-1.0506,-10.88,-10.89,-9.44, -3.48, -3.99, -3.11, -7.48, -3.95, + -5.71, -4.46, -5.57, -4.49, -6.59, -4.83, -6.54, -5.48, -6.82, -5.68, + -8.94, -7.05, -8.04, -6.37, -6.65, -4.37, -7.12, -5.79, -7.83, -7.44, + -9.16, -8.63, -9.67, -8.69, -9.41, -8.81, -9.44, -9.14, -9.80, -9.54, + -10.62,-10.12,-20.00,-10.20,-10.92,-10.35,-11.10,-10.18,-10.58,-10.04, + -11.04, -9.80,-10.53, -9.81,-10.92, -9.91,-10.82,-10.49,-11.33,-10.54, + -20.00,-11.04,-11.53,-10.92,-11.94,-10.94,-11.78,-11.11,-12.04,-10.96, + -11.28,-11.16,-11.91,-10.93,-11.77,-10.59,-10.69,-10.24,-11.03,-10.95, + -11.14,-10.19,-11.33,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-11.92, + -20.00,-12.51,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00}; + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", +{0, 12.00, 10.99, 1.16, 1.15, 2.60, 8.55, 7.97, 8.87, 4.56, 8.08, + "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + 6.33, 7.58, 6.47, 7.55, 5.45, 7.33, 5.50, 6.52, 5.12, 6.36, + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + 3.17, 5.02, 4.00, 5.67, 5.39, 7.50, 4.92, 6.25, 4.21, 4.60, + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", + 2.88, 3.41, 2.37, 3.38, 2.63, 3.23, 2.60, 2.97, 2.24, 2.60, + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + 1.42, 1.92, -8.00, 1.84, 1.12, 1.69, 0.94, 1.77, 1.66, 2.00, + "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + 1.00, 2.24, 1.51, 2.23, 1.13, 2.13, 1.17, 1.58, 0.71, 1.50, + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + -8.00, 1.01, 0.51, 1.12, -0.10, 1.14, 0.26, 0.93, 0.00, 1.08, + "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", + 0.76, 0.88, -0.13, 1.11, 0.28, 1.45, 1.35, 1.80, 1.01, 1.17, + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + 0.09, 1.95, 0.71, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, 0.09, + "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es", "TiO" + -8.00, -0.47, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00}; +*/ +float AMASS[MAX_ELEM]={0., + 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, + 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, + 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, + 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, + 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, + 92.906, 95.940, 98.906,101.070,102.905,106.400,107.868,112.400, + 114.820,118.690,121.750,127.600,126.905,131.300,132.905,137.340, + 138.906,140.120,140.908,144.240,146.000,150.400,151.960,157.250, + 158.925,162.500,164.930,167.260,168.934,170.040,174.970,178.490, + 180.948,183.850,186.200,190.200,192.200,195.090,196.967,200.590, + 204.370,207.190,208.981,210.000,210.000,222.000,223.000,226.025, + 227.000,232.038,230.040,238.029,237.048,242.000,242.000,245.000, + 248.000,252.000,253.000}; +char ELEMEN[MAX_ELEM][3]={" ", + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; + +/* Global static variables and arrays */ + +short IFOP[20]; +double **ATOTAL; +short NRHOX, NRHOX_allocated; + +/* IMPORTANT NOTE + + The internal notation for the model mode is inconsistent with + the krz convention (in the krz 0 is RHOX and 1 is TAU): + + MOTYPE==0 means depth scale is "Tau", plane-parralel + MOTYPE==1 means depth scale is "Rhox", plane-parralel + MOTYPE==3 means depth scale is "RhoX", spherical + MOTYPE==-1 fake value used with the call to OPMTRX get just + just the line opacities +*/ +short MOTYPE; + +double TEFF, GRAV, WLSTD, RADIUS; +int NumberSpectralSegments, NLINES, NWAVE_C=0, *INDX_C=NULL; +double WFIRST, WLAST; +int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, + IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, + IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; + +/* Global pointers for dynamically allocated arrays */ + +double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], + RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; +double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; +double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], + AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], + SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], + AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; +double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; +double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; +float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; +double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; + +double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; +double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; +double LTE_b[MOSIZE]; +double **BNLTE_low, **BNLTE_upp; +int allocated_NLTE_lines=0; +float **FRACT=NULL, **PARTITION_FUNCTIONS=NULL, + *POTION=NULL, *MOLWEIGHT=NULL; +short *MARK=NULL, *AUTOION=NULL, *IDHEL=NULL; +int *ION=NULL, *ANSTEE=NULL; +double *WLCENT=NULL, *EXCIT=NULL, *GF=NULL, + *GAMRAD=NULL, *GAMQST=NULL, *GAMVW=NULL, *ALMAX=NULL, + *Wlim_left=NULL, *Wlim_right=NULL, VW_scale; +char *SPLIST=NULL, *spname=NULL; +int *SPINDEX=NULL; +char PATH[512]; +int PATHLEN=0, change_byte_order=0; + +/* Default OK response */ + +const char OK_response='\0'; + +/* Consistency flags */ + +short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, + flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, + initNLTE=0, *flagNLTE; + +short debug_print; + +/* Timing variables */ +time_t t_op=0, t_rt=0, t_tot=0; + + +/* FREE macro to avoid freeing empty pointers + The second version below can be used to trace any attempts to + to do such a terrible thing! */ + +//#define CALLOC(ptr, varlen, vartype) \ +// if(ptr!=NULL) \ +// { \ +// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ +// exit(99); \ +// } \ +// ptr=(vartype*)calloc(varlen, sizeof(vartype)); + +//#define FREE(ptr) \ +// if(ptr!=NULL) \ +// { \ +// free((char *)ptr); ptr=NULL; \ +// } \ +// else \ +// { \ +// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ +// exit(98); \ +// } + +#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) + +#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} + +/* Modules */ + +void ALAM(double *); +void CONTOP(double, double *); +void HOP(double *, int, int); +void H2PLOP(double *, int, int); +void HMINOP(double *, int, int); +void HMINOP_old(double *, int, int); +void HRAYOP(double *, int); +void HE1OP(double *, int, int); +void HE1OP_new(double *, int, int); +void HE2OP(double *, int, int); +void HEMIOP(double *, int); +void HERAOP(double *, int); +void COOLOP(double *); +double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +double C1OP_new(int), MG1OP_new(int); +double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + +void LUKEOP(double *); +void HOTOP(double *); +void ELECOP(double *); +void H2RAOP(double *, int); +int RKINTS(double *, int, double, double, double *, double *, double *, + int, int &, double *, short); +int RKINTS_sph(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, double *, int, int &, + double *, short, int grazing[]); +double FCINTG(double, double, double *); +void TBINTG(int, double *, double *, double *, double *); +void TBINTG_sph(int, double *, double *, double *, double *, int); +void CENTERINTG(double *, int, int, double *, double *); +void LINEOPAC(int); +void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRXn(double, double *, double *, double *); +void OPMTRX1(int, double *); +int Contrib_PP(double *, int, double, double, double *, double *, + int, int &, double *, short); +int Contrib_SPH(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, int, int &, double *, short, int grazing[]); +void Contrib_Intens_PP(int, double *, double *, double *, double *); +void Contrib_Intens_SPH(int, double *, double *, double *, double *, int); +void GAMHE(short, double, double, double, double &, double &); +double HFNM(int, int); +double VCSE1F(double); +double VACAIR(double); +double SOFBET(double, double, int, int); + +/* EOS FORTRAN routines */ + +extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, + double *, int &); +extern "C" int eqcount_(char [][3], char *, int *, int &, int &, int &, int, int); +extern "C" int eqlist_(float *, char [][3], char *, int *, int *, char *, int &, + int &, int &, int &, int, int, int); + +extern "C" void eqstat_(int &, float &, float &, float &, float *, char [][3], + float *, int &, int *, char *, float *, float *, float *, + float *, int &, int &, float &, float &, float &, int &, + int, int); +extern "C" void eqpf_(float &, float &, float &, float *, char [][3], + float *, int &, char *, int &, float *, int, int); + +/* H-lines FORTRAN routines */ + +extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, + float &, float &, float &); +extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, + float &, float &, float &, float &, char *, int *, + int *); + +/* Code */ + +char *ByteSwap(char *s, int n) +{ + char c; int i, j; + + for(i=0, j=n-1; i=i; j--) if(isspace(s[j])) s[j]='\0'; + return s+i; +} + +int compress(char *target, char *source) +{ +/* + This funcion copies string "source" to string "target" elliminating + all white spaces (space, tab, NL). All other characters are moved to + the left, so normally "target" has the same or smaller length than + source. + "compress" returns the length of the compressed string. + + Author: N.Piskunov + + LAST UPDATE: October 24, 1994 + C++ Version: October 25, 1994 +*/ + int s=0, t=0; + do if(!isspace(source[s])) target[t++]=source[s]; while(source[s++] != '\0'); + return t-1; +} + +extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ +{ + snprintf(result, 511, "SME Library version: 6.13, June 2025, %s", PLATFORM); + + return result; +} + +extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Returns continuous opacity table names */ +{ + int l; + + l=strlen(DATAFILE_FE)+1+strlen(DATAFILE_NH)+1+strlen(DATAFILE_STEHLE)+1 + +strlen(DATAFILE_VCS)+1+strlen(DATAFILE_BPO)+1; + snprintf(result, l, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); + return result; +} + +extern "C" int SME_DLL GetNLINES() +{ + return NLINES; +} + +extern "C" short SME_DLL GetNRHOX() +{ + return NRHOX; +} + +extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]) /* Return SME library version */ +{ + PATHLEN=0; + if(n==1) + { + PATHLEN=(*(IDL_STRING *)arg[0]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ + return &OK_response; + } + strncpy(result, "No path was specified", 511); + return result; +} + +extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) +{ + int l; + + l=strlen(PATH); + snprintf(result, l, "%s", PATH); + return result; +} + +extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +{ + int i; + + if(n<2) {strncpy(result, "Only one argument found", 511); return result;} + if(flagWLRANGE) + { + if(fabs(WFIRST- *(double *)arg[0])<1.e-3 && + fabs(WLAST - *(double *)arg[1])<1.e-3) return &OK_response; + } + WFIRST=*(double *)arg[0]; + WLAST =*(double *)arg[1]; + if(WFIRST>=WLAST || WFIRST<=0.0 || WLAST<=0.) + { + flagWLRANGE=0; + strncpy(result, "Wrong wavelength range", 511); + return result; + } + else + { + flagWLRANGE=1; + flagCONTIN=0; + return &OK_response; + } +} + +extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +{ + if(n<1) {strncpy(result, "Not enough arguments", 511); return result;} + VW_scale=*(double *)arg[0]; VW_scale=fabs(VW_scale); + return &OK_response; +} + +extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ +{ + flagH2broad=1; + return &OK_response; +} + +extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ +{ + flagH2broad=0; + return &OK_response; +} + +extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +{ + short l; + int LINE, i; + IDL_STRING *a0; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; +/* FILE *file11; */ +/* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + if(flagLINELIST) + { + if(spname !=NULL) FREE(spname); + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + } + + if(lineOPACITIES) + { + for(i=0;ia3[LINE+1]) /* Check that central wavelength are monotoneously increasing */ + { + flagLINELIST=0; + strncpy(result, "Line list is not sorted in wavelength ascending order", 511); + return result; + } + } + +// spname= (char *)calloc(NLINES, 8); +// SPINDEX= (int *)calloc(NLINES, sizeof(int)); +// ION= (int *)calloc(NLINES, sizeof(int)); +// MARK= (short *)calloc(NLINES, sizeof(short)); +// AUTOION= (short *)calloc(NLINES, sizeof(short)); +// WLCENT= (double *)calloc(NLINES, sizeof(double)); +// EXCIT= (double *)calloc(NLINES, sizeof(double)); +// GF= (double *)calloc(NLINES, sizeof(double)); +// GAMRAD= (double *)calloc(NLINES, sizeof(double)); +// GAMQST= (double *)calloc(NLINES, sizeof(double)); +// GAMVW= (double *)calloc(NLINES, sizeof(double)); +// ANSTEE= (int *)calloc(NLINES, sizeof(int)); +// IDHEL = (short *)calloc(NLINES, sizeof(short)); +// ALMAX= (double *)calloc(NLINES, sizeof(double)); +// Wlim_left =(double *)calloc(NLINES, sizeof(double)); +// Wlim_right=(double *)calloc(NLINES, sizeof(double)); + + CALLOC(spname, NLINES*8, char); + CALLOC(SPINDEX, NLINES, int); + CALLOC(ION, NLINES, int); + CALLOC(MARK, NLINES, short); + CALLOC(AUTOION, NLINES, short); + CALLOC(WLCENT, NLINES, double); + CALLOC(EXCIT, NLINES, double); + CALLOC(GF, NLINES, double); + CALLOC(GAMRAD, NLINES, double); + CALLOC(GAMQST, NLINES, double); + CALLOC(GAMVW, NLINES, double); + CALLOC(ANSTEE, NLINES, int); + CALLOC(IDHEL, NLINES, short); + CALLOC(ALMAX, NLINES, double); + CALLOC(Wlim_left, NLINES, double); + CALLOC(Wlim_right, NLINES, double); + + if(Wlim_right==NULL) + { + if(spname !=NULL) + { + FREE(spname); + } + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + strncpy(result, "Not enough memory", 511); + return result; + } + + a0=(IDL_STRING *)arg[1]; /* Pointer to the list of species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NLINES; + a3=a2+NLINES; + a4=a3+NLINES; + a5=a4+NLINES; + a6=a5+NLINES; + a7=a6+NLINES; + a8=a7+NLINES; + + VW_scale=1; +/* file11=fopen("lines.log","wt"); */ + for(LINE=0; LINE100.) EXCIT[LINE]=EXCIT[LINE]/8065.544; + if(GAMRAD[LINE]<20. && GAMRAD[LINE]>0.) GAMRAD[LINE]=pow10(GAMRAD[LINE]); + GRLG10=0.; + if(GAMRAD[LINE]>0.) GRLG10=log10(GAMRAD[LINE]); + if(strncmp(spname+8*LINE, "H 1", 3)) /* Non-Hydrogen line */ + { + if(GAMQST[LINE]<0.) GAMQST[LINE]=pow10(GAMQST[LINE]); + GSLG10=0.; + if(GAMQST[LINE]>0.) GSLG10=log10(GAMQST[LINE]); + if(GAMVW[LINE] <0.) + { + GAMVW[LINE]=pow10(GAMVW[LINE]); + GWLG10=0.; + if(GAMVW[LINE] >0.) GWLG10=log10(GAMVW[LINE]); + ANSTEE[LINE]=0; + } + else if(GAMVW[LINE]>10.) + { + GWLG10=0.; + ANSTEE[LINE]=1; + } + } + else /* For hydrogen lines GAMQST & GAMVW have special meaning */ + { + int nLO, nUP; + nLO=GSLG10=GAMQST[LINE]; + nUP=GWLG10=GAMVW[LINE]; + if(nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. + { + printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", + WLCENT[LINE]); + printf("n_lower=%d, n_upper=%d\n", nLO, nUP); + MARK[LINE]=2; + } + } + +/* + printf("%10.4f, '%4s', %f, %f, %f, %f, %f %d\n", + WLCENT[LINE],Terminator(spname+8*LINE,8),EXCIT[LINE], + GFLOG,GRLG10,GSLG10,GWLG10,ION[LINE]); +*/ + GF[LINE]=pow10(GFLOG); +// ION[LINE]--; /* ION for neutrals should be 1 */ + } +/* fclose(file11); */ + flagLINELIST=1; + return &OK_response; +} + +extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ +{ + int LINE, Nlines; +/* double GRLG10, GSLG10, GWLG10; */ + double *a1; +/* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list", 511); return result;} + Nlines=*(int *)arg[0]; + if(NLINES<1) + { + flagLINELIST=0; + strncpy(result, "No line list", 511); + return result; + } + a1=(double *)arg[1]; + + for(LINE=0; LINE0.)?log10(GAMRAD[LINE]):0.; /* Radiative damping */ + if(strncmp(spname+8*LINE, "H ", 2)) /* Non-Hydrogen line */ + { + a1[6*LINE+4]=(GAMQST[LINE]>0.)?log10(GAMQST[LINE]):0.; /* Stark damping */ + a1[6*LINE+5]=(GAMVW[LINE] >0.&& + GAMVW[LINE]<5.)?log10(GAMVW[LINE]):GAMVW[LINE]; /* Van der Waals damping */ + } + else /* Hydrogen line */ + { + a1[6*LINE+4]=GAMQST[LINE]; /* Stark damping */ + a1[6*LINE+5]=GAMVW[LINE]; /* Van der Waals damping */ + } + } + return &OK_response; +} + +extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ +{ + static char ERRMES[60]; + char tmpname[8]; + short LINE, NUPDTE, *INDEX; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + IDL_STRING *a0; +/* + NUPDTE - NUMBERS OF SPECTRAL LINES; + INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; + For each line: + ION - IONIZATION STAGE (1 - neutral) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6). +*/ + + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) + { + strncpy(result, "Line list was not set. Cannot update.", 511); + return result; + } + NUPDTE=*(short *)arg[0]; + if(NUPDTE<1) return &OK_response; + + a0=(IDL_STRING *)arg[1]; /* Setup pointers for species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NUPDTE; + a3=a2+NUPDTE; + a4=a3+NUPDTE; + a5=a4+NUPDTE; + a6=a5+NUPDTE; + a7=a6+NUPDTE; + a8=a7+NUPDTE; + INDEX=(short *)arg[3]; + for(LINE=0; LINE=NLINES) + { + strncpy(result, "Replacement index is out of range", 511); + return result; + } + +/* spname will be passed to FORTRAN, so no trailing + zero's, fixed length padded with spaces instead */ + + memcpy(tmpname, a0[LINE].s, a0[LINE].slen); + if(a0[LINE].slen<8) for(l=a0[LINE].slen; l<8; l++) tmpname[l]=' '; + WW =a3[LINE]; /* Wavelength */ + EXC=a4[LINE]; if(EXC>100.) EXC/=8065.544; /* Excitation */ + +/* Make sure we are talking about the same line. + Check species name and excitation potential */ + + if(strncmp(spname+8*i, tmpname, 8) || fabs(EXC-EXCIT[i])>0.005) + { + snprintf(ERRMES, 59, "Attempt to replace line %d with another line", i); + printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); + printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname+8*i, EXCIT[i], + log10(GF[i])); + return ERRMES; + } + + WLCENT[i]=WW; + GFLOG =a5[LINE]; + GAMRAD[i]=a6[LINE]; + GAMQST[i]=a7[LINE]; + GAMVW[i] =a8[LINE]; + if(GAMRAD[i]<20. && GAMRAD[i]>0.) GAMRAD[i]=pow10(GAMRAD[i]); + GRLG10=0.; + if(GAMRAD[i]>0.) GRLG10=log10(GAMRAD[i]); + if(strncmp(spname+8*i, "H ", 2)) /* Non-Hydrogen line */ + { + if(GAMQST[i]<0.) GAMQST[i]=pow10(GAMQST[i]); + GSLG10=0.; + if(GAMQST[i]>0.) GSLG10=log10(GAMQST[i]); + if(GAMVW[i] <0.) GAMVW[i]=pow10(GAMVW[i]); + GWLG10=0.; + if(GAMVW[i] >0.) GWLG10=log10(GAMVW[i]); + } + else /* For hydrogen lines this parameters have special meaning */ + { + GSLG10=GAMQST[i]; + GWLG10=GAMVW[i]; + } + GF[i]=pow10(GFLOG); + MARK[i]=-1; /* Mark line for is unknown in terms of opacity contribution */ + Wlim_left [i]=max(WLCENT[i]-1000., 0.); /* Initialize line contribution limits */ + Wlim_right[i]=min(WLCENT[i]+1000., 20000000.); + } + return &OK_response; +} + +/* TWO TYPES OF INTERPOLATION (SEE COMMENTS IN "RATIO") */ + +//#define XINTEF(UU,VV,WW) VV+(VV-UU)*DTAU1+(WW-VV)*DTAU2 +//#define XINTER(UU,VV,WW) UU+(VV-UU)*DTAU1+(WW-VV)*DTAU2 + +extern "C" char const * SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ +{ + int IM, im, i, arg_offset; + short *ifop, l; + char motype[5]; + IDL_STRING *s; + double TAU, DTAU1, DTAU2; + double *a1, *a2, *a3, *a4, *a5, *a6, *a7; + int L; + + if(n<12) {strncpy(result, "Not enough arguments", 511); return result;} + +// Free invalidated arrays + if(lineOPACITIES) + { + for(L=0;LMOSIZE) + { + snprintf(result, 511, + "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); + return result; + } + + TEFF =*(double *)arg[1]; + GRAV =*(double *)arg[2]; + WLSTD=*(double *)arg[3]; + + s=(IDL_STRING *)arg[4]; l=min(4,s->slen); + strncpy(motype, s->s, l); motype[l]=0; + for(i=0; i=allocated_NLTE_lines) + { + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); + return result; + } + + if(flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); +// flagNLTE[line]=0; + } + + CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays + CALLOC(BNLTE_upp[line], NRHOX, double); + + for(im=0; im=NLINES) + { + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); + return result; + } + + b =(double *)arg[0]; + nrhox=*(int *)arg[1]; + + if(flagNLTE[line]) + { + for(im=0; im=0.)?a[i-1]:pow10(a[i-1]); +// ABUND[i]=(ABUND[i]>1.)?1.:ABUND[i]; +// ABUND[i]=(ABUND[i]<0.)?0.:ABUND[i]; + } + flagABUND=1; +/* + if(flagIONIZ && flagMODEL) + { + short I, K; + for(I=1; I0) + { + if((MOTYPE!=0 && n<3) || + (MOTYPE==0 && n<4)) {strncpy(result, "Opacity: Not enough arguments", 511); return result;} + } + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagWLRANGE) + { + strncpy(result, "Wavelength interval was not specified", 511); return result; + } + if(!flagABUND) {strncpy(result, "Abundances were not set", 511); return result;} + + if(!flagIONIZ) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + flagCONTIN=0; + +// Continuous opacity at the red edge + + CONTOP(WLAST, COPRED); + + if(MOTYPE==0) CONTOP(WLSTD, COPSTD); // Compute special opacity vector + +// printf("Wfirst=%g, Wlast=%g, N_wave=%d\n", WFIRST, WLAST, NWAVE_C); + +// Continuous opacity at the blue edge + + CONTOP(WFIRST, COPBLU); + + if(n>=3) + { + i=*(short *)arg[0]; /* Length of IDL arrays */ + nrhox=min(NRHOX, i); + a1=(double *)arg[1]; + a2=(double *)arg[2]; + if(MOTYPE==0) a3=(double *)arg[3]; + for(i=0; i=4 && MOTYPE==0) a3[i]=COPSTD[i]; + } + } + + flagCONTIN=1; + return &OK_response; +} + +void CONTOP(double WLCONT, double *opacity) +{ +/* This subroutine computes the continuous opacity vector for one + or two wavelengths. + + AUTHOR: N.Piskunov + + LAST UPDATE: January 12, 1992 + + IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale + == 0 - Depth parameter is TAUSTD + + WLCONT - continuum wavelength + opacity - depth array of continuous opacity +*/ + double FREQ15; + int j; + + FREQ=2.997925e18/WLCONT; + FREQLG=log(FREQ); + for(j=0; j=XOLD[IOLD]) + { + if(IOLD==NOLD-1) break; + IOLD++; + } + YNEW[INEW]=YOLD[IOLD-1]+(YOLD[IOLD]-YOLD[IOLD-1])/ + (XOLD[IOLD]-XOLD[IOLD-1])* + (XNEW[INEW]-XOLD[IOLD-1]); + } + return; +} + +int MAP1(double XOLD[], double FOLD[], int NOLD, + double XNEW[], double FNEW[], int NNEW) +{ + int L, L1, L2, LL, K; + double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; + + L=1; + LL=-1; + CFOR=BFOR=AFOR=0.; + for(K=0; K2) + { + L1=L-1; + if(L<=LL+1 && (L!=2 || L!=3)) + { + CBAC=CFOR; + BBAC=BFOR; + ABAC=AFOR; + } + else + { + L2=L-2; + D=(FOLD[L1]-FOLD[L2])/(XOLD[L1]-XOLD[L2]); + CBAC= FOLD[L ]/((XOLD[L ]-XOLD[L1])*(XOLD[L]-XOLD[L2]))+ + (FOLD[L2]/ (XOLD[L ]-XOLD[L2])-FOLD[L1]/(XOLD[L]-XOLD[L1]))/ + (XOLD[L1]-XOLD[L2]); + BBAC=D-(XOLD[L1]+XOLD[L2])*CBAC; + ABAC=FOLD[L2]-XOLD[L2]*D+XOLD[L1]*XOLD[L2]*CBAC; + } + if(L==NOLD) + { + C=CBAC; + B=BBAC; + A=ABAC; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + continue; + } + D=(FOLD[L]-FOLD[L1])/(XOLD[L]-XOLD[L1]); + CFOR= FOLD[L+1]/((XOLD[L+1]-XOLD[L ])*(XOLD[L+1]-XOLD[L1]))+ + (FOLD[L1 ]/ (XOLD[L+1]-XOLD[L1])-FOLD[L]/(XOLD[L+1]-XOLD[L]))/ + (XOLD[L ]-XOLD[L1]); + BFOR=D-(XOLD[L]+XOLD[L1])*CFOR; + AFOR=FOLD[L1]-XOLD[L1]*D+XOLD[L]*XOLD[L1]*CFOR; + WT=0.; + if(fabs(CFOR)!=0.) WT=fabs(CFOR)/(fabs(CFOR)+fabs(CBAC)); + A=AFOR+WT*(ABAC-AFOR); + B=BFOR+WT*(BBAC-BFOR); + C=CFOR+WT*(CBAC-CFOR); + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + } + else + { + L=min(NOLD-1, L); + C=0.; + B=(FOLD[L]-FOLD[L-1])/(XOLD[L]-XOLD[L-1]); + A=FOLD[L]-XOLD[L]*B; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + } + } + return LL-1; +} + +double XKARZAS(double FREQ, double ZEFF2, int N, int L) +{ +// Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. + static float XN[15][29]= + {{ -30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + { -31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 + -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, + -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, + -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, + -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, + -16.879127, -16.869826, -16.863085, -16.857754}, + { -32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 + -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, + -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, + -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, + -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, + -16.714935, -16.693926, -16.678663, -16.666369}, + { -33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 + -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, + -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, + -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, + -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, + -16.619216, -16.582315, -16.555295, -16.533276}, + { -33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 + -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, + -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, + -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, + -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, + -16.563827, -16.507488, -16.465627, -16.431184}, + { -34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 + -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, + -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, + -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, + -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, + -16.536084, -16.457331, -16.397931, -16.348398}, + { -34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 + -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, + -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, + -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, + -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, + -16.528798, -16.425342, -16.345983, -16.278790}, + { -34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 + -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, + -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, + -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, + -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, + -16.537235, -16.407454, -16.306014, -16.218699}, + { -35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 + -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, + -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, + -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, + -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, + -16.558183, -16.401026, -16.275647, -16.165911}, + { -35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 + -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, + -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, + -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, + -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, + -16.588554, -16.403642, -16.253350, -16.118795}, + { -35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 + -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, + -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, + -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, + -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, + -16.625647, -16.412652, -16.237373, -16.076228}, + { -35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 + -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, + -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, + -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, + -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, + -16.669643, -16.429381, -16.227310, -16.037494}, + { -35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 + -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, + -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, + -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, + -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, + -16.719020, -16.451969, -16.222218, -16.001878}, + { -36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 + -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, + -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, + -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, + -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, + -16.772813, -16.479089, -16.221551, -15.968930}, + { -36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 + -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, + -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, + -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, + -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, + -16.827663, -16.509932, -16.224591, -15.938340}}; + static float FREQN[15][29]={ + { 19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 + 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, + 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, + 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, + 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, + 15.518864, 15.518023, 15.517421, 15.516939}, + { 19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 + 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, + 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, + 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, + 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, + 14.922531, 14.919200, 14.916804, 14.914879}, + { 19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 + 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, + 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, + 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, + 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, + 14.579728, 14.572359, 14.567017, 14.562696}, + { 19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 + 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, + 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, + 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, + 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, + 14.342650, 14.329852, 14.320471, 14.312819}, + { 19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 + 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, + 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, + 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, + 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, + 14.164752, 14.145327, 14.130897, 14.118999}, + { 19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 + 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, + 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, + 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, + 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, + 14.025088, 13.998063, 13.977668, 13.960636}, + { 19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 + 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, + 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, + 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, + 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, + 13.912303, 13.876929, 13.849764, 13.826742}, + { 19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 + 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, + 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, + 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, + 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, + 13.819464, 13.775217, 13.740590, 13.710759}, + { 19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 + 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, + 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, + 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, + 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, + 13.741981, 13.688539, 13.645876, 13.608454}, + { 19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 + 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, + 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, + 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, + 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, + 13.676626, 13.613849, 13.562692, 13.516939}, + { 19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 + 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, + 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, + 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, + 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, + 13.621032, 13.548931, 13.488931, 13.434153}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 + 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, + 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, + 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, + 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, + 13.573403, 13.492115, 13.423028, 13.358576}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 + 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, + 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, + 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, + 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, + 13.532347, 13.442104, 13.363780, 13.289052}, + { 19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 + 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, + 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, + 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, + 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, + 13.496762, 13.397869, 13.310243, 13.224682}, + { 19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 + 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, + 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, + 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, + 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, + 13.465764, 13.358576, 13.261657, 13.164756}}; + static float XL[6][6][29]={ + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s + -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, + -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, + -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, + -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, + -16.845632, -16.838714, -16.833696, -16.829681}, + {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s + -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, + -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, + -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, + -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, + -16.633129, -16.617776, -16.606984, -16.598091}, + {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s + -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, + -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, + -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, + -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, + -16.488746, -16.462241, -16.443053, -16.427763}, + {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s + -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, + -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, + -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, + -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, + -16.386117, -16.345903, -16.316173, -16.291778}, + {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s + -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, + -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, + -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, + -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, + -16.312694, -16.256489, -16.214113, -16.178612}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p + -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, + -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, + -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, + -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, + -16.890892, -16.880696, -16.873357, -16.867478}, + {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p + -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, + -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, + -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, + -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, + -16.625318, -16.607492, -16.594210, -16.583614}, + {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p + -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, + -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, + -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, + -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, + -16.471169, -16.442151, -16.420831, -16.403759}, + {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p + -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, + -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, + -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, + -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, + -16.367024, -16.324502, -16.292865, -16.266917}, + {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p + -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, + -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, + -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, + -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, + -16.294606, -16.235710, -16.191866, -16.154983}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d + -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, + -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, + -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, + -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, + -16.800539, -16.775144, -16.756765, -16.741919}, + {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d + -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, + -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, + -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, + -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, + -16.529588, -16.493472, -16.467238, -16.445815}, + {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d + -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, + -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, + -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, + -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, + -16.387033, -16.337715, -16.301341, -16.271391}, + {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d + -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, + -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, + -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, + -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, + -16.298269, -16.232977, -16.184230, -16.143922}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f + -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, + -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, + -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, + -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, + -16.832288, -16.783370, -16.747717, -16.718672}, + {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f + -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, + -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, + -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, + -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, + -16.531879, -16.469784, -16.423961, -16.386588}, + {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f + -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, + -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, + -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, + -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, + -16.380139, -16.302886, -16.245236, -16.197380}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g + -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, + -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, + -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, + -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, + -16.946562, -16.865194, -16.805098, -16.755865}, + {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g + -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, + -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, + -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, + -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, + -16.610369, -16.513883, -16.442010, -16.382570}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h + -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, + -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, + -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, + -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, + -17.124901, -17.001376, -16.909196, -16.832806}}}; + static float EKARZAS[29]={10000.,4444.,2500.,1111.,400.,204.1,100.,44.44, + 25.,16.,11.11,6.25,4.,2.778,2.041,1.562,1.235,1.,0.6944,0.4444, + 0.25,0.1111,0.04,0.02041,0.01,0.004444,0.0025,0.001111,0.}; + double FREQLG, X, FREQN15[29]; + int I; + + FREQLG=log10(FREQ/ZEFF2); + if(N<=15) + { + if(L>=N || N>6) + { + if(FREQLGFREQN[N-1][I-1]) break; + } + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XN[N-1][I-2]-XN[N-1][I-1])+XN[N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; + } + if(FREQLGFREQN[N-1][I-1]) break; + } + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XL[L][N-1][I-2]-XL[L][N-1][I-1])+XL[L][N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; + } + + FREQN15[28]=log10(109677.576*2.99792458e10/(N*N)); + if(FREQLGFREQN15[I-1]) break; + } + + X=(FREQLG-FREQN15[I-1])/(FREQN15[I-2]-FREQN15[I-1])* + (XN[14][I-2]-XN[14][I-1])+XN[14][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; +} + +double COULX(int N, double freq, double Z) +{ + static double A[6]={0.9916,1.105,1.101,1.101,1.102,1.0986}, + B[6]={2.719e3,-2.375e4,-9.863e3,-5.765e3,-3.909e3,-2.704e3}, + C[6]={-2.268e10,4.077e8,1.035e8,4.593e7,2.371e7,1.229e7}; + double CLX, FREQ1; + int n; + + n=(N+1)*(N+1); + if(freq=6) return CLX; + if(N==0) + { + CLX*=COULBF1S(FREQ, Z); + return CLX; + } + CLX*=(A[N]+(B[N]+C[N]*(Z*Z/FREQ1))*(Z*Z/FREQ1)); + return CLX; +} + +double COULFF(int J, int NZ) +{ + static double Z4LOG[6]={0.,1.20412,1.90849,2.40824,2.79588,3.11261}, + A[12][11]={ + {5.53,5.49,5.46,5.43,5.40,5.25,5.00,4.69,4.48,4.16,3.85}, + {4.91,4.87,4.84,4.80,4.77,4.63,4.40,4.13,3.87,3.52,3.27}, + {4.29,4.25,4.22,4.18,4.15,4.02,3.80,3.57,3.27,2.98,2.70}, + {3.64,3.61,3.59,3.56,3.54,3.41,3.22,2.97,2.70,2.45,2.20}, + {3.00,2.98,2.97,2.95,2.94,2.81,2.65,2.44,2.21,2.01,1.81}, + {2.41,2.41,2.41,2.41,2.41,2.32,2.19,2.02,1.84,1.67,1.50}, + {1.87,1.89,1.91,1.93,1.95,1.90,1.80,1.68,1.52,1.41,1.30}, + {1.33,1.39,1.44,1.49,1.55,1.56,1.51,1.42,1.33,1.25,1.17}, + {0.90,0.95,1.00,1.08,1.17,1.30,1.32,1.30,1.20,1.15,1.11}, + {0.55,0.58,0.62,0.70,0.85,1.01,1.15,1.18,1.15,1.11,1.08}, + {0.33,0.36,0.39,0.46,0.59,0.76,0.97,1.09,1.13,1.10,1.08}, + {0.19,0.21,0.24,0.28,0.38,0.53,0.76,0.96,1.08,1.09,1.09}}; + double GAMLOG, HVKTLG, P, Q, CLFF; + int IGAM, IHVKT; + +/* GAMLOG=log10(158000*Z*Z/T)*2 */ + + GAMLOG=10.39638-TLOG[J]/1.15129+Z4LOG[NZ-1]; + IGAM=min((int)(GAMLOG+7.),10); if(IGAM<1) IGAM=1; + +/* HVKTLG=2*log10(HVKT) */ + + HVKTLG=(FREQLG-TLOG[J])/1.15129-20.63764; + IHVKT=min((int)(HVKTLG+9.),11); if(IHVKT<1) IHVKT=1; + P=GAMLOG-(IGAM-7); + Q=HVKTLG-(IHVKT-9); + CLFF=(1.-P)*((1.-Q)*A[IHVKT-1][IGAM-1]+Q*A[IHVKT][IGAM-1])+ + P*((1.-Q)*A[IHVKT-1][IGAM]+Q*A[IHVKT][IGAM]); + return CLFF; +} + +void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + double CONT[8], H, CFREE, XR, EX, C, nH1; + int J, N; + + for(J=0; J3.28805e15) return; + FR=-3.0233e3+(3.7797e2+(-1.82496e1+(3.9207e-1-3.1672e-3*FREQLG)* + FREQLG)*FREQLG)*FREQLG; + FREQ15=FREQ*1.e-15; + ES=-7.342e-3+(-2.409+(1.028+(-0.4230+(0.1224-0.01351*FREQ15)* + FREQ15)*FREQ15)*FREQ15)*FREQ15; + for(J=0; J=2.111e14) HMINBF=6.801e-10+(5.358e-3+(1.481e3+(-5.519e7+ + 4.808e11/FREQ1)/FREQ1)/FREQ1)/FREQ1; + else HMINBF=3.695e-6+(-1.251e-1+1.052e3/FREQ1)/FREQ1; + for(J=0; J7730.) HMINFR=exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* + sqrt(T[J]))*FRACT[J][iH1]*XNE[J]; +// Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used +// before: + else HMINFR=FRACT[J][iHmin]; +// printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], +// exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* +// sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); + H=HMINBF*(1.-EHVKT[J])*HMINFR*1.e-10; + ahmin[J]=(H+HMINFF)/RHO[J]; + } + return; +} + +void HMINOP(double *ahmin, int iH1, int iHmin) +{ +//From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) + static double WBF[85]={18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, + 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, + 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, + 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, + 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, + 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, + 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, + 975.00,1000.00,1025.00,1050.00,1075.00,1100.00,1125.00,1150.00, + 1175.00,1200.00,1225.00,1250.00,1275.00,1300.00,1325.00,1350.00, + 1375.00,1400.00,1425.00,1450.00,1475.00,1500.00,1525.00,1550.00, + 1575.00,1600.00,1610.00,1620.00,1630.00,1643.91}; + static double BF[85]={ 0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, + 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, + 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, + 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, + 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, + 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, + 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, + 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, + 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, + 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, + 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0. }; +// Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. + static double WAVEK[22]={.50,.40,.35,.30,.25,.20,.18,.16,.14,.12,.10,.09, + .08,.07,.06,.05,.04,.03,.02,.01,.008,.006}; + static double THETAFF[11]={ + 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; + static double FF[22][11]={ +// FFBEG= + {.0178,.0222,.0308,.0402,.0498,.0596,.0695,.0795,.0896, .131, .172}, // 1823 + {.0228,.0280,.0388,.0499,.0614,.0732,.0851,.0972, .110, .160, .211}, // 2278 + {.0277,.0342,.0476,.0615,.0760,.0908, .105, .121, .136, .199, .262}, // 2604 + {.0364,.0447,.0616,.0789,.0966, .114, .132, .150, .169, .243, .318}, // 3038 + {.0520,.0633,.0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 + {.0791,.0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 + {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 + { .121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 + { .154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 + { .208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 + { .293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 +// FFEND= + { .358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 + { .448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 + { .579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 + { .781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 + { 1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 + { 1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 + { 3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 + { 6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 + { 27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 + { 42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, //113918 + { 75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}};//151890 + + double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; + double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; + int J, IWAVE, ITHETA, MAXWAVE; + + for(IWAVE=0; IWAVE<22; IWAVE++) + { +// 91.134 number taken from Bell and Berrington + WFFLOG[IWAVE]=log(91.134e0/WAVEK[IWAVE]); + for(ITHETA=0; ITHETA<11; ITHETA++) FFLOG[ITHETA][IWAVE]=log(FF[IWAVE][ITHETA]*1.e-26); + } + + for(J=0; J 1.82365E14) MAXWAVE=MAP1(WBF, BF, 85, WAVE, HMINBF, 1); + for(J=0; J 50.) + { + i=93.-(WAVE-50.)/5.; + i=min(92,max(2,i)); + return ((WAVE-(92-i)*5-50)/5.*(X505[i-2]-X505[i-1])+X505[i-1])*1.e-18; + } + if(WAVE > 20.) + { + i=17.-(WAVE-20.)/2.; + i=min(16,max(2,i)); + return ((WAVE-(16-i)*2-20)/2.*(X50[i-2]-X50[i-1])+X50[i-1])*1.e-18; + } + if(WAVE > 10.) + { + i=12.-(WAVE-10.)/1.; + i=min(11,max(2,i)); + return ((WAVE-(11-i)*1-10)/1.*(X20[i-2]-X20[i-1])+X20[i-1])*1.e-18; + } + i=22.-WAVE/0.5; + i=min(21,max(2,i)); + return ((WAVE-(21-i)*0.5)/0.5*(X10[i-2]-X10[i-1])+X10[i-1])*1.e-18; +} + +double HE111S(double FREQ) +{ +// Following Mathisen + static double W[64]={ + 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, + 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, + 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., + 185., 180., 175., 170., 165., 160., 155., 150., 145., + 135., 130., 125., 120., 115., 110., 105., 100., 95., + 90., 85., 80., 75., 70., 65., 60., 55., 50., + 45., 40., 35., 30., 25., 20., 15., 10., 5.,0.}, + X[64]={ + 7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, + 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, + 1.901, 1.684, 1.61 , 1.53 , 1.45 , 1.38 , 1.30 , 1.22 , 1.14 , + 1.08 , 1.02 , 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, + 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, + 0.202, 0.174, 0.147, 0.124, 0.103,0.0840,0.0676,0.0535,0.0414, + .0311,.0266,.0158,.0104,.00637,.00349,.00161,.00054,.000083,0.}; + double WAVE; + int i; + + if(FREQ < 5.945209e15) return 0.; + WAVE=CLIGHT/FREQ; + for(i=1; i<64; i++) if(WAVE > W[i]) break; + return ((WAVE-W[i])/(W[i-1]-W[i])*(X[i-1]-X[i])+X[i])*1.e-18; +} + +double HE12s1S(double FREQ) +{ + static double FREQ1S[16]={ + 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, + 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, + 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, + 14.982421}, + X1S[16]={ + -19.635557, -19.159345, -18.958474, -18.809535, -18.676481, + -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, + -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, + -17.084441}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if(FREQ < 32033.214e0*CLIGHTcm) return 0; + + if(FREQ > 2.4*109722.267e0*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-32033.214e0)/109722.267e0; + EPS=2.*(EK-2.612316e0)/0.00322e0; + return 0.008175e0*pow(484940./WAVENO ,2.71)*8.067e-18* + (EPS+76.21)*(EPS+76.21)/(1.+EPS*EPS); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1S[i]) break; + X=(FREQLG10-FREQ1S[i])/(FREQ1S[i-1]-FREQ1S[i])* + ( X1S[i-1]- X1S[i])+X1S[i]; + return pow10(X); +} + +double HE12s3S(double FREQ) +{ + static double FREQ3S[16]={ + 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, + 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, + 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, + 15.061770}, + X3S[16]={ + -18.426022, -18.610700, -18.593051, -18.543304, -18.465513, + -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, + -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, + -17.266686}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if(FREQ < 38454.691*CLIGHTcm) return 0.; + + if(FREQ > 2.4*109722.267*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-38454.691e0)/109722.267e0; + EPS=2.*(EK-2.47898e0)/0.000780e0; + return 0.01521e0*pow(470310.e0/WAVENO,3.12)* + 8.067e-18*(EPS-122.4e0)*(EPS-122.4e0)/(1.+EPS*EPS); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3S[i]) break; + X=(FREQLG10-FREQ3S[i])/(FREQ3S[i-1]-FREQ3S[i])* + ( X3S[i-1]- X3S[i])+X3S[i]; + return pow10(X); +} + +double HE12p1P( double FREQ) +{ + static double FREQ1P[16]={ + 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, + 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, + 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, + 14.911002}, + X1P[16]={ + -18.798876, -19.685922, -20.011664, -20.143030, -20.091354, + -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, + -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, + -16.816344}; + double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; + int i; + + if(FREQ < 27175.76*CLIGHTcm) return 0; + + if(FREQ > 2.4*109722.267*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-27175.76e0)/109722.267e0; + EPS1S=2.*(EK-2.446534e0)/0.01037e0; + EPS1D=2.*(EK-2.59427e0)/0.00538e0; + return 0.9487e-3*pow(466750./WAVENO, 3.69)*8.067e-18* + ((EPS1S-29.30)*(EPS1S-29.30)/(1.+EPS1S*EPS1S)+ + (EPS1D+172.4)*(EPS1D+172.4)/(1.+EPS1D*EPS1D)); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1P[i]) break; + X=(FREQLG10-FREQ1P[i])/(FREQ1P[i-1]-FREQ1P[i])* + ( X1P[i-1]- X1P[i])+X1P[i]; + return pow10(X); +} + +double HE12p3P(double FREQ) +{ + static double FREQ3P[16]={ + 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, + 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, + 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, + 14.942557}, + X3P[16]={ + -19.791021, -19.697886, -19.591421, -19.471855, -19.337053, + -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, + -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, + -17.032999}; + double FREQLG10, X; + int i; + + if(FREQ < 29223.753*CLIGHTcm) return 0.; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3P[i]) break; + X=(FREQLG10-FREQ3P[i])/(FREQ3P[i-1]-FREQ3P[i])* + ( X3P[i-1]- X3P[i])+X3P[i]; + return pow10(X); +} + +void HE1OP_new(double *ahe1, int iHe1, int iHe2) +{ + static double G[10]={1.,3.,1.,9.,3.,3.,1.,9.,20.,3.}, + HEFREQ[10]={5.945209e15,1.152844e15,.9603331e15, + .8761076e15,.8147104e15,.4519048e15,.4030971e15, + .3821191e15,.3660215e15,.3627891E15}, + CHI[10]={0.,19.819,20.615,20.964,21.217, + 22.718,22.920,23.006,23.073,23.086}; + double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], + TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], + FREET[MOSIZE]; + double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; + int J, N, IMIN, NMIN; + + RYD=109722.273*CLIGHTcm; + for(J=0; J=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[4]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-169087.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[3]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-166277.546e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[2]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-159856.069e0)*CLIGHTcm; + } + if(FREQ=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[9]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-186101.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[8]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-185564.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[7]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-184864.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[6]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-183236.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[5]+=XKARZAS(FREQ, ZEFF2, 1, 0); + if(FREQ>=1.25408e16) + { + for(N=4; N<28; N++) + { + ZEFF2=4.e0-3.e0/(N*N); + TRANSN[N-1]=XKARZAS(FREQ, ZEFF2, 1, 0); + } + } + } +// printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); +// return; + for(J=0; J= 1.25408e16) + { + for(N=3; N<27; N++) HE1+=TRANSN[N]*BOLTN[N][J]; + } + ahe1[J]=(HE1+COULFF(J,1)*FREET[J]*CFREE)*STIM[J]; + } +} + +void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ +/* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ + double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, + XRLOG; + double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + int J, N; + + for(J=0; J80.)?0.: + exp(-BLTARG)*2.*(N+1)*(N+1)*FRACT[J][iHe2]; + } + FREET[J]=XNE[J]*FRACT[J][iHe3]/sqrt(T[J])/RHO[J]; +/* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ + XRLOG=log(TKEV[J]/13.595/RHO[J]); + BLTLOG=53.859/TKEV[J]-XRLOG; + BOLTEX[J]=(FRACT[J][iHe2]==0.0 || BLTLOG>80.)?0.: + FRACT[J][iHe2]*exp(-BLTLOG); + EXLLOG=54.403/TKEV[J]-XRLOG; + EXLIM[J]=(FRACT[J][iHe2]==0.0 || EXLLOG>80.)?0.: + FRACT[J][iHe2]*exp(-EXLLOG); + } +// for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); + for(N=0; N<9; N++) CONT[N]=XKARZAS(FREQ, 4.e0, N+1, N+1); + FREQ3=(FREQ*1.e-05); FREQ3=FREQ3*FREQ3*FREQ3; + CFREE=3.6919e-07/FREQ3*4.; + C=2.815e14*2.*2./FREQ3; + for(J=0; J=2.7254e15) X1100=SEATON(2.7254e15,1.219e-17,2.0,3.317); + if(FREQ>=2.4196e15) X1240=SEATON(2.4196e15,1.030e-17,1.5,2.789); + if(FREQ>=2.0761e15) X1444=SEATON(2.0761e15,9.590e-18,1.5,3.501); + return X1100*9.+X1240*C1240+X1444*C1444; +} + +double C1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[25]={79314.86, 78731.27, 78529.62, 78309.76, 78226.35, + 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, + 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, + 10192.63, 43.42, 16.42, 0.00,119878.00, + 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, + GLEV[25]={9.,3.,7.,15.,21.,5.,1.,5.,9.,3.,15.,3.,3.,9.,1.,5.,5., + 3.,1.,3.,3.,5.,12.,15.,5.}, RYD=109732.298; + double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; + double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; + int i, DEGEN; + + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<25; i++) + { + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; + } + WAVENO=FREQ/CLIGHTcm; + Z=1.; + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + Z2FREQ=1.e20*FREQ/(Z*Z); +// ELIM=90820.42 +// C II 2P average + ELIM=90862.70; + while(1) + { +// 2s2 2p3d 3P +// ELEV=79314.86 + if(WAVENOFREQMG[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + D1=1.0-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.0-DT)+XWL2*DT); +} + +double MG1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[15]={54676.710, 54676.438, 54192.284, 53134.642, 49346.729, + 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, + 35051.264, 21919.178, 21870.464, 21850.405, 0.}; + static double GLEV[15]={21.,7.,15.,5.,3.,15.,9.,5.,1.,3.,3.,5.,3.,1.,1.}; + static double RYD=109732.298e0, ELIM=61671.02e0, Z=1., GFACTOR=2.; + double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; + int i; + + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<15; i++) + { + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; + } + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + WAVENO=FREQ/CLIGHTcm; + +// 3s4f 3F +// ELEV=54676.710 + if(WAVENO=1.443e15)? 2.1e-17*pow(1.443e15/FREQ,3.)*6:0.; +} + +double AL1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + double ELIM, WAVENO, F1, F2, al1op; + + WAVENO=FREQ/CLIGHTcm; + ELIM=48278.37e0; + + if(WAVENO<(ELIM-112.061e0)) + { + al1op=0.; + } + else if(WAVENO>=(ELIM-112.061e0) && WAVENOFREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + DD=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*DD; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*DD; + return exp(-(XWL1*(1.-DT)+XWL2*DT))*9.; +} + +double SI1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[33]={ + 59962.284, 59100., 59077.112, 58893.40, 58801.529, + 58777., 57488.974, 56503.346, 54225.621, 53387.34, + 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, + 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, + 40991.884, 39859.920, 15394.370, 6298.850, 223.157, + 77.115, 0.000, 94000., 79664.0, 72000., + 56698.738, 45303.310, 33326.053}; + static double GLEV[33]={ + 9.,56.,15.,7.,3.,28.,21.,5.,15.,3.,7.,1.,9.,5.,21., + 3.,9.,15.,5.,3.,3.,9.,1.,5.,5.,3.,1.,3.,3.,5.,12.,15.,5.}; + double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, + DEGEN, GFACTOR, aSi1op; + int I; + + HCKT=HKT[J]*CLIGHTcm; + FREQ3=2.815E29/FREQ/FREQ/FREQ; + WAVENO=FREQ/CLIGHTcm; + RYD=109732.298e0; + + for(I=0; I<33; I++) + { + BOLT[I]=GLEV[I]*exp(-ELEV[I]*HCKT); + X[I]=0.; + } + + while(1) + { +//Si II 3s2 3p 2P average + ELIM=65939.18e0; + +// 3s2 3p4d 3P +// ELEV=59962.284 + if(WAVENOWN0+WNSTEP*(n_WN-1)) return 0.; + i_wn=(WAVENO-WN0)/WNSTEP; + FACTOR=(WAVENO-WN0-i_wn*WNSTEP)/WNSTEP; + fe1op=0.e0; + for(i_en=0; i_en=105) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1; + for(IT=0; IT<15; IT++) + CROSSCHT[IT]=CROSSCH[N-1][IT]+(CROSSCH[N][IT]-CROSSCH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + CHop=pow10(CROSSCHT[IT]+(CROSSCHT[IT+1]-CROSSCHT[IT])*(T[J]-TN)/500.); + return CHop*PARTITION_FUNCTIONS[J][IXCH]; +} + +double NHOP(int J) /* Cross-sections of Fe 1 photoionization time */ +{ /* This routine is based on data provided by Phillip Stancil */ + static double WL0, WLSTEP; + static int n_WL=4701, n_Temp=15, first=1; + static float T_TBL[15]; + static double GCROSS[4701][15][3]; + double WAVE, factor_wl, factor_temp, f1, f2, NHop; + int i_wl, i_temp, i; + + if(first) + { + char path[512]; + FILE *NHop_data; + int headlen, n_etrans, ii; + char head[2048]; + float gauss_fwhm; + + strncpy(path, PATH, PATHLEN+1); + strncat(path, "NH_Stancil2018.dat.INTEL", strlen("NH_Stancil2018.dat.INTEL")+1); + NHop_data=fopen(path, "rb"); + + i=fread(&headlen, sizeof(int), 1, NHop_data); + if(change_byte_order) headlen=*(int *)ByteSwap((char *)&headlen, 4); + + i=fread(head, 1, headlen, NHop_data); + + i=fread(&gauss_fwhm, sizeof(float), 1, NHop_data); + if(change_byte_order) gauss_fwhm=*(float *)ByteSwap((char *)&gauss_fwhm, 4); + + i=fread(&n_etrans, sizeof(int), 1, NHop_data); + if(change_byte_order) n_etrans=*(int *)ByteSwap((char *)&n_etrans, 4); + + i=fread(&n_Temp, sizeof(int), 1, NHop_data); + if(change_byte_order) n_Temp=*(int *)ByteSwap((char *)&n_Temp, 4); + + i=fread(&n_WL, sizeof(int), 1, NHop_data); + if(change_byte_order) n_WL=*(int *)ByteSwap((char *)&n_WL, 4); + + i=fread(&WL0, sizeof(double), 1, NHop_data); + if(change_byte_order) WL0=*(double *)ByteSwap((char *)&WL0, 8); + + i=fread(&WLSTEP, sizeof(double), 1, NHop_data); + if(change_byte_order) WLSTEP=*(double *)ByteSwap((char *)&WLSTEP, 8); + + i=fread(T_TBL, sizeof(float), n_Temp, NHop_data); + if(change_byte_order) + { + for(i_temp=0; i_tempWL0+WLSTEP*(n_WL-1)) return 0.; + if(T[J]T_TBL[n_Temp-1]) return 0.; + + i_wl=(WAVE-WL0)/WLSTEP; + factor_wl=(WAVE-WL0-i_wl*WLSTEP)/WLSTEP; + + for(i_temp=0; i_tempT[J]) break; + factor_temp=(T[J]-T_TBL[i_temp])/(T_TBL[i_temp+1]-T_TBL[i_temp]); + + f1=(GCROSS[i_wl ][i_temp+1][0]-GCROSS[i_wl ][i_temp][0])*factor_temp+GCROSS[i_wl ][i_temp][0]; + f2=(GCROSS[i_wl+1][i_temp+1][0]-GCROSS[i_wl+1][i_temp][0])*factor_temp+GCROSS[i_wl+1][i_temp][0]; + NHop=(f2-f1)*factor_wl+f1; + + f1=(GCROSS[i_wl ][i_temp+1][1]-GCROSS[i_wl ][i_temp][1])*factor_temp+GCROSS[i_wl ][i_temp][1]; + f2=(GCROSS[i_wl+1][i_temp+1][1]-GCROSS[i_wl+1][i_temp][1])*factor_temp+GCROSS[i_wl+1][i_temp][1]; + NHop+=(f2-f1)*factor_wl+f1; + + factor_temp=(1./T[J]-1./T_TBL[i_temp])/(1./T_TBL[i_temp+1]-1./T_TBL[i_temp]); + f1=(GCROSS[i_wl ][i_temp+1][2]-GCROSS[i_wl ][i_temp][2])*factor_temp+GCROSS[i_wl ][i_temp][2]; + f2=(GCROSS[i_wl+1][i_temp+1][2]-GCROSS[i_wl+1][i_temp][2])*factor_temp+GCROSS[i_wl+1][i_temp][2]; + NHop+=pow10((f2-f1)*factor_wl+f1); + + return NHop*PARTITION_FUNCTIONS[J][IXNH]; +} + +double OHOP(int J) +{ + static double CROSSOH[130][15]= + {{-30.855,-29.121,-27.976,-27.166,-26.566,-26.106,-25.742, // 2.1 + -25.448,-25.207,-25.006,-24.836,-24.691,-24.566,-24.457,-24.363}, // 2.1 + {-30.494,-28.760,-27.615,-26.806,-26.206,-25.745,-25.381, // 2.2 + -25.088,-24.846,-24.645,-24.475,-24.330,-24.205,-24.097,-24.002}, // 2.2 + {-30.157,-28.425,-27.280,-26.472,-25.872,-25.411,-25.048, // 2.3 + -24.754,-24.513,-24.312,-24.142,-23.997,-23.872,-23.764,-23.669}, // 2.3 + {-29.848,-28.117,-26.974,-26.165,-25.566,-25.105,-24.742, // 2.4 + -24.448,-24.207,-24.006,-23.836,-23.692,-23.567,-23.458,-23.364}, // 2.4 + {-29.567,-27.837,-26.693,-25.885,-25.286,-24.826,-24.462, // 2.5 + -24.169,-23.928,-23.727,-23.557,-23.412,-23.287,-23.179,-23.084}, // 2.5 + {-29.307,-27.578,-26.436,-25.628,-25.029,-24.569,-24.205, // 2.6 + -23.912,-23.671,-23.470,-23.300,-23.155,-23.031,-22.922,-22.828}, // 2.6 + {-29.068,-27.341,-26.199,-25.391,-24.792,-24.332,-23.969, // 2.7 + -23.676,-23.435,-23.234,-23.064,-22.920,-22.795,-22.687,-22.592}, // 2.7 + {-28.820,-27.115,-25.978,-25.172,-24.574,-24.115,-23.752, // 2.8 + -23.459,-23.218,-23.017,-22.848,-22.703,-22.579,-22.470,-22.376}, // 2.8 + {-28.540,-26.891,-25.768,-24.968,-24.372,-23.914,-23.552, // 2.9 + -23.259,-23.019,-22.818,-22.649,-22.504,-22.380,-22.272,-22.177}, // 2.9 + {-28.275,-26.681,-25.574,-24.779,-24.186,-23.729,-23.368, // 3.0 + -23.076,-22.836,-22.636,-22.467,-22.322,-22.198,-22.090,-21.996}, // 3.0 + {-27.993,-26.470,-25.388,-24.602,-24.014,-23.560,-23.200, // 3.1 + -22.909,-22.669,-22.470,-22.301,-22.157,-22.033,-21.925,-21.831}, // 3.1 + {-27.698,-26.252,-25.204,-24.433,-23.851,-23.401,-23.043, // 3.2 + -22.754,-22.515,-22.316,-22.148,-22.005,-21.881,-21.773,-21.679}, // 3.2 + {-27.398,-26.026,-25.019,-24.267,-23.696,-23.251,-22.896, // 3.3 + -22.609,-22.372,-22.174,-22.007,-21.864,-21.741,-21.634,-21.540}, // 3.3 + {-27.100,-25.791,-24.828,-24.102,-23.543,-23.106,-22.756, // 3.4 + -22.472,-22.238,-22.041,-21.875,-21.733,-21.611,-21.504,-21.411}, // 3.4 + {-26.807,-25.549,-24.631,-23.933,-23.391,-22.964,-22.621, // 3.5 + -22.341,-22.109,-21.915,-21.751,-21.610,-21.488,-21.383,-21.290}, // 3.5 + {-26.531,-25.310,-24.431,-23.761,-23.238,-22.823,-22.488, // 3.6 + -22.214,-21.986,-21.795,-21.633,-21.494,-21.374,-21.269,-21.178}, // 3.6 + {-26.239,-25.066,-24.225,-23.585,-23.082,-22.681,-22.356, // 3.7 + -22.089,-21.866,-21.679,-21.520,-21.383,-21.265,-21.162,-21.072}, // 3.7 + {-25.945,-24.824,-24.017,-23.405,-22.923,-22.538,-22.223, // 3.8 + -21.964,-21.748,-21.565,-21.410,-21.276,-21.160,-21.059,-20.970}, // 3.8 + {-25.663,-24.587,-23.810,-23.222,-22.761,-22.391,-22.088, // 3.9 + -21.838,-21.629,-21.452,-21.300,-21.170,-21.057,-20.958,-20.872}, // 3.9 + {-25.372,-24.350,-23.603,-23.038,-22.596,-22.241,-21.950, // 4.0 + -21.710,-21.508,-21.337,-21.190,-21.064,-20.954,-20.858,-20.774}, // 4.0 + {-25.076,-24.111,-23.396,-22.853,-22.429,-22.088,-21.809, // 4.1 + -21.578,-21.384,-21.220,-21.078,-20.957,-20.851,-20.758,-20.676}, // 4.1 + {-24.779,-23.870,-23.189,-22.669,-22.261,-21.934,-21.667, // 4.2 + -21.445,-21.259,-21.101,-20.965,-20.848,-20.746,-20.656,-20.578}, // 4.2 + {-24.486,-23.629,-22.983,-22.486,-22.095,-21.781,-21.524, // 4.3 + -21.311,-21.132,-20.980,-20.850,-20.737,-20.639,-20.553,-20.478}, // 4.3 + {-24.183,-23.382,-22.774,-22.302,-21.928,-21.627,-21.381, // 4.4 + -21.177,-21.005,-20.859,-20.734,-20.625,-20.531,-20.449,-20.376}, // 4.4 + {-23.867,-23.127,-22.561,-22.116,-21.761,-21.474,-21.238, // 4.5 + -21.043,-20.878,-20.738,-20.617,-20.513,-20.423,-20.344,-20.274}, // 4.5 + {-23.538,-22.862,-22.340,-21.926,-21.592,-21.320,-21.096, // 4.6 + -20.909,-20.751,-20.617,-20.502,-20.402,-20.315,-20.239,-20.172}, // 4.6 + {-23.234,-22.604,-22.120,-21.734,-21.422,-21.166,-20.953, // 4.7 + -20.776,-20.625,-20.497,-20.387,-20.291,-20.208,-20.135,-20.071}, // 4.7 + {-22.934,-22.347,-21.898,-21.541,-21.250,-21.010,-20.811, // 4.8 + -20.643,-20.500,-20.378,-20.273,-20.182,-20.102,-20.033,-19.971}, // 4.8 + {-22.637,-22.092,-21.676,-21.345,-21.075,-20.853,-20.666, // 4.9 + -20.508,-20.374,-20.259,-20.159,-20.073,-19.997,-19.931,-19.872}, // 4.9 + {-22.337,-21.835,-21.452,-21.147,-20.899,-20.693,-20.520, // 5.0 + -20.373,-20.247,-20.139,-20.046,-19.964,-19.892,-19.830,-19.774}, // 5.0 + {-22.049,-21.584,-21.230,-20.950,-20.721,-20.531,-20.372, // 5.1 + -20.236,-20.119,-20.019,-19.931,-19.855,-19.788,-19.729,-19.676}, // 5.1 + {-21.768,-21.337,-21.011,-20.754,-20.544,-20.370,-20.223, // 5.2 + -20.098,-19.991,-19.898,-19.817,-19.746,-19.683,-19.628,-19.579}, // 5.2 + {-21.494,-21.096,-20.796,-20.559,-20.367,-20.208,-20.074, // 5.3 + -19.960,-19.861,-19.776,-19.701,-19.636,-19.578,-19.527,-19.482}, // 5.3 + {-21.233,-20.861,-20.585,-20.368,-20.193,-20.048,-19.926, // 5.4 + -19.821,-19.732,-19.654,-19.586,-19.526,-19.473,-19.426,-19.384}, // 5.4 + {-20.983,-20.635,-20.380,-20.181,-20.021,-19.889,-19.778, // 5.5 + -19.683,-19.602,-19.531,-19.469,-19.415,-19.367,-19.324,-19.286}, // 5.5 + {-20.743,-20.418,-20.182,-19.999,-19.853,-19.733,-19.633, // 5.6 + -19.547,-19.474,-19.410,-19.354,-19.305,-19.261,-19.223,-19.189}, // 5.6 + {-20.515,-20.210,-19.991,-19.824,-19.690,-19.581,-19.490, // 5.7 + -19.413,-19.347,-19.290,-19.240,-19.196,-19.157,-19.122,-19.092}, // 5.7 + {-20.297,-20.011,-19.808,-19.654,-19.532,-19.434,-19.352, // 5.8 + -19.282,-19.223,-19.172,-19.127,-19.088,-19.054,-19.023,-18.996}, // 5.8 + {-20.090,-19.822,-19.633,-19.491,-19.381,-19.291,-19.218, // 5.9 + -19.156,-19.103,-19.057,-19.018,-18.983,-18.952,-18.925,-18.901}, // 5.9 + {-19.893,-19.642,-19.467,-19.337,-19.236,-19.155,-19.089, // 6.0 + -19.034,-18.987,-18.946,-18.912,-18.881,-18.854,-18.831,-18.810}, // 6.0 + {-19.705,-19.472,-19.309,-19.190,-19.098,-19.025,-18.966, // 6.1 + -18.917,-18.876,-18.840,-18.810,-18.783,-18.760,-18.739,-18.721}, // 6.1 + {-19.527,-19.310,-19.161,-19.051,-18.968,-18.903,-18.851, // 6.2 + -18.807,-18.771,-18.740,-18.713,-18.690,-18.670,-18.653,-18.637}, // 6.2 + {-19.357,-19.159,-19.022,-18.922,-18.847,-18.789,-18.743, // 6.3 + -18.704,-18.673,-18.646,-18.623,-18.603,-18.586,-18.571,-18.558}, // 6.3 + {-19.195,-19.016,-18.892,-18.803,-18.736,-18.684,-18.643, // 6.4 + -18.610,-18.583,-18.560,-18.540,-18.523,-18.509,-18.496,-18.485}, // 6.4 + {-19.042,-18.883,-18.772,-18.693,-18.634,-18.589,-18.553, // 6.5 + -18.525,-18.501,-18.481,-18.465,-18.451,-18.438,-18.428,-18.419}, // 6.5 + {-18.894,-18.758,-18.662,-18.593,-18.542,-18.503,-18.473, // 6.6 + -18.448,-18.428,-18.412,-18.398,-18.386,-18.376,-18.367,-18.359}, // 6.6 + {-18.752,-18.639,-18.559,-18.501,-18.458,-18.426,-18.400, // 6.7 + -18.380,-18.363,-18.350,-18.338,-18.328,-18.320,-18.313,-18.306}, // 6.7 + {-18.611,-18.523,-18.460,-18.415,-18.381,-18.355,-18.334, // 6.8 + -18.318,-18.304,-18.293,-18.284,-18.276,-18.269,-18.263,-18.258}, // 6.8 + {-18.471,-18.408,-18.362,-18.329,-18.304,-18.285,-18.269, // 6.9 + -18.257,-18.247,-18.238,-18.231,-18.224,-18.219,-18.214,-18.210}, // 6.9 + {-18.330,-18.290,-18.261,-18.239,-18.223,-18.211,-18.201, // 7.0 + -18.192,-18.185,-18.179,-18.174,-18.169,-18.165,-18.162,-18.159}, // 7.0 + {-18.190,-18.168,-18.154,-18.143,-18.135,-18.129,-18.124, // 7.1 + -18.120,-18.116,-18.112,-18.109,-18.106,-18.104,-18.102,-18.100}, // 7.1 + {-18.055,-18.047,-18.043,-18.042,-18.040,-18.039,-18.039, // 7.2 + -18.038,-18.037,-18.036,-18.035,-18.034,-18.033,-18.033,-18.032}, // 7.2 + {-17.929,-17.931,-17.935,-17.939,-17.943,-17.946,-17.948, // 7.3 + -17.950,-17.952,-17.953,-17.955,-17.956,-17.957,-17.958,-17.959}, // 7.3 + {-17.818,-17.826,-17.834,-17.842,-17.849,-17.855,-17.860, // 7.4 + -17.865,-17.869,-17.872,-17.875,-17.878,-17.881,-17.883,-17.886}, // 7.4 + {-17.724,-17.736,-17.747,-17.758,-17.767,-17.775,-17.782, // 7.5 + -17.788,-17.793,-17.798,-17.803,-17.807,-17.811,-17.815,-17.819}, // 7.5 + {-17.651,-17.665,-17.678,-17.690,-17.701,-17.710,-17.718, // 7.6 + -17.725,-17.732,-17.738,-17.744,-17.749,-17.755,-17.760,-17.765}, // 7.6 + {-17.601,-17.615,-17.629,-17.642,-17.653,-17.663,-17.672, // 7.7 + -17.680,-17.688,-17.695,-17.701,-17.708,-17.714,-17.720,-17.726}, // 7.7 + {-17.572,-17.587,-17.602,-17.614,-17.626,-17.636,-17.645, // 7.8 + -17.654,-17.662,-17.670,-17.677,-17.684,-17.691,-17.698,-17.704}, // 7.8 + {-17.565,-17.581,-17.595,-17.607,-17.619,-17.629,-17.638, // 7.9 + -17.647,-17.656,-17.664,-17.671,-17.679,-17.686,-17.693,-17.700}, // 7.9 + {-17.580,-17.594,-17.608,-17.620,-17.630,-17.640,-17.650, // 8.0 + -17.658,-17.667,-17.675,-17.682,-17.690,-17.697,-17.704,-17.711}, // 8.0 + {-17.613,-17.626,-17.639,-17.649,-17.659,-17.669,-17.677, // 8.1 + -17.686,-17.694,-17.701,-17.709,-17.716,-17.723,-17.730,-17.737}, // 8.1 + {-17.663,-17.675,-17.685,-17.695,-17.703,-17.711,-17.719, // 8.2 + -17.727,-17.734,-17.741,-17.748,-17.755,-17.761,-17.768,-17.774}, // 8.2 + {-17.728,-17.737,-17.745,-17.752,-17.759,-17.766,-17.772, // 8.3 + -17.778,-17.785,-17.791,-17.797,-17.803,-17.808,-17.814,-17.820}, // 8.3 + {-17.803,-17.809,-17.814,-17.818,-17.823,-17.828,-17.832, // 8.4 + -17.837,-17.842,-17.847,-17.852,-17.856,-17.861,-17.866,-17.871}, // 8.4 + {-17.884,-17.886,-17.888,-17.889,-17.891,-17.893,-17.896, // 8.5 + -17.899,-17.902,-17.905,-17.908,-17.912,-17.915,-17.919,-17.922}, // 8.5 + {-17.966,-17.964,-17.961,-17.959,-17.958,-17.958,-17.958, // 8.6 + -17.959,-17.960,-17.961,-17.963,-17.964,-17.966,-17.968,-17.970}, // 8.6 + {-18.040,-18.034,-18.028,-18.023,-18.019,-18.016,-18.013, // 8.7 + -18.012,-18.010,-18.010,-18.009,-18.009,-18.009,-18.009,-18.010}, // 8.7 + {-18.096,-18.087,-18.078,-18.071,-18.065,-18.059,-18.055, // 8.8 + -18.051,-18.047,-18.045,-18.042,-18.040,-18.039,-18.037,-18.036}, // 8.8 + {-18.125,-18.115,-18.105,-18.097,-18.089,-18.082,-18.076, // 8.9 + -18.070,-18.065,-18.061,-18.057,-18.053,-18.051,-18.048,-18.046}, // 8.9 + {-18.120,-18.112,-18.103,-18.095,-18.087,-18.079,-18.072, // 9.0 + -18.066,-18.060,-18.055,-18.050,-18.046,-18.042,-18.039,-18.036}, // 9.0 + {-18.083,-18.078,-18.071,-18.064,-18.057,-18.050,-18.044, // 9.1 + -18.037,-18.032,-18.026,-18.022,-18.017,-18.014,-18.010,-18.007}, // 9.1 + {-18.025,-18.022,-18.017,-18.012,-18.006,-18.000,-17.994, // 9.2 + -17.989,-17.984,-17.979,-17.975,-17.971,-17.968,-17.965,-17.963}, // 9.2 + {-17.957,-17.955,-17.952,-17.948,-17.943,-17.938,-17.934, // 9.3 + -17.929,-17.925,-17.922,-17.918,-17.916,-17.913,-17.911,-17.910}, // 9.3 + {-17.890,-17.889,-17.886,-17.882,-17.879,-17.875,-17.871, // 9.4 + -17.867,-17.864,-17.862,-17.860,-17.858,-17.857,-17.856,-17.855}, // 9.4 + {-17.831,-17.829,-17.826,-17.822,-17.819,-17.815,-17.812, // 9.5 + -17.810,-17.807,-17.806,-17.804,-17.803,-17.803,-17.803,-17.803}, // 9.5 + {-17.786,-17.782,-17.777,-17.773,-17.769,-17.766,-17.763, // 9.6 + -17.761,-17.759,-17.758,-17.757,-17.757,-17.757,-17.758,-17.759}, // 9.6 + {-17.753,-17.747,-17.741,-17.735,-17.731,-17.727,-17.724, // 9.7 + -17.722,-17.721,-17.720,-17.720,-17.720,-17.721,-17.722,-17.724}, // 9.7 + {-17.733,-17.724,-17.716,-17.709,-17.703,-17.699,-17.696, // 9.8 + -17.694,-17.693,-17.692,-17.692,-17.693,-17.694,-17.695,-17.697}, // 9.8 + {-17.723,-17.711,-17.700,-17.691,-17.685,-17.680,-17.676, // 9.9 + -17.674,-17.673,-17.672,-17.673,-17.673,-17.675,-17.676,-17.678}, // 9.9 + {-17.718,-17.702,-17.689,-17.679,-17.672,-17.667,-17.663, //10.0 + -17.660,-17.659,-17.659,-17.659,-17.660,-17.661,-17.663,-17.665}, //10.0 + {-17.713,-17.695,-17.681,-17.670,-17.662,-17.656,-17.653, //10.1 + -17.650,-17.649,-17.649,-17.649,-17.650,-17.651,-17.653,-17.655}, //10.1 + {-17.705,-17.686,-17.671,-17.660,-17.652,-17.647,-17.643, //10.2 + -17.641,-17.640,-17.640,-17.640,-17.641,-17.643,-17.645,-17.647}, //10.2 + {-17.690,-17.671,-17.657,-17.647,-17.640,-17.635,-17.632, //10.3 + -17.630,-17.630,-17.630,-17.631,-17.632,-17.634,-17.636,-17.639}, //10.3 + {-17.667,-17.649,-17.637,-17.629,-17.623,-17.619,-17.618, //10.4 + -17.617,-17.617,-17.618,-17.619,-17.621,-17.623,-17.626,-17.628}, //10.4 + {-17.635,-17.621,-17.611,-17.605,-17.601,-17.600,-17.599, //10.5 + -17.599,-17.601,-17.602,-17.604,-17.607,-17.609,-17.612,-17.615}, //10.5 + {-17.596,-17.585,-17.579,-17.576,-17.575,-17.575,-17.576, //10.6 + -17.578,-17.580,-17.582,-17.585,-17.588,-17.591,-17.595,-17.598}, //10.6 + {-17.550,-17.544,-17.542,-17.542,-17.544,-17.546,-17.548, //10.7 + -17.552,-17.555,-17.558,-17.562,-17.566,-17.570,-17.573,-17.577}, //10.7 + {-17.501,-17.500,-17.501,-17.504,-17.508,-17.513,-17.517, //10.8 + -17.521,-17.526,-17.530,-17.535,-17.539,-17.544,-17.548,-17.553}, //10.8 + {-17.449,-17.452,-17.457,-17.463,-17.470,-17.476,-17.482, //10.9 + -17.488,-17.493,-17.499,-17.504,-17.509,-17.514,-17.519,-17.524}, //10.9 + {-17.396,-17.403,-17.412,-17.420,-17.429,-17.437,-17.444, //11.0 + -17.451,-17.458,-17.464,-17.470,-17.476,-17.481,-17.487,-17.492}, //11.0 + {-17.344,-17.355,-17.366,-17.377,-17.387,-17.396,-17.405, //11.1 + -17.413,-17.420,-17.427,-17.434,-17.440,-17.446,-17.452,-17.458}, //11.1 + {-17.295,-17.307,-17.321,-17.333,-17.345,-17.355,-17.365, //11.2 + -17.373,-17.382,-17.389,-17.397,-17.404,-17.410,-17.417,-17.423}, //11.2 + {-17.249,-17.264,-17.278,-17.292,-17.304,-17.316,-17.326, //11.3 + -17.335,-17.344,-17.352,-17.360,-17.368,-17.375,-17.382,-17.389}, //11.3 + {-17.209,-17.225,-17.241,-17.255,-17.268,-17.280,-17.291, //11.4 + -17.301,-17.310,-17.319,-17.327,-17.335,-17.343,-17.350,-17.357}, //11.4 + {-17.177,-17.194,-17.210,-17.225,-17.239,-17.251,-17.262, //11.5 + -17.272,-17.282,-17.291,-17.300,-17.308,-17.316,-17.324,-17.331}, //11.5 + {-17.154,-17.172,-17.189,-17.204,-17.218,-17.230,-17.242, //11.6 + -17.252,-17.262,-17.272,-17.280,-17.289,-17.298,-17.306,-17.314}, //11.6 + {-17.144,-17.162,-17.179,-17.194,-17.208,-17.220,-17.232, //11.7 + -17.242,-17.253,-17.262,-17.271,-17.280,-17.289,-17.297,-17.306}, //11.7 + {-17.146,-17.164,-17.181,-17.196,-17.210,-17.222,-17.234, //11.8 + -17.245,-17.255,-17.265,-17.274,-17.283,-17.292,-17.301,-17.309}, //11.8 + {-17.163,-17.180,-17.197,-17.212,-17.225,-17.237,-17.249, //11.9 + -17.260,-17.270,-17.280,-17.289,-17.298,-17.307,-17.316,-17.325}, //11.9 + {-17.193,-17.211,-17.227,-17.241,-17.254,-17.266,-17.277, //12.0 + -17.288,-17.298,-17.308,-17.317,-17.327,-17.336,-17.345,-17.353}, //12.0 + {-17.239,-17.256,-17.271,-17.284,-17.297,-17.309,-17.320, //12.1 + -17.330,-17.340,-17.350,-17.359,-17.369,-17.378,-17.387,-17.395}, //12.1 + {-17.299,-17.315,-17.329,-17.342,-17.354,-17.365,-17.376, //12.2 + -17.386,-17.396,-17.405,-17.415,-17.424,-17.433,-17.442,-17.451}, //12.2 + {-17.373,-17.388,-17.402,-17.414,-17.425,-17.436,-17.446, //12.3 + -17.456,-17.466,-17.475,-17.484,-17.493,-17.502,-17.511,-17.520}, //12.3 + {-17.462,-17.476,-17.489,-17.500,-17.511,-17.521,-17.531, //12.4 + -17.541,-17.550,-17.559,-17.569,-17.578,-17.587,-17.595,-17.604}, //12.4 + {-17.567,-17.581,-17.592,-17.603,-17.613,-17.623,-17.632, //12.5 + -17.641,-17.651,-17.660,-17.669,-17.678,-17.686,-17.695,-17.704}, //12.5 + {-17.689,-17.701,-17.712,-17.722,-17.732,-17.741,-17.750, //12.6 + -17.759,-17.768,-17.777,-17.786,-17.795,-17.803,-17.812,-17.821}, //12.6 + {-17.829,-17.840,-17.851,-17.860,-17.869,-17.878,-17.887, //12.7 + -17.896,-17.904,-17.913,-17.922,-17.930,-17.939,-17.948,-17.956}, //12.7 + {-17.988,-18.000,-18.010,-18.019,-18.028,-18.036,-18.045, //12.8 + -18.053,-18.062,-18.070,-18.079,-18.087,-18.096,-18.104,-18.112}, //12.8 + {-18.171,-18.183,-18.192,-18.201,-18.210,-18.218,-18.227, //12.9 + -18.235,-18.243,-18.252,-18.260,-18.268,-18.277,-18.285,-18.293}, //12.9 + {-18.381,-18.393,-18.403,-18.413,-18.422,-18.430,-18.438, //13.0 + -18.447,-18.455,-18.463,-18.471,-18.479,-18.487,-18.495,-18.503}, //13.0 + {-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687, //13.1 + -18.695,-18.703,-18.711,-18.719,-18.726,-18.734,-18.742,-18.750}, //13.1 + {-18.912,-18.929,-18.943,-18.955,-18.966,-18.975,-18.984, //13.2 + -18.993,-19.001,-19.008,-19.016,-19.023,-19.031,-19.038,-19.045}, //13.2 + {-19.260,-19.283,-19.303,-19.320,-19.333,-19.345,-19.355, //13.3 + -19.364,-19.372,-19.380,-19.387,-19.394,-19.400,-19.407,-19.413}, //13.3 + {-19.704,-19.740,-19.771,-19.796,-19.816,-19.832,-19.845, //13.4 + -19.855,-19.863,-19.870,-19.876,-19.882,-19.887,-19.892,-19.897}, //13.4 + {-20.339,-20.386,-20.424,-20.454,-20.476,-20.492,-20.502, //13.5 + -20.509,-20.513,-20.516,-20.518,-20.520,-20.521,-20.523,-20.524}, //13.5 + {-21.052,-21.075,-21.093,-21.105,-21.114,-21.120,-21.123, //13.6 + -21.125,-21.126,-21.127,-21.128,-21.130,-21.131,-21.133,-21.135}, //13.6 + {-21.174,-21.203,-21.230,-21.255,-21.278,-21.299,-21.320, //13.7 + -21.339,-21.357,-21.375,-21.392,-21.408,-21.424,-21.439,-21.454}, //13.7 + {-21.285,-21.317,-21.346,-21.372,-21.395,-21.416,-21.435, //13.8 + -21.452,-21.468,-21.483,-21.497,-21.511,-21.524,-21.536,-21.548}, //13.8 + {-21.396,-21.429,-21.459,-21.486,-21.511,-21.532,-21.551, //13.9 + -21.569,-21.585,-21.600,-21.614,-21.627,-21.640,-21.652,-21.663}, //13.9 + {-21.516,-21.549,-21.580,-21.609,-21.635,-21.658,-21.678, //14.0 + -21.696,-21.713,-21.728,-21.742,-21.755,-21.767,-21.779,-21.790}, //14.0 + {-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804, //14.1 + -21.821,-21.837,-21.851,-21.864,-21.876,-21.887,-21.898,-21.908}, //14.1 + {-21.810,-21.831,-21.853,-21.874,-21.893,-21.910,-21.925, //14.2 + -21.938,-21.950,-21.961,-21.971,-21.980,-21.989,-21.998,-22.006}, //14.2 + {-22.009,-22.016,-22.026,-22.037,-22.048,-22.058,-22.066, //14.3 + -22.074,-22.081,-22.088,-22.094,-22.099,-22.105,-22.111,-22.117}, //14.3 + {-22.353,-22.317,-22.296,-22.284,-22.276,-22.270,-22.266, //14.4 + -22.262,-22.260,-22.258,-22.257,-22.257,-22.257,-22.258,-22.259}, //14.4 + {-22.705,-22.609,-22.552,-22.515,-22.488,-22.468,-22.451, //14.5 + 5-22.438,-22.427,-22.418,-22.410,-22.405,-22.400,-22.397,-22.395}, //14.5 + {-22.889,-22.791,-22.731,-22.690,-22.659,-22.634,-22.612, //14.6 + -22.594,-22.579,-22.566,-22.555,-22.546,-22.539,-22.533,-22.528}, //14.6 + {-23.211,-23.109,-23.041,-22.989,-22.945,-22.906,-22.872, //14.7 + -22.842,-22.816,-22.793,-22.774,-22.757,-22.743,-22.732,-22.722}, //14.7 + {-25.312,-24.669,-24.250,-23.959,-23.746,-23.587,-23.463, //14.8 + -23.366,-23.288,-23.225,-23.173,-23.131,-23.095,-23.066,-23.041}, //14.8 + {-25.394,-24.752,-24.333,-24.041,-23.829,-23.669,-23.546, //14.9 + -23.449,-23.371,-23.308,-23.256,-23.214,-23.178,-23.149,-23.124}, //14.9 + {-25.430,-24.787,-24.369,-24.077,-23.865,-23.705,-23.582, //15.0 + -23.484,-23.407,-23.344,-23.292,-23.249,-23.214,-23.185,-23.160}}; //15.0 + + double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; + int N, IT; + + WAVENO=FREQ/CLIGHTcm; + EVOLT=WAVENO/8065.479e0; + N=EVOLT*10.-20.; + if(N<=0 || N>=130) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1+2.; + for(IT=0; IT<15; IT++) + CROSSOHT[IT]=CROSSOH[N-1][IT]+(CROSSOH[N][IT]-CROSSOH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + OHop=pow10(CROSSOHT[IT]+(CROSSOHT[IT+1]-CROSSOHT[IT])*(T[J]-TN)/500.); + return OHop*PARTITION_FUNCTIONS[J][IXOH]; +} + +void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ +{ +/* + double *XNFPC, *XNFPMG, *XNFPAL, *XNFPSI, *XNFPFE; +*/ +// double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +// double C1OP_new(int), MG1OP_new(int); + int J; + +//printf("PATHLEN=%d\n",PATHLEN); + if(PATHLEN>0) + { + for(J=0; J=3.517915e15) X853=SEATON(3.517915e15,1.142e-17,2.0,4.29); + if(FREQ>=2.941534e15) X1020=SEATON(2.941534e15,4.410e-18,1.5,3.85); + if(FREQ>=2.653317e15) X1130=SEATON(2.653317e15,4.200e-18,1.5,4.34); + return X853*4.+X1020*C1020+X1130*C1130; +} + +double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + return (FREQ>=3.28805e15)? 9.*SEATON(3.28805e15,2.94e-18,1.,2.66):0; +} + +double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + double C1169, X1169, X824, XXX; + + C1169=6.*exp(-4.43/TKEV[J]); + X1169=0.; X824=0.; + + if(FREQ>=3.635492E15) X824=SEATON(3.635492E15,1.40E-19,4.,6.7); + if(FREQ>=2.564306E15) + { + XXX=(2.564306E15/FREQ); XXX=XXX*XXX*XXX; X1169=5.11E-19*XXX; + } + return X824*2.+X1169*C1169; +} + +double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + static double PEACH[14][6]= +/* 10000 12000 14000 16000 18000 20000 WAVE(A) */ + {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941},/* 500 */ + {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444},/* 600 */ + {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054},/* 759 */ + {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490},/* 760 */ + {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933},/* 1905 */ + {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246},/* 1906 */ + {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947},/* 1975 */ + {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709},/* 1976 */ + {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592},/* 3245 */ + {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082},/* 3246 */ + {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153},/* 3576 */ + {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581},/* 3577 */ + {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414},/* 3900 */ + {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}};/* 4200 */ + static double FREQSI[7]={4.9965417e15,3.9466738e15,1.5736321e15, + 1.5171539e15,9.2378947e14,8.3825004e14, + 7.6869872e14}; +/* 2P,2D,2P,2D,2P */ + static double FLOG[9]={36.32984,36.14752,35.91165,34.99216,34.95561, + 34.45941,34.36234,34.27572,34.20161}; + static double TLG[6]={9.21034,9.39266,9.54681,9.68034,9.79813,9.90349}; + double DT, D, D1, XWL1, XWL2; + int NT, N; + + NT=min(5,(int)floor(T[J]/2000.)-4); if(NT<1) NT=1; + DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); + for(N=0; N<7; N++) if(FREQ>FREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); +/* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN + The checks below should be against 1 and 13 and not 2 and 14 as N is smaller + by one compared to it FOTRAN counterpart */ + if(N>1) N=2*N-2; + if(N==13) N=12; + D1=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.-DT)+XWL2*DT)*6.; +} + +double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + double C1218, C1420, X1218, X1420, X1044, XXX; + + C1218=10.*exp(-1.697/TKEV[J]); + C1420=6.*exp(-3.142/TKEV[J]); + X1044=0.; X1218=0.; X1420=0.; + if(FREQ>=2.870454e15) + { + XXX=(2.870454e15/FREQ); XXX=XXX*XXX*XXX; X1044=1.08e-19*XXX; + } + if(FREQ>=2.460127e15) X1218=1.64e-17*sqrt(2.460127e15/FREQ); + if(FREQ>=2.110779e15) X1420=SEATON(2.110779e15,4.13e-18,3.,0.69); + return X1044+X1218*C1218+X1420*C1420; +} + +void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ +{ +// double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + int J; + + for(J=0; Jahot[J]/100.) ahot[J]+=XX/exp(A[L+5]/TKEV[J]); + } + } + for(J=0; J3) + { + species=(IDL_STRING *)arg[3]; + key=0; + if(n==5) + { + a4=(IDL_STRING *)arg[4]; + if(!strncmp(a4->s, "new", a4->slen)) key=1; + if(!strncmp(a4->s, "old", a4->slen)) key=2; + if(!strncmp(a4->s, "fraction", a4->slen)) key=3; + } + if(!strcmp(species->s, "C1")) + { + switch(key) + { + case 0: for(i=0; is, "Mg1")) + { + switch(key) + { + case 0: for(i=0; is, "Al1")) + { + switch(key) + { + case 0: for(i=0; is, "Si1")) + { + switch(key) + { + case 0: for(i=0; is, "Fe1")) + { + switch(key) + { + case 0: for(i=0; is, "CH")) + { + switch(key) + { + case 0: for(i=0; is, "NH")) + { + switch(key) + { + case 0: for(i=0; is, "OH")) + { + switch(key) + { + case 0: for(i=0; is); + return result; + } + } + else + { + for(i=0; i3) + { + species=(IDL_STRING *)arg[3]; + if(!strcmp(species->s, "N1")) + { + for(i=0; is, "O1")) + { + for(i=0; is, "Mg2")) + { + for(i=0; is, "Si2")) + { + for(i=0; is, "Ca2")) + { + for(i=0; is); + return result; + } + } + else + { + for(i=0; i=POTION[SPINDEX[LINE]]) + { + if(!OPEN) + { + file12=fopen("syntherr.log", "wt"); + if(file12!=NULL) OPEN=1; + if(OPEN) fprintf(file12,"Lines are numbered from 0\n"); + } + AUTOION[LINE]=1; + if(GAMQST[LINE]>0.0 && GAMVW[LINE]>0.0) + { + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); + } + else + { + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); + MARK[LINE]=2; + } + } + } + if(OPEN) fclose(file12); + +/* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, + JUST PUT IT IN HERE!!! */ + +} + +extern "C" char const * SME_DLL Ionization(int n, void *arg[]) +{ +/* + Interface routine between the C++ part of SME the FORTRAN 77 code + eosmag that solves the equation of molecular equilibrium. All it does + is to compile the list of species from the line list, pass them to + the eqcount subroutine in eosmag. eqcount counts the number of + different species N_SPLIST including the basic set defined in eosmag. + ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and + SPINDEX[NLINES] +*/ + + int LINE; + char *species_list; + int i, NITER, nelem, eos_mode, pf_mode, j; + int use_electron_density_from_EOS, use_particle_density_from_EOS, + use_gas_density_from_EOS; + short switches; + char *c, tmpname[13]; + float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, + Pgas,Pelec, max_Ne_err; + int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; + + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagABUND) {strncpy(result, "Abundances not set", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list set yet", 511); return result;} + if(SPLIST!=NULL) FREE(SPLIST); + + species_list=NULL; +// species_list=(char *)calloc(NLINES, 8); + CALLOC(species_list, NLINES*8, char); + if(species_list==NULL) + { + strncpy(result, "No enough space in EOS_count_species", 511); return result; + } + +/* The only allowed argument in call to Ionization contains switches + indicating that electron and/or particle density + must be substituted with number densities computed by EOS*/ + if(n>0) + { + switches=*(short *)arg[0]; + use_particle_density_from_EOS=(switches&0x01); + use_electron_density_from_EOS=(switches&0x02); + use_gas_density_from_EOS =(switches&0x04); + dump01 =(switches&0x08); + dump02 =(switches&0x10); + return_pfs =(switches&0x20); +// return1 =(switches&0x20); +// return2 =(switches&0x40); +// return3 =(switches&0x80); + } + else + { + use_particle_density_from_EOS=0; + use_electron_density_from_EOS=0; + use_gas_density_from_EOS =0; + dump01 =0; + dump02 =0; + return_pfs =0; +// return1 =0; +// return2 =0; +// return3 =0; + } + + for(LINE=0; LINEmax_Ne_err) + { + i_max_Ne_err=i; + max_Ne_err=fabs(XNE[i]-XNE_estim)/XNE[i]; + } +// if(i==NRHOX-19 && return1) +// { +// strncpy(result, "Ionization: debug return1", 511); +// return result; +// } +// if(i==NRHOX-18 && return2) +// { +// strncpy(result, "Ionization: debug return2", 511); +// return result; +// } +// if(i==NRHOX-17 && return3) +// { +// strncpy(result, "Ionization: debug return3", 511); +// return result; +// } + H1FRACT[i] =FRACT[i][IXH1 ]*PARTITION_FUNCTIONS[i][IXH1 ]; + HE1FRACT[i] =FRACT[i][IXHE1]*PARTITION_FUNCTIONS[i][IXHE1]; + H2molFRACT[i]=FRACT[i][IXH2mol]*PARTITION_FUNCTIONS[i][IXH2mol]; +// eqstat_(pf_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// printf("T, Hpf= %12g %12g\n", TEMP, PARTITION_FUNCTIONS[i][0]); +// eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// TEMP=T[i]; XNELEC=XNE[i]; XNATOM=XNA[i]; +// eqstat_(pf_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// eqstat_(eos_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); + XNE_eos[i]=XNE_estim; + XNA_eos[i]=XNA_estim; + RHO_eos[i]=RHO_estim; + +//if(dump01) printf("%d %g %g %g %g %g %d %d\n",i,TEMP,XNA[i],H1FRACT[i],HE1FRACT[i], +// FRACT[i][3],IXH1,IXHE1); +// printf("%d %g %g %g %g %s\n",i,TEMP,ABUND[26],POTION[SPINDEX[10]-1], +// FRACT[i][SPINDEX[0]-1],Terminator(SPLIST+8*(SPINDEX[0]-1),8)); +//if(dump01) printf("%d %g %g %g %g %g %g %g %g %d\n",i,TEMP,XNA[i],XNE[i],RHO[i], +// XNE_estim,XNA_estim,RHO_estim,FRACT[i][SPINDEX[1]-1],NITER); + +if(dump02) +{ +// printf("%d %d %s %f %f\n",i,38,Terminator(SPLIST+8*38,8), +// PARTITION_FUNCTIONS[i][38], // Mg +// log10(FRACT[i][38]/RHO[i])); +// printf("%d %d %s %f %f\n",i,39,Terminator(SPLIST+8*39,8), +// PARTITION_FUNCTIONS[i][39], // Mg+ +// log10(FRACT[i][39]/RHO[i])); +// printf("%d %d %s %f %f\n",i,51,Terminator(SPLIST+8*51,8), +// PARTITION_FUNCTIONS[i][51], // S +// FRACT[i][51]); + printf("%f %d %d %s %f %f\n",TEMP,i,79,Terminator(SPLIST+8*79,8), + PARTITION_FUNCTIONS[i][79], // Fe + log10(FRACT[i][79]*PARTITION_FUNCTIONS[i][79]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,80,Terminator(SPLIST+8*80,8), + PARTITION_FUNCTIONS[i][80], // Fe+ + log10(FRACT[i][80]*PARTITION_FUNCTIONS[i][80]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,145,Terminator(SPLIST+8*145,8), + PARTITION_FUNCTIONS[i][145],// CN + log10(FRACT[i][145]*PARTITION_FUNCTIONS[i][145]/RHO[i])); +} + +if(dump01 && i==NRHOX-1) +{ + printf("Atmospheric layer #%d out of %d (%g %g %g)\n",i,NRHOX-1,T[i],XNE[i],XNA[i]); + printf("N_SPLIST=%d, RHO[i]=%g\n", N_SPLIST, RHO[i]); + for(j=0;j0.5) + { + snprintf(result, 511, + "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", + round(max_Ne_err*100),i_max_Ne_err+1); + return result; + } + + return &OK_response; +} + +extern "C" char const * SME_DLL GetFraction(int n, void *arg[]) +{ + short i, l, mode; + IDL_STRING *a0; + char sp[9]; + int j; + double *a; + + if(!flagMODEL) + { + strncpy(result, "No model atmosphere has been set", 511); + return result; + } + + mode=*(short *)arg[1]; /* Return mode=0 - number densities + =1 - partition functions + other - number densities/pf */ + if(!flagIONIZ && mode != 1) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + a0=(IDL_STRING *)arg[0]; /* Pointer to the name of species */ + + if(!strncmp("e-", a0->s, a0->slen)) mode=10; /* Ignore PF when dealing + with electrons */ + l=*(short *)arg[2]; /* Array length */ + a=(double *)arg[3]; /* Array */ + + for(i=0; is, a0->slen)) + { + switch(mode) + { + case 0: for(j=0; js, a0->slen)); + return result; +} + +extern "C" char const * SME_DLL GetDensity(int n, void *arg[]) +{ + short l; + char sp[9]; + int j; + double *a; + + if(!flagMODEL) + { + strncpy(result, "No model atmosphere has been set", 511); + return result; + } + + if(!flagIONIZ) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + l=*(short *)arg[0]; /* Array length */ + a=(double *)arg[1]; /* Array */ + for(j=0; j10) /* New SME software capable of using predefined wavelength grid */ + { + NMU= *(short *)arg[0]; /* Number of limb points */ + MU= (double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED= (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE= *(int *)arg[4]; /* Length of the arrays for synthesis */ + NWL= *(int *)arg[5]; /* Length of predefined wavelength vector */ + WL= (double *)arg[6]; /* Array for wavelengths */ + TABLE= (double *)arg[7]; /* Array for synthetic spectrum */ + EPS1= *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ + EPS2= *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ + keep_lineop=*(short *)arg[10]; /* For several spectral segments there is no + point recomputing line opacities. This flag + tells when recalculations are needed */ + if(PATHLEN==0 && n>12) + { + PATHLEN=(*(IDL_STRING *)arg[12]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[12]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ + } + } + else /* Old SME software */ + { + NMU=*(short *)arg[0]; /* Number of limb points */ + MU=(double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED=(double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE=*(long *)arg[4]; /* Length of the arrays for synthesis */ + WL=(double *)arg[5]; /* Array for wavelengths */ + TABLE=(double *)arg[6]; /* Array for synthetic spectrum */ + EPS1=*(double *)arg[7]; /* Accuracy of the radiative transfer integration */ + EPS2=*(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ + change_byte_order=0; + } + + if(NMU>MUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if(n>11) /* Check of continuum is needed at every wavelength */ + { /* If this flag is true FCBLUE must be an arrays of */ + /* the size NWSIZE. On exit FCRED keeps its meaning */ + long_continuum=*(short *)arg[11]; + } + else long_continuum=0; + + if(!keep_lineop) + { +/* Allocate temporary arrays */ + +// YABUND=(double *)calloc(NLINES, sizeof(double)); +// XMASS =(double *)calloc(NLINES, sizeof(double)); +// EXCUP =(double *)calloc(NLINES, sizeof(double)); +// ENU4 =(double *)calloc(NLINES, sizeof(double)); +// ENL4 =(double *)calloc(NLINES, sizeof(double)); + + CALLOC(YABUND,NLINES, double); + CALLOC(XMASS, NLINES, double); + CALLOC(EXCUP, NLINES, double); + CALLOC(ENU4, NLINES, double); + CALLOC(ENL4, NLINES, double); +//for(im=NRHOX-2; imEPS1); + Wlim_left [line]=max(WW-delta_lambda,0.); + Wlim_right[line]=min(WW+delta_lambda,2000000.); + } + } +// for(line=0; lineRADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im 81) + { + strncpy(result, "SME library is limited to maximum 81 mu angles", 511); + return result; + } + MU =(double *)arg[1]; /* Array of limb points */ + NWSIZE =*(int *)arg[2]; /* Length of the arrays for synthesis */ + TABLE =(float *)arg[3]; /* Array for synthetic spectrum */ + EPS1 =*(double *)arg[4];/* Accuracy of the radiative transfer integration */ + if(NWSIZE0 && NWL<=NWSIZE) + { + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) + { +// Next pair of wavelength points associated with the next line + IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=(WW+WL[IWL-1])*0.5; // Intermediate wavelength step + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]=NWSIZE-1) return 1; + WL[IWL]=WW; // Put a point in the line center + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + for(IMU=0;IMU=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) + { + WL[i]=WL[i-1]; + for(IMU=0; IMU=line_last; line--) + { + if(Wlim_left[line]WL[IWL] && MARK[line]==0) + { + line_first=line; break; + } + } + IWL+=2; /* Advance to the next point */ + } + else + { +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for(line=0; line<=line_first; line++) + { + if(Wlim_right[line]>WL[IWL-1] && MARK[line]==0) + { + line_first=line; break; + } + } + for(line=line_last; line>=line_first; line--) + { + if(Wlim_left[line]0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + if(!long_continuum) + { + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + } + + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_firstWL[IWL] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) + { + IWL++; + if(IWL>NWSIZE-1) return 1; +// Add one point between the previous point and the next line center + WL[IWL]=(WW+WL[IWL-1])*0.5; // Half-way between the next line center and the previous wavelength point + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]NWSIZE-1) return 1; + WL[IWL]=WW; // Smack in the next line center + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + TBINTG(NMU, rhox, opacity_tot, source, TABLE+IWL*NMU); + debug_print=1; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + debug_print=0; + if(long_continuum) + { + for(IMU=0; IMU=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) + { + WL[i]=WL[i-1]; + for(IMU=0; IMU=line_last; line--) + { + if(Wlim_left[line]WL[IWL]) + { + line_first=line; break; + } + } + +// printf("Moving right. New wavelength is % g, First:%d Last:%d\n",WL[IWL+2],line_first,line_last); + IWL+=2; /* Advance to the next point */ + } + else + { +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for(line=0; line<=line_first; line++) + { + if(Wlim_right[line]>WL[IWL-1]) + { + line_first=line; break; + } + } + for(line=line_last; line>=line_first; line--) + { + if(Wlim_left[line]0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point + OPC_C=(MOTYPE==0)?COPWL[IM-1]/COPSTD[IM-1]:COPWL[IM-1]; +/* +!::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: +! New version based on monotoneous quadratic Bezier splines +! +! If we define for points A and B along a ray: +! u = (tau - tau_a)/(tau_b - tau_a) +! then any function can be fit with a Bezier spline as +! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) +! where C is the local control parameter. +! +! We solve RT using short characteristics method in order to get the intensity +! propagating through point IM in the direction IM+1->IM->IM+1: +! I_b = eps * I_a + b +! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab +! eps = exp(-delta) +! delta = tau_b - tau_a +! delta' = tau_c - tau_b +! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) +! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) +! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) +! S_a - source function in the upwind point A +! S_b - source function in the central point B +! Cont_ab - local control parameter +! +! Control parameter for interval [x_a, x_b] can be computed in two ways +! C' = f(x_a) + delta/2*S'_a +! and +! C" = f(x_b) - delta/2*S'_b +! +! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 +! For the first step: Cont_ab = C" +! For the last step: Cont_ab = C' +! +! If D(b-1/2)*D(b+1/2) > 0 then +! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) +! Else +! S'_b = 0 +! +! D(b-1/2) = (S_b - S_a) / delta +! D(b+1/2) = (S_c - S_b) / delta' +! lambda = [1 + delta'/(delta + delta')]/3 +! +! A few additional notations: +! U_0 = 1 - eps +! U_1 = 2/delta +! U_2 = 2/delta^2 = U_1/delta +! U_3 = U_0 * U_1 +! U_4 = U_3 / delta +! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 +! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 +! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 +! +! Special care must be take when delta is small. +! In this case (using x instead of delta to make formulas shorter) +! +! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 +! U_1 = 2/x +! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 +! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 +! and +! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 +! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 +! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 +! +! Note that we kept the 3rd order in x throughout the whole expansion. +! +! In order to compute delta and delta' we approximate the opacity between +! points [A,B] and [B,C] with Bezier spline as explained above and integrate +! the optical path analytically. Note that the control parameters are different +! for [A,B] and [B,C]: +! delta = L_ab/3*(k_a + k_b + C_ab) +! delta' = L_bc/3*(k_b + k_c + C_bc) +! +! C_ab = k_b - d_ab/2*S'_b +! C_bc = k_b + d_bc/2*S'_b +! +! Now to the the actual computing. delta and delta' first (assuming equispaced +! geometrical grid lambda is 1/2): +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; + STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + +/* Continuum intensity at the surface */ + + return INTENSITY*FLUX_SCALE; +} + +void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, IMU; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + *RESULT=INTENSITY*FLUX_SCALE; +} + +void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((rhox[NRHOX-1]-rhox[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the bottom + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(rhox[IM+1]-rhox[IM ]); + STEP_BC=(rhox[IM ]-rhox[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + *RESULT=INTENSITY*FLUX_SCALE; +} + +void TBINTG(int Nmu, double rhox[], double opacity[], double source[], + double RESULT[]) +{ +/* + RT solver for plane parallel geometry + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + Feb 14, 2011 Move the mu loop inside TBINTG to speed up things +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; + double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; + int IM, imu; + +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + for(imu=0;imu0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +// if(debug_print && imu == 0) +// { +// printf("%12.8e %12.8e\n",COPSTD[IM+1],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; +// if(debug_print && imu == 0) +// { +// printf("%3d %12.8e %12.8e %12.8e\n", +// IM,rhox[IM],OPC_B,SRC_B; +// printf("%12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// EPS,INTENSITY[imu],B,SRC_B,SRC_A,CNTR_AB,EPS*INTENSITY[imu]+B); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } + INTENSITY[imu]=EPS*INTENSITY[imu]+B; + } + } + for(imu=0;imuMUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if(MOTYPE==3) /* If things get spherical initialize a 2D array of MUs and do the RT */ + { + double sintheta, deltaR, meanR, meanZ, path; + int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; +/* + The main idea here is that we simply scale up delta m (or delta tau) by the ratio of + geometrical path along the ray and along the radius. Rays are characterized by the impact + parameter P that is derived from Mu at the outer surface. Z distance along the ray is + measured from the plane perpendicular to the line-of-sight and crossing the stellar center. + The main relation is: Z^2 = R^2 - P^2. + Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 + dZ/dR = ------- = ------------- * ------- = -------. + R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 + The corresponding change in dm is then: + dZ Rmean + dm_sph = dm_rad * -- = dm_rad * ----- + dR Zmean +*/ + for(imu=0;imuRADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im0 && NWL<=NWSIZE) + { + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[imu*NRHOX+JM]*=EPS; + RESULT[imu*NRHOX+IM]=B*FLUX_SCALE; + + } + } +} + +void Contrib_Intens_SPH(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, JM; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + RESULT[NRHOX-1]=INTENSITY*FLUX_SCALE; + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[JM]*=EPS; + RESULT[IM]=B*FLUX_SCALE; + } +} + +void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) +{ +/* + Quadratic DELO with Bezier spline RT solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + double CONWL5, HNUK, MU, XK[MOSIZE]; + int IM, IMU; + +/* Useful things for the Planck function */ + + CONWL5=exp(50.7649141-5.*log(WLCENT[LINE])); + HNUK=1.43868e8/WLCENT[LINE]; + +// if(LINE==42177) OPMTRX1(LINE,XK,1); else OPMTRX1(LINE,XK,0); + OPMTRX1(LINE,XK); + +// if(LINE==42177) for(IM=0; IM0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point + OPC_C=XK[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; + STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + RESULT[IMU]=INTENSITY*FLUX_SCALE; + } +} + +#undef FLUX_SCALE + +extern "C" char const * SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ +{ + int MOTYPE_orig; + short i, j, nrhox; + double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; + + if(n<3) {strncpy(result, "Not enough arguments", 511); return result;} + WAVE=*(double *)arg[0]; /* Wavelength */ + i=*(short *)arg[1]; /* Length of IDL opacity array */ + nrhox=min(NRHOX, i); + a1=(double *)arg[2]; /* Line opacity */ + a2=(double *)arg[3]; /* Continuum opacity including scatter */ + a3=(double *)arg[4]; /* Scatter */ + a4=(double *)arg[5]; /* Total source function */ + a5=(double *)arg[6]; /* Continuum source function */ + MOTYPE_orig=MOTYPE; /* Save MOTYPE */ + MOTYPE=-1; /* Set MOTYPE to return only line opacity */ + +/* Allocate temporary arrays */ + + CALLOC(XK, NRHOX, double); + CALLOC(XC, NRHOX, double); + CALLOC(SRC, NRHOX, double); + CALLOC(SRC_CONT, NRHOX, double); + + AutoIonization(); + OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES-1); + + for(i=0; i0.0)?GAMRAD[LINE]:0.222e16/(WLC*WLC); +// if(!strncmp(spname+8*LINE, "CN ", 3)) GAMRAD[LINE]=6.3932e4; + +/* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; + Stark damping for those will be computed in subroutine GAMHE */ + + IDHEL[LINE]=-1; + if(!strncmp(spname+8*LINE, "He ", 3) && !MARK[LINE]) + { + switch((int)floor(WLC)) + { + case 3819: IDHEL[LINE]= 0; break; + case 3867: IDHEL[LINE]= 1; break; + case 3871: IDHEL[LINE]= 2; break; + case 3888: IDHEL[LINE]= 3; break; + case 3926: IDHEL[LINE]= 4; break; + case 3964: IDHEL[LINE]= 5; break; + case 4009: IDHEL[LINE]= 6; break; + case 4120: + case 4121: IDHEL[LINE]= 7; break; + case 4143: IDHEL[LINE]= 8; break; + case 4168: + case 4169: IDHEL[LINE]= 9; break; + case 4437: IDHEL[LINE]=10; break; + case 4471: IDHEL[LINE]=11; break; + case 4713: IDHEL[LINE]=12; break; + case 4921: + case 4922: IDHEL[LINE]=13; break; + case 5015: + case 5016: IDHEL[LINE]=14; break; + case 5047: IDHEL[LINE]=15; break; + case 5875: IDHEL[LINE]=16; break; + case 6678: IDHEL[LINE]=17; break; + case 4026: IDHEL[LINE]=18; break; + case 4387: + case 4388: IDHEL[LINE]=19; break; + default: break; + } + } + +/* Doppler broadening: DOPL is in fact delta_lambda/lambda + DLDOPL is delta_lambda in Angstroems + DNDOPL is delta_nu in Hz. */ + + DOPL=sqrt(TEMPER*XMASS[LINE]+VTURB2); + DLDOPL=WAVE*DOPL; + VVOIGT[ITAU][LINE]=1./DLDOPL; + DNDOPL=DOPL/WAVE; + + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line + { +// int NBLO, NBUP; + double HNORM; + +// NBLO=(int)(GAMQST[LINE]+0.1); +// NBUP=(int)(GAMVW[LINE] +0.1); + +// HNORM=SQRTPI*EFRACT*CLIGHT*YABUND[LINE]*XSTIM/XXRHO; + HNORM=SQRTPI*EFRACT*YABUND[LINE]*XSTIM/XXRHO; + VVOIGT[ITAU][LINE]=DOPL; + LINEOP[ITAU][LINE]=HNORM; + ALMAX[LINE]=1.e6; +// printf("%2d %11.5e %11.5e %11.5e %11.5e\n", +// ITAU,SQRTPI*EFRACT,YABUND[LINE],XSTIM,XXRHO); + } + else // Non-hydrogen line + { + +/* Qudratic Stark effect (if the constant is available, compute according + to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich + tables are used. */ + + if(IDHEL[LINE]<0) /* If not Helium */ + { + if(GAMQST[LINE]>0.0 || AUTOION[LINE]) GQST=GAMQST[LINE]*TEMP6; + else + { + GQST=(ion-1)?5.42e-7*ENU4[LINE]*XNELEC/((ion+1)*(ion+1)): + 2.26e-7*ENU4[LINE]*XNELEC; + } + } + else /* Compute Stark broadenning for Helium separately */ + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); + } + +/* Van der Waals damping parameter */ + if(ANSTEE[LINE]) + { +/* + This van der Waals part is written by Paul Barklem + Compute the broadening by hydrogen from cross-section data which is in m^2 + Unpack the temperature dependent van der Waals parameters: + integer part is SIGMA and decimal part is ALPHA. +*/ + SIGMA=((int)GAMVW[LINE])*A0*A0; + ALPHA=GAMVW[LINE]-(int)GAMVW[LINE]; +// printf("%d %d %g %g\n",LINE,ANSTEE[LINE],SIGMA,ALPHA); + +// Compute the Gamma function of X, this function is valid over the range 10.0) || AUTOION[LINE]) + { // Input was log line width per unit density (rad/s cm^3) + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// if(!strncmp(spname+8*LINE, "Na ", 3)) +// { +// printf("GVW=%g,H2molFRC=%g,TEMP3=%g,H1FRC=%g %d\n",GVW,H2molFRC,TEMP3,H1FRC,flagH2broad); +// exit(0); +// } + } + else + { // Input was zero and so we use Unsold theory +// CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); +// VH=1.28466e4*sqrt(TEMPER); +// GVWPRT=17.*pow(VH, 0.6)*H1FRC; +// GVW=GVWPRT*pow(CW, 0.4)*VW_scale; + CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); + GAMVW[LINE]=78654.213*pow(CW, 0.4); + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// GVW=78654.213*pow(CW, 0.4); +// GVW=GVW*TEMP3*VW_scale; + } + +/* Total broadening and VOIGT function parameters */ + +// if(LINE==272) printf("%4d %8g %15.6e %15.6e %15.6e %15.6e\n",ITAU,TEMPER,GAMRAD[LINE],GQST,GAMQST[LINE],TEMP6); + GAMTOT=GAMRAD[LINE]+GQST+GVW; + AVOIGT[ITAU][LINE]=GAMTOT/(DNDOPL*C4PI); +//printf("%8.1f %10.4f %15.7e %15.7e %15.7e\n",TEMPER,WLCENT[LINE], +// TEMP3,H1FRC,HE1FRC); + A=AVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption without the VOIGT function */ + + LINEOP[ITAU][LINE]=EFRACT*YABUND[LINE]*XSTIM/(XXRHO*DNDOPL); + if(LINEOP[ITAU][LINE]*VOIGT/OPCON>ALMAX[LINE]) + ALMAX[LINE]=LINEOP[ITAU][LINE]*VOIGT/OPCON; +/* + + if(LINE==42177) + { + printf("%4d %s %d %10.5f %10.5e %10.5e %10.5e %10.5e %10.5e %10.5e\n" + ,ITAU+1,Terminator(spname+8*LINE,4),LINE + ,TEMPER,GAMRAD[LINE],GQST,GVW,GAMTOT + ,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); + } + +*/ + + } + } + } +} + +void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, + double *source_cont, int LINE_START, int LINE_FINISH) +{ +/* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM + WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) + m*c + + where the line profile f(wl) is assumed to be nomalized so that: + + \integ f(wl-wl0) d wl = 1 + + This is true for Voigt, Hydrogen and (I hope) Fano profiles. + 1 + E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) + sqrt(pi)*del_nu_Dopp + where del_Dopp = DNDOPL is in Hz, + + where H(a,v) is the Voigt function with normalization: + \integ H(a,v) d v = sqrt(pi) + + Two Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function +*/ + + double HNUXXX, DDWL; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + double opcon[MOSIZE]; + short ion, ITAU; + int i_cont; + int LINE; + +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + + CONWL5=exp(50.7649141-5.*log(WAVE)); + HNUK=1.43868e8/WAVE; + for(LINE=LINE_START; LINE<=LINE_FINISH; LINE++) ALMAX[LINE]=0.; + + CONTOP(WAVE, opcon); + for(ITAU=0; ITAU=Wlim_right[LINE]) continue; + if(AUTOION[LINE] && (GAMVW[LINE]<=0.0 || GAMQST[LINE]<=0.0)) continue; + WLC=WLCENT[LINE]; + + if(initNLTE) // NLTE correction + { + XNLTE=BNLTE_low[LINE][ITAU]/(EHNUKT-1. )* + (EHNUKT-BNLTE_upp[LINE][ITAU]/BNLTE_low[LINE][ITAU]); + SRC_line=CONWL5/ // NLTE source function for line + (BNLTE_low[LINE][ITAU]/BNLTE_upp[LINE][ITAU]*EHNUKT-1.); + } + + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; double HNORM; + float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; + double wave, wlcent; + + NBLO=(int)(GAMQST[LINE]+0.1); + NBUP=(int)(GAMVW[LINE] +0.1); + + temper=TEMPER; + xnelec=XNE[ITAU]; + h1frc =H1FRACT[ITAU]; + he1frc=HE1FRACT[ITAU]; + wave =WAVE; + wlcent=WLCENT[LINE]; + dopl =VVOIGT[ITAU][LINE]; + hlinprof_(wave,wlcent,temper,xnelec,NBLO,NBUP, + h1frc,he1frc,dopl,aline1,PATH,&PATHLEN,&change_byte_order); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); +// aline1=hlinop_(wave,NBLO,NBUP,wlcent,temper,xnelec, +// h1frc,he1frc,dopl)*CLIGHTcm; +//if(wave==wlcent) printf("Computing H line: %d %d %d %d %g\n",ITAU,LINE,NBLO,NBUP,aline1); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); + ALINE1=aline1*LINEOP[ITAU][LINE]*wave*wave; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; + } +// if(fabs(wave-wlcent) < 0.01) +// { +// printf("Hline: %2d %12.5f %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e\n", +// ITAU,wave,aline1,aline2,xnelec, +// h1frc,he1frc,dopl,ALINE1); +// } + ALMAX[LINE]=ALINE1/OPCON; + } + else // Non-hydrogen line + { + double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; + + if(IDHEL[LINE]>0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + WLC=WLC+SHFT; + } + + A=AVOIGT[ITAU][LINE]; + V=(WAVE-WLC)*VVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + TR= A; + TI=-V; + UR=A*A-V*V; + UI=-2*A*V; + SAV=fabs(V)+A; + if(SAV>=15.) + { + UR=UR+0.5; + XX=max(A*A,V*V); + TR=TR/XX; + TI=TI/XX; + UR=UR/XX; + UI=UI/XX; + VOIGT=0.5641896*(TR*UR+TI*UI)/(UR*UR+UI*UI); + } + else if(SAV>=5.5) + { + X1=UR*0.5641896+1.410474; + Y1=UI*0.5641896; + XX=X1*TR-Y1*TI; + YY=X1*TI+Y1*TR; + X1=UR+3.; + Y1=UI; + UU=X1*UR-Y1*UI+0.75; + VV=X1*UI+Y1*UR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + else if(A>=0.195*fabs(V)-0.176) + { + X1=3.778987+TR*0.5642236; + Y1= TI*0.5642236; + X2=X1*TR-Y1*TI+11.96482; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+20.20933; + Y1=X2*TI+Y2*TR; + XX=X1*TR-Y1*TI+16.4955; + YY=X1*TI+Y1*TR; + X1=TR+6.699398; + Y1=TI; + X2=X1*TR-Y1*TI+21.69274; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+39.27121; + Y1=X2*TI+Y2*TR; + X2=X1*TR-Y1*TI+38.82363; + Y2=X1*TI+Y1*TR; + UU=X2*TR-Y2*TI+16.4955; + VV=X2*TI+Y2*TR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + else + { + X1=1.320522 -UR*0.56419; + Y1= -UI*0.56419; + X2=35.76683 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=219.0313 -(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=1540.787 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=3321.9905-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=36183.31 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + XX=X2*TR-Y2*TI; + YY=X2*TI+Y2*TR; + X1=1.841439-UR; + Y1= -UI; + X2=61.57037-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=364.2191-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=2186.181-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=9022.228-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=24322.84-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + UU=32066.6 -(X2*UR-Y2*UI); + VV= -(X2*UI+Y2*UR); + VOIGT=exp(UR)*cos(UI)-(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + +/* Line absorption with the VOIGT function */ + + ALINE1=VOIGT*LINEOP[ITAU][LINE]; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; + } + if(ALINE1/OPCON>ALMAX[LINE]) ALMAX[LINE]=ALINE1/OPCON; + } + ALINE+=ALINE1; +// if(abs(V)<1.e-4) +// if(LINE==1&&fabs(V)<1.e-4) +// if(fabs(V)<1.e-4&&LINE>=54) +// { +// printf("%d %d %10.8g %10.8g %10.8g %10.8g %10.8g %10.8g\n" +// ,ITAU,NRHOX,WAVE,A,VVOIGT[LINE][ITAU],ALINE1/VOIGT,ALINE1,ALINE); +// } + } + +/* Compute total opacity */ + + if(MOTYPE>0) // RHOX model + { + XK[ITAU]=ALINE+OPCON; + XC[ITAU]=OPCON; +// printf("%d %d %g %g\n",ONE_LINE,ITAU, ALINE, OPCON); + } + else if(MOTYPE== 0) // TAU model + { + XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; + XC[ITAU]=OPCON/COPSTD[ITAU]; + } + else if(MOTYPE==-1) + { + XK[ITAU]=ALINE; + XC[ITAU]=OPCON; + } + if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); + } +// getrusage(0, &r_usage); +// t_op+=r_usage.ru_utime.tv_sec-t1; +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +//void OPMTRX1(int LINE, double *XK, int PRINT) +void OPMTRX1(int LINE, double *XK) +{ +/* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL + WAVELENGTH OF LINE "LINE". + + For comments and constants description see OPMTRX above. + + Author: N.Piskunov + + C++ Version: January 15, 1999 + LAST UPDATE: See OPMTRX above +*/ + +#define Z 0.026540045e0 +#define PI4 4.*PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + + double A, UAV, W4, V4, + XNELEC, XNATOM, ALINE, VOIGT, + TEMPER, DOPL; + short ITAU; + + for(ITAU=0; ITAU=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption with the VOIGT function */ + + ALINE=VOIGT*LINEOP[ITAU][LINE]; +// if(PRINT) printf("LINE=%d, ITAU=%d, VVOIGT=%g, AVOIGT=%g, LINEOP[ITAU][LINE]=%g\n", +// LINE,ITAU,VOIGT,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); + } + } + +/* Compute total opacity */ + + if(MOTYPE>0) XK[ITAU]=ALINE; + else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; + else if(MOTYPE==-1) XK[ITAU]=ALINE; + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void GAMHE(short IND, double temp, double ANE, double ANP, + double &GAM, double &SHIFT) +{ +/* NEUTRAL HELIUM STARK BROADENING PARAMETERS + AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 + OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) +*/ + static double W[20][5]= +/* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ + {{ 5.990, 6.650, 6.610, 6.210, 3819.60}, + { 2.950, 3.130, 3.230, 3.300, 3867.50}, + {109.000, 94.400, 79.500, 65.700, 3871.79}, + { 0.142, 0.166, 0.182, 0.190, 3888.65}, + { 70.700, 60.700, 50.900, 41.900, 3926.53}, + { 1.540, 1.480, 1.400, 1.290, 3964.73}, + { 41.600, 50.500, 57.400, 65.800, 4009.27}, + { 1.320, 1.350, 1.380, 1.460, 4120.80}, + { 7.830, 8.750, 8.690, 8.040, 4143.76}, + { 5.830, 6.370, 6.820, 6.990, 4168.97}, + { 2.280, 2.320, 2.360, 2.430, 4437.55}, + { 2.470, 2.200, 1.910, 1.650, 4471.50}, + { 0.588, 0.620, 0.641, 0.659, 4713.20}, + { 2.600, 2.480, 2.240, 1.960, 4921.93}, + { 0.627, 0.597, 0.568, 0.532, 5015.68}, + { 1.050, 1.090, 1.110, 1.140, 5047.74}, + { 0.277, 0.298, 0.296, 0.293, 5875.70}, + { 0.714, 0.666, 0.602, 0.538, 6678.15}, + { 3.490, 3.630, 3.470, 3.190, 4026.20}, + { 4.970, 5.100, 4.810, 4.310, 4387.93}}; + static double V[20][4]= +/* PROTONS T= 5000 10000 20000 40000 */ + {{1.520, 4.540, 9.140, 10.200}, + {0.607, 0.710, 0.802, 0.901}, + {0.000, 0.000, 0.000, 0.000}, + {0.0396, 0.0434, 0.0476, 0.0526}, + {0.000, 0.000, 0.000, 0.000}, + {0.507, 0.585, 0.665, 0.762}, + {0.930, 1.710, 13.600, 27.200}, + {0.288, 0.325, 0.365, 0.410}, + {1.330, 6.800, 12.900, 14.300}, + {1.100, 1.370, 1.560, 1.760}, + {0.516, 0.579, 0.650, 0.730}, + {1.520, 1.730, 1.830, 1.630}, + {0.128, 0.143, 0.161, 0.181}, + {2.040, 2.740, 2.950, 2.740}, + {0.187, 0.210, 0.237, 0.270}, + {0.231, 0.260, 0.291, 0.327}, + {0.0591, 0.0650, 0.0719, 0.0799}, + {0.231, 0.260, 0.295, 0.339}, + {2.180, 3.760, 4.790, 4.560}, + {1.860, 5.320, 7.070, 7.150}}; + static double SHIFTE[20][4]= +/* Shifts due to electrons */ + {{-0.698, -0.558, -0.354, -0.216}, + { 1.800, 1.930, 1.810, 1.670}, + { 8.510, 5.340, 2.560, 1.560}, + { 0.075, 0.061, 0.049, 0.035}, + { 7.130, 4.270, 1.960, 0.560}, + {-0.459, -0.345, -0.249, -0.179}, + {10.400, 20.700, 29.700, 38.000}, + { 0.890, 0.931, 0.851, 0.677}, + { 0.924, 0.856, 0.775, 0.656}, + { 3.120, 3.430, 3.490, 3.500}, + { 1.690, 1.600, 1.270, 0.906}, + { 0.062, -0.064, -0.015, -0.006}, + { 0.409, 0.456, 0.439, 0.349}, + { 0.436, 0.368, 0.298, 0.221}, + {-0.236, -0.179, -0.132, -0.095}, + { 0.730, 0.745, 0.668, 0.528}, + {-0.073, -0.040, -0.012, -0.005}, + { 0.249, 0.222, 0.180, 0.144}, + {-0.425, -0.315, -0.209, -0.136}, + { 0.665, 0.558, 0.450, 0.336}}; + static double SHIFTP[20][4]= +/* Shifts due to protons */ + {{ 0.000, 0.055, 1.790, 6.100}, + { 0.243, 0.422, 0.579, 0.725}, + { 0.000, 0.000, 0.000, 0.000}, + { 0.028, 0.033, 0.039, 0.044}, + { 0.000, 0.000, 0.000, 0.000}, + {-0.232, -0.367, -0.488, -0.602}, + { 0.000, 0.000, 0.089, 4.630}, + { 0.170, 0.234, 0.294, 0.351}, + { 0.000, 0.028, 1.540, 6.750}, + { 0.280, 0.676, 1.030, 1.340}, + { 0.465, 0.532, 0.604, 0.684}, + { 1.350, 1.560, 1.840, 2.110}, + { 0.094, 0.117, 0.139, 0.161}, + { 0.261, 1.140, 2.010, 2.650}, + {-0.131, -0.164, -0.197, -0.231}, + { 0.158, 0.203, 0.246, 0.288}, + {-0.045, -0.052, -0.060, -0.069}, + { 0.171, 0.211, 0.250, 0.292}, + { 0.002, 0.544, 2.200, 3.680}, + { 0.001, 0.359, 2.770, 5.140}}; + static double C[20]={0.,0.,1.83e-4,0.,1.13e-4,0.,0.,0.,0.,0.,1.6e-4, + 0.,0.,0.,0.,0.,0.,0.,0.,0.}; + static double TT1=3.699, TT2=4., TT3=4.301, TT4=4.602; + double TLG, TJ, TJ0, TJ1, TJ2; + short J; + + if(W[IND][0]!=0.0) + { + +/* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ + + TLG=log10(temp); + if(TLG<=TT3) + { + J=3; + TJ =(TT3-TT2)*(TT3-TT1)*(TT2-TT1); + TJ0=(TLG-TT1)*(TLG-TT2)*(TT2-TT1)/TJ; + TJ1=(TLG-TT1)*(TT3-TLG)*(TT3-TT1)/TJ; + TJ2=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; + } + else + { + J=4; + TJ =(TT4-TT3)*(TT4-TT2)*(TT3-TT2); + TJ0=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; + TJ1=(TLG-TT2)*(TT4-TLG)*(TT4-TT2)/TJ; + TJ2=(TLG-TT3)*(TLG-TT4)*(TT4-TT3)/TJ; + } + GAM=((TJ0*W[IND][J]+TJ1*W[IND][J-1]+TJ2*W[IND][J-2])*ANE + +(TJ0*V[IND][J]+TJ1*V[IND][J-1]+TJ2*V[IND][J-2])*ANP) + *1.884e3/(W[IND][4]*W[IND][4]); + if(GAM<0.) GAM=0.; + SHIFT=(TJ0*SHIFTE[IND][J]+TJ1*SHIFTE[IND][J-1]+TJ2*SHIFTE[IND][J-2])*(ANE/1.e16)+ + (TJ0*SHIFTP[IND][J]+TJ1*SHIFTP[IND][J-1]+TJ2*SHIFTP[IND][J-2])*(ANP/1.e16); + } + else + { + GAM=C[IND]*pow(temp,0.16667)*ANE; + SHIFT=0; + } +} + +double VACAIR(double W) +{ +// W IS VACUUM WAVELENGTH IN Angstroms + + double WAVEN; + + WAVEN=1.e8/W; WAVEN*=WAVEN; + return W/(1.00008342130+2406030.0/(1.30e10-WAVEN)+15997.0/(3.89e9-WAVEN)); +} diff --git a/src/sme/sme_synth_faster.h b/src/sme/sme_synth_faster.h index 2a203c7..b0f2d5e 100644 --- a/src/sme/sme_synth_faster.h +++ b/src/sme/sme_synth_faster.h @@ -1,69 +1,71 @@ -#ifndef SME_DLL -#ifdef BUILDING_SME_WIN_DLL -#define SME_DLL __declspec(dllexport) -#else -#define SME_DLL -#endif -#endif - -// The SME library version (and compilation date) -#ifndef VERSION -#define VERSION "6.11, February 2025" -#endif - -/* Datafile locations */ -// DATA_DIR is defined in platform.h - -#define DATAFILE_FE "Fe1_Bautista2017.dat.INTEL" -#define DATAFILE_NH "NH_Stancil2018.dat.INTEL" -#define DATAFILE_STEHLE "stehle_long.dat.INTEL" -#define DATAFILE_BPO "bpo_self.grid.INTEL" -#define DATAFILE_VCS "vcsbalmer.dat" - -// #ifndef IDL_DEFINE -// #define IDL_DEFINE -// // Define IDL String -// typedef int IDL_STRING_SLEN_T; -// #define IDL_STRING_MAX_SLEN 2147483647 - -// typedef struct -// { /* Define string descriptor */ -// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ -// short stype; /* type of string, static or dynamic */ -// char *s; /* Addr of string */ -// } IDL_STRING; -// #endif -// define global parameter access -extern "C" int SME_DLL GetNLINES(void); -extern "C" short SME_DLL GetNRHOX(void); -extern "C" char *SME_DLL GetSPNAME(void); - -// define the external methods -extern "C" const char *SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ -extern "C" const char *SME_DLL GetDataFiles(int n, void *arg[]); /* Return the required data files */ -extern "C" const char *SME_DLL GetLibraryPath(int n, void *arg[]); /* Return the current data file directory */ -extern "C" const char *SME_DLL SetLibraryPath(int n, void *arg[]); /* Set the data file directory */ -extern "C" const char *SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ -extern "C" const char *SME_DLL SetVWscale(int n, void *arg[]); /* Set van der Waals scaling factor */ -extern "C" const char *SME_DLL SetH2broad(int n, void *arg[]); /* Set flag for H2 molecule */ -extern "C" const char *SME_DLL ClearH2broad(int n, void *arg[]); /* Clear flag for H2 molecule */ -extern "C" const char *SME_DLL InputLineList(int n, void *arg[]); /* Read in line list */ -extern "C" const char *SME_DLL OutputLineList(int n, void *arg[]); /* Return line list */ -extern "C" const char *SME_DLL UpdateLineList(int n, void *arg[]); /* Change line list parameters */ -extern "C" const char *SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ -extern "C" const char *SME_DLL InputDepartureCoefficients(int n, void *arg[]); -extern "C" const char *SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for specific line */ -extern "C" const char *SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ -extern "C" const char *SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ -extern "C" const char *SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ -extern "C" const char *SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ -extern "C" const char *SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ -extern "C" const char *SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ -extern "C" const char *SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ -extern "C" const char *SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ -extern "C" const char *SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ -extern "C" const char *SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ -extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ -extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ -extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ -extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /* Get contribution function */ \ No newline at end of file +#ifndef SME_DLL +#ifdef BUILDING_SME_WIN_DLL +#define SME_DLL __declspec(dllexport) +#else +#define SME_DLL +#endif +#endif + +// The SME library version (and compilation date) +#ifndef VERSION +#define VERSION "6.13, June 2025" +#endif + +/* Datafile locations */ +// DATA_DIR is defined in platform.h + +// #define DATAFILE_FE "Fe1_Bautista2017.dat.INTEL" +#define DATAFILE_FE "Fe1_Zatsarinny2019.dat.INTEL" +#define DATAFILE_NH "NH_Stancil2018.dat.INTEL" +#define DATAFILE_STEHLE "stehle_long.dat.INTEL" +#define DATAFILE_BPO "bpo_self.grid.INTEL" +#define DATAFILE_VCS "vcsbalmer.dat" + +#ifndef IDL_DEFINE +#define IDL_DEFINE +// Define IDL String +typedef int IDL_STRING_SLEN_T; +#define IDL_STRING_MAX_SLEN 2147483647 + +typedef struct +{ /* Define string descriptor */ + IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ + short stype; /* type of string, static or dynamic */ + char *s; /* Addr of string */ +} IDL_STRING; +#endif +// define global parameter access +extern "C" int SME_DLL GetNLINES(void); +extern "C" short SME_DLL GetNRHOX(void); +extern "C" char *SME_DLL GetSPNAME(void); + +// define the external methods +extern "C" const char *SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ +extern "C" const char *SME_DLL GetDataFiles(int n, void *arg[]); /* Return the required data files */ +extern "C" const char *SME_DLL GetLibraryPath(int n, void *arg[]); /* Return the current data file directory */ +extern "C" const char *SME_DLL SetLibraryPath(int n, void *arg[]); /* Set the data file directory */ +extern "C" const char *SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ +extern "C" const char *SME_DLL SetVWscale(int n, void *arg[]); /* Set van der Waals scaling factor */ +extern "C" const char *SME_DLL SetH2broad(int n, void *arg[]); /* Set flag for H2 molecule */ +extern "C" const char *SME_DLL ClearH2broad(int n, void *arg[]); /* Clear flag for H2 molecule */ +extern "C" const char *SME_DLL InputLineList(int n, void *arg[]); /* Read in line list */ +extern "C" const char *SME_DLL OutputLineList(int n, void *arg[]); /* Return line list */ +extern "C" const char *SME_DLL UpdateLineList(int n, void *arg[]); /* Change line list parameters */ +extern "C" const char *SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ +extern "C" const char *SME_DLL InputDepartureCoefficients(int n, void *arg[]); +extern "C" const char *SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for specific line */ +extern "C" const char *SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ +extern "C" const char *SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ +extern "C" const char *SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ +extern "C" const char *SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ +extern "C" const char *SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ +extern "C" const char *SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ +extern "C" const char *SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ +extern "C" const char *SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ +extern "C" const char *SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ +extern "C" const char *SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ +extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ +extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ +extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /*Compute the contribution functions */ + From 1ac3297972398cc8b60f799ed6ed3f82276b8209 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 27 Jun 2025 20:49:15 +0900 Subject: [PATCH 14/88] (sme_synth_faster) fix central depth bug --- src/sme/sme_synth_faster.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 48b6511..ac481e0 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -8341,7 +8341,7 @@ void OPMTRX1(int LINE, double *XK) /* Line absorption with the VOIGT function */ - ALINE=VOIGT*LINEOP[ITAU][LINE]; + ALINE=VOIGT*LINEOP[ITAU][LINE]*WLCENT[LINE]; // if(PRINT) printf("LINE=%d, ITAU=%d, VVOIGT=%g, AVOIGT=%g, LINEOP[ITAU][LINE]=%g\n", // LINE,ITAU,VOIGT,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); } From c826d882ff3bdc6e9ff2192d311a1dd11d6ce997 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 11 Jul 2025 21:30:14 +0900 Subject: [PATCH 15/88] (cpp) renew the cpp file to fit NLTE central depth --- src/sme/sme_synth_faster.cpp | 326 +++++++++++++++++++++++------------ 1 file changed, 219 insertions(+), 107 deletions(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index ac481e0..3bac892 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -246,8 +246,9 @@ void TBINTG_sph(int, double *, double *, double *, double *, int); void CENTERINTG(double *, int, int, double *, double *); void LINEOPAC(int); void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRX1(double *, double *, double *, double *, int); void OPMTRXn(double, double *, double *, double *); -void OPMTRX1(int, double *); +void OPMTRX2(int, double *); int Contrib_PP(double *, int, double, double, double *, double *, int, int &, double *, short); int Contrib_SPH(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, @@ -5780,7 +5781,7 @@ extern "C" char const * SME_DLL CentralDepth(int n, void *arg[]) C++ Version: January 15, 1999 */ - double TBL[81], WEIGHTS[81], *MU, EPS1, FC, s0, s1, opacity[MOSIZE], wlstd; + double TBL[81], TBC[81], WEIGHTS[81], *MU, EPS1, FC, s0, s1, opacity[MOSIZE], wlstd; float *TABLE; int NMU, IMU, line, im, IM, NWSIZE; @@ -5885,13 +5886,17 @@ extern "C" char const * SME_DLL CentralDepth(int n, void *arg[]) { FC=0.0; CONTOP(WLCENT[line], opacity); /* Compute continuous opacity at the line center */ + CENTERINTG(MU, NMU, line, TBL, TBC); +// printf("%d %d %10.3g %10.3g %10.3g %10.3g %10.3g %10.3g %10.3g\n", +// line,NMU,TBL[0],TBL[1],TBL[2],TBL[3],TBL[4],TBL[5],TBL[6]); - CENTERINTG(MU, NMU, line, opacity, TBL); for(IMU=0; IMU0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A=SRC_B; // Shift source functions and opacities - OPC_A=OPC_B; - SRC_B=SRC_C; - OPC_B=OPC_C; - SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point - OPC_C=XK[IM-1]; -/* - Steps in monochromatic optical depth -*/ - STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; - STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; - DER =(OPC_B-OPC_A)/STEP_AB; - DER1=(OPC_C-OPC_B)/STEP_BC; - LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; - SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; - CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; - DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); - DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); -/* - Next we switch to optical depth and compute the contribution - from the source function: -*/ - EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow -/* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. -*/ - if(DELTA<1.e-3) // Use analytical expansion for small DELTA - { - ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; - BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; - GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; - } - else // or accurate calculations otherwise - { - ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); - BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); - GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); - } -/* - The last thing is the control parameter in optical path: -*/ - DER =(SRC_B-SRC_A)/DELTA; - DER1=(SRC_C-SRC_B)/DELTA1; - LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; - SPRIME_A=SPRIME_SAVE; - SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; - SPRIME_SAVE=SPRIME_B; - if(IM==NRHOX-2) - { - CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; - } - else - { - CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; - } -/* - Finally, we are ready to compute the intensity in point B -*/ - B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; - INTENSITY=EPS*INTENSITY+B; - } - RESULT[IMU]=INTENSITY*FLUX_SCALE; + for(im=0; im0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + wlcent+=SHFT; + } + + A=AVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption with the VOIGT function */ + + ALINE1=VOIGT*LINEOP[ITAU][LINE]; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]=ALINE1*SRC_line; + } + ALINE=ALINE1; +// printf("%d %d %10.8g %10.8g %10.8g %10.8g\n" +// ,ITAU,NRHOX,wave,A,ALINE1/VOIGT,ALINE1); + } + +/* Compute total opacity */ + + if(MOTYPE>0) // RHOX model + { + XK[ITAU]=ALINE+OPCON; + XC[ITAU]=OPCON; +// printf("%d %d %g %g\n",LINE,ITAU, ALINE, OPCON); + } + else if(MOTYPE== 0) // TAU model + { + XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; + XC[ITAU]=OPCON/COPSTD[ITAU]; + } + else if(MOTYPE==-1) + { + XK[ITAU]=ALINE; + XC[ITAU]=OPCON; + } + if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); + } +// getrusage(0, &r_usage); +// t_op+=r_usage.ru_utime.tv_sec-t1; +} + #undef Z #undef PI4 #undef K #undef M0 #undef A0 -//void OPMTRX1(int LINE, double *XK, int PRINT) -void OPMTRX1(int LINE, double *XK) + + +//void OPMTRX2(int LINE, double *XK, int PRINT) +void OPMTRX2(int LINE, double *XK) { /* THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) From 7d81bea5bb5e7efbd05bef6f93e5a29a98e83a9f Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Mon, 21 Jul 2025 23:08:31 +0900 Subject: [PATCH 16/88] (configure) specify GNU gcc etc --- README.md | 4 ++++ bootstrap | 13 ++++++++++++- configure.ac | 16 ++++++++++++++-- 3 files changed, 30 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 59d96b5..ca5d942 100644 --- a/README.md +++ b/README.md @@ -20,6 +20,10 @@ Note that depending on your system you might have to install libgfortran as well - SMELib needs the datafiles to be present, or it will fail silently. It is therefore recommended to use the included `setLibraryPath(path-to-the-datafiles)` function. While SMElib comes with a default location when it is compiled, the location is dependant on the machine it is run on. You can check the currently set path with `getLibraryPath()` and the names of the required datafiles with `GetDataFiles()`. - On Mac OSX the absolute path of the libraries is coded into the .dylib files. If they are moved or renamed they need to be changed with `install_name_tool -id libsme.dylib` where fullpath is the full absolute path to this .dylib +## Prerequisites + +- install `autoconf`, `automake`, `libtool` and `gcc` +- `export PATH="/opt/homebrew/opt/libtool/bin:$PATH"` ## Build It is also possible to build the library yourself. This requires a C and a Fortran 77 compiler. diff --git a/bootstrap b/bootstrap index 7c1897a..3c70e58 100755 --- a/bootstrap +++ b/bootstrap @@ -1,3 +1,14 @@ #! /bin/sh -autoreconf --verbose --install --symlink +# ───────────────────────────────────────────────────────────── +# ① 固定使用 Homebrew GNU 工具链，而不是系统 clang ### NEW +# ─ 取得 gcc 主版本号，保证同一前缀 +# ─ 把 CC / CXX / FC 指到 gcc-, g++-, gfortran +# ───────────────────────────────────────────────────────────── +GCCVER=$(gfortran -dumpversion | cut -d. -f1) ### NEW +export CC="gcc-${GCCVER}" ### NEW +export CXX="g++-${GCCVER}" ### NEW +export FC="gfortran" ### NEW + +# ② 调用 autoreconf 生成 configure/libtool ### NEW +autoreconf --verbose --install --symlink \ No newline at end of file diff --git a/configure.ac b/configure.ac index 60964e0..6370789 100644 --- a/configure.ac +++ b/configure.ac @@ -7,6 +7,20 @@ AM_INIT_AUTOMAKE([subdir-objects]) LT_INIT AC_CONFIG_MACRO_DIRS([m4]) +# ── 新增：告诉 libtool 还要处理 Fortran、探测 Fortran 运行库 ── ### NEW +LT_LANG([Fortran]) ### NEW +AC_PROG_FC ### NEW (Autoconf ≥2.69) + +# 自动把 -L... -lgfortran -lquadmath 写进 LIBS / LDFLAGS ### NEW +AC_FC_LIBRARY_LDFLAGS ### NEW (Autoconf ≥2.70；旧版见下) +# 额外为 macOS 写入 rpath ### NEW +AS_CASE([$host_os], ### NEW + [darwin*], [ ### NEW + FC_LIBDIR=`$FC -print-file-name=libgfortran.dylib | \ ### NEW + sed 's:/libgfortran.*::'` ### NEW + LDFLAGS="$LDFLAGS -Wl,-rpath,$FC_LIBDIR" ### NEW + ]) ### NEW + case $target_os in linux-gnu) target=linux @@ -39,8 +53,6 @@ AC_SUBST(OUTPUT_DIR, $outdir) AC_PROG_CXX AC_PROG_F77 - - # Create Makefile from Makefile.in AC_CONFIG_FILES([Makefile]) From c2ea02dcd959d7ff75755d342a26249612009ced Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Tue, 22 Jul 2025 11:22:09 +0200 Subject: [PATCH 17/88] create new compile file for Mac --- .gitignore | 1 + Makefile.am | 1 + README.md | 3 ++- bootstrap | 11 ----------- compile_smelib.sh | 45 +++++++++++++++++++++++++++++++++++++++++++++ configure.ac | 14 -------------- 6 files changed, 49 insertions(+), 26 deletions(-) create mode 100755 compile_smelib.sh diff --git a/.gitignore b/.gitignore index ce8792b..e570a01 100644 --- a/.gitignore +++ b/.gitignore @@ -64,6 +64,7 @@ libtool install-sh depcomp configure +configure~ config.sub config.log config.guess diff --git a/Makefile.am b/Makefile.am index a24daa3..3740ecf 100644 --- a/Makefile.am +++ b/Makefile.am @@ -22,6 +22,7 @@ libsme_la_LIBADD = -lc -lm -lstdc++ -lgfortran dist_pkgdata_DATA = src/data/bpo_self.grid.INTEL \ src/data/Fe1_Bautista2017.dat.INTEL \ + src/data/Fe1_Zatsarinny2019.dat.INTEL \ src/data/NH_Stancil2018.dat.INTEL \ src/data/stehle_long.dat.INTEL \ src/data/vcsbalmer.dat diff --git a/README.md b/README.md index ca5d942..a039ddb 100644 --- a/README.md +++ b/README.md @@ -22,8 +22,9 @@ Note that depending on your system you might have to install libgfortran as well ## Prerequisites +`Homebrew` needs to be installed. + - install `autoconf`, `automake`, `libtool` and `gcc` -- `export PATH="/opt/homebrew/opt/libtool/bin:$PATH"` ## Build It is also possible to build the library yourself. This requires a C and a Fortran 77 compiler. diff --git a/bootstrap b/bootstrap index 3c70e58..3d4d77f 100755 --- a/bootstrap +++ b/bootstrap @@ -1,14 +1,3 @@ #! /bin/sh -# ───────────────────────────────────────────────────────────── -# ① 固定使用 Homebrew GNU 工具链，而不是系统 clang ### NEW -# ─ 取得 gcc 主版本号，保证同一前缀 -# ─ 把 CC / CXX / FC 指到 gcc-, g++-, gfortran -# ───────────────────────────────────────────────────────────── -GCCVER=$(gfortran -dumpversion | cut -d. -f1) ### NEW -export CC="gcc-${GCCVER}" ### NEW -export CXX="g++-${GCCVER}" ### NEW -export FC="gfortran" ### NEW - -# ② 调用 autoreconf 生成 configure/libtool ### NEW autoreconf --verbose --install --symlink \ No newline at end of file diff --git a/compile_smelib.sh b/compile_smelib.sh new file mode 100755 index 0000000..e77d3d4 --- /dev/null +++ b/compile_smelib.sh @@ -0,0 +1,45 @@ +#! /bin/bash + +UNAME="$(uname -s)" + +if [[ "$UNAME" == "Darwin" ]]; then + # ---------- macOS ---------- + BREW_PREFIX="$(brew --prefix)" + export PATH="$BREW_PREFIX/opt/libtool/bin:$BREW_PREFIX/bin:$PATH" + export ACLOCAL_PATH="$BREW_PREFIX/share/aclocal" + + GCC_MAJOR="$(brew list --versions gcc | awk '{print $2}' | cut -d. -f1)" + export CC="gcc-${GCC_MAJOR}" + export CXX="g++-${GCC_MAJOR}" + export FC="gfortran-${GCC_MAJOR}" + + export CPPFLAGS="-I${BREW_PREFIX}/opt/gcc/include" + export LDFLAGS="-L${BREW_PREFIX}/opt/gcc/lib/gcc/${GCC_MAJOR} \ + -Wl,-install_name,@rpath/libsme.dylib \ + -Wl,-rpath,@loader_path" + + echo "[setenv] macOS detected ➜ GCC $GCC_MAJOR, install_name=@rpath/libsme.dylib" +elif [[ "$UNAME" == "Linux" ]]; then + # ---------- Linux: do nothing ---------- + true +else + echo "Unknown platform: $UNAME" >&2 + exit 1 +fi + +autoreconf --verbose --install --symlink + +./configure --prefix=$PWD + +make install + +mkdir lib_flat +rsync -aL lib/ lib_flat/ +rm -r lib +mv lib_flat lib + +if [[ "$UNAME" == "Darwin" ]]; then + # ---------- macOS ---------- + cp -n "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ + cp -n "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ +fi \ No newline at end of file diff --git a/configure.ac b/configure.ac index 6370789..0a620b9 100644 --- a/configure.ac +++ b/configure.ac @@ -7,20 +7,6 @@ AM_INIT_AUTOMAKE([subdir-objects]) LT_INIT AC_CONFIG_MACRO_DIRS([m4]) -# ── 新增：告诉 libtool 还要处理 Fortran、探测 Fortran 运行库 ── ### NEW -LT_LANG([Fortran]) ### NEW -AC_PROG_FC ### NEW (Autoconf ≥2.69) - -# 自动把 -L... -lgfortran -lquadmath 写进 LIBS / LDFLAGS ### NEW -AC_FC_LIBRARY_LDFLAGS ### NEW (Autoconf ≥2.70；旧版见下) -# 额外为 macOS 写入 rpath ### NEW -AS_CASE([$host_os], ### NEW - [darwin*], [ ### NEW - FC_LIBDIR=`$FC -print-file-name=libgfortran.dylib | \ ### NEW - sed 's:/libgfortran.*::'` ### NEW - LDFLAGS="$LDFLAGS -Wl,-rpath,$FC_LIBDIR" ### NEW - ]) ### NEW - case $target_os in linux-gnu) target=linux From 90fb185eb4f4cb464e0299bc7c7efbf31b1bcfed Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Tue, 22 Jul 2025 14:14:29 +0200 Subject: [PATCH 18/88] modify compile file for Mac --- Makefile.am | 9 ++++++++- compile_smelib.sh | 4 ++-- configure.ac | 3 +++ 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/Makefile.am b/Makefile.am index 3740ecf..d157876 100644 --- a/Makefile.am +++ b/Makefile.am @@ -20,6 +20,10 @@ libsme_la_CPPFLAGS = -fPIC -shared -O3 libsme_la_FFLAGS = -fPIC -shared -O3 libsme_la_LIBADD = -lc -lm -lstdc++ -lgfortran +if MACOS + libsme_la_LDFLAGS += -Wl,-rpath,@loader_path -Wl,-install_name,@rpath/libsme.5.dylib +endif + dist_pkgdata_DATA = src/data/bpo_self.grid.INTEL \ src/data/Fe1_Bautista2017.dat.INTEL \ src/data/Fe1_Zatsarinny2019.dat.INTEL \ @@ -62,4 +66,7 @@ $(top_srcdir)/.version: echo '$(VERSION)' > $@-t mv $@-t $@ dist-hook: - echo '$(VERSION)' > $(distdir)/.tarball-version \ No newline at end of file + echo '$(VERSION)' > $(distdir)/.tarball-version + +install-data-hook: + install_name_tool -id @rpath/libsme.5.dylib $(DESTDIR)$(libdir)/libsme.5.dylib diff --git a/compile_smelib.sh b/compile_smelib.sh index e77d3d4..5cba660 100755 --- a/compile_smelib.sh +++ b/compile_smelib.sh @@ -40,6 +40,6 @@ mv lib_flat lib if [[ "$UNAME" == "Darwin" ]]; then # ---------- macOS ---------- - cp -n "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ - cp -n "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ + cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ + cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ fi \ No newline at end of file diff --git a/configure.ac b/configure.ac index 0a620b9..ee3fd8a 100644 --- a/configure.ac +++ b/configure.ac @@ -2,6 +2,9 @@ AC_INIT([libsme], [6.03], [nikolai.piskunov@physics.uu.se]) AC_CANONICAL_TARGET +# Mac trigger +AM_CONDITIONAL([MACOS], [case "$host_os" in *darwin*) true;; *) false;; esac]) + # Use Automake AM_INIT_AUTOMAKE([subdir-objects]) LT_INIT From 6302f2ebaf5b52eab9f50d3b6511997912bda364 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Tue, 22 Jul 2025 22:49:17 +0900 Subject: [PATCH 19/88] (Makefile.am) add MACOS judge to avoid running the code for linux --- Makefile.am | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/Makefile.am b/Makefile.am index d157876..7df1865 100644 --- a/Makefile.am +++ b/Makefile.am @@ -68,5 +68,7 @@ $(top_srcdir)/.version: dist-hook: echo '$(VERSION)' > $(distdir)/.tarball-version -install-data-hook: - install_name_tool -id @rpath/libsme.5.dylib $(DESTDIR)$(libdir)/libsme.5.dylib +if MACOS + install-data-hook: + install_name_tool -id @rpath/libsme.5.dylib $(DESTDIR)$(libdir)/libsme.5.dylib +endif \ No newline at end of file From 3206b7a818983814cdd6ba4d043b5168b3495034 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Wed, 23 Jul 2025 21:07:57 +0900 Subject: [PATCH 20/88] (smelib) update the code to include libgfortran.so into lib/ for Linux --- compile_smelib.sh | 3 +++ 1 file changed, 3 insertions(+) diff --git a/compile_smelib.sh b/compile_smelib.sh index 5cba660..4c05f45 100755 --- a/compile_smelib.sh +++ b/compile_smelib.sh @@ -42,4 +42,7 @@ if [[ "$UNAME" == "Darwin" ]]; then # ---------- macOS ---------- cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ +elif [[ "$UNAME" == "Linux" ]]; then + # ---------- Linux ---------- + cp -nf "$(gcc -print-file-name=libgfortran.so)" lib/ fi \ No newline at end of file From 9df8a57243d27e0ce2c7074a9ecac2415a35f8f1 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 24 Jul 2025 01:58:35 +0900 Subject: [PATCH 21/88] (compile_smelib.sh) not copying dependnece libraries since we are now compile in each PC --- compile_smelib.sh | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/compile_smelib.sh b/compile_smelib.sh index 4c05f45..565ba19 100755 --- a/compile_smelib.sh +++ b/compile_smelib.sh @@ -38,11 +38,11 @@ rsync -aL lib/ lib_flat/ rm -r lib mv lib_flat lib -if [[ "$UNAME" == "Darwin" ]]; then - # ---------- macOS ---------- - cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ - cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ -elif [[ "$UNAME" == "Linux" ]]; then - # ---------- Linux ---------- - cp -nf "$(gcc -print-file-name=libgfortran.so)" lib/ -fi \ No newline at end of file +# if [[ "$UNAME" == "Darwin" ]]; then +# # ---------- macOS ---------- +# cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ +# cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ +# elif [[ "$UNAME" == "Linux" ]]; then +# # ---------- Linux ---------- +# cp -nf "$(gcc -print-file-name=libgfortran.so)" lib/ +# fi \ No newline at end of file From 090941cd58acb333b6d76f19ee1a07780d09c639 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 24 Jul 2025 02:32:10 +0900 Subject: [PATCH 22/88] ls lib/ --- compile_smelib.sh | 2 ++ 1 file changed, 2 insertions(+) diff --git a/compile_smelib.sh b/compile_smelib.sh index 565ba19..5e14dba 100755 --- a/compile_smelib.sh +++ b/compile_smelib.sh @@ -38,6 +38,8 @@ rsync -aL lib/ lib_flat/ rm -r lib mv lib_flat lib +ls lib/ + # if [[ "$UNAME" == "Darwin" ]]; then # # ---------- macOS ---------- # cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ From f7865c72338329c2d03c9e71edbe12ce757f3a63 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 17:53:39 +0900 Subject: [PATCH 23/88] (make) modify for macos-13/15 - 1 --- .github/workflows/make.yml | 165 +++++++++++++++++++++++-------------- 1 file changed, 105 insertions(+), 60 deletions(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index fa25b6c..9c07297 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -55,7 +55,7 @@ jobs: steps: - run: yum install -y zip python3-pip python3-devel - - run: git clone https://github.com/AWehrhahn/SMElib . + - run: git clone https://github.com/MingjieJian/SMElib . - name: Install F2C & Compile libf2c.a if: matrix.compiler == 'f2c' run: | @@ -124,11 +124,6 @@ jobs: packages: gfortran python3-dev outputs: lib share makefile: Makefile.am - # - name: ubuntu-f2c - # runs_on: ubuntu-latest - # packages: f2c - # outputs: lib share python3-dev - # makefile: Makefile_f2c.am - name: windows-gfortran runs_on: ubuntu-latest packages: gfortran mingw-w64 mingw-w64-tools mingw-w64-common gfortran-mingw-w64 gfortran-mingw-w64-x86-64 gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 python3-dev @@ -137,35 +132,22 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - # F2C doesn't work for Windows, use gfortran instead - # will figure this out when possible - # - name: windows-f2c - # runs_on: ubuntu-latest - # packages: f2c mingw-w64 mingw-w64-tools mingw-w64-common gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 - # cxx: x86_64-w64-mingw32-gcc - # config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 - # outputs: bin share - - name: macos-gfortran - runs_on: macos-11 - packages: automake libtool - cxx: gcc-9 - f77: gfortran-9 + - name: macos-intel-gfortran + runs_on: macos-13 + arch: x86_64 + packages: automake libtool gcc + # cxx: gcc-9 + # f77: gfortran-9 outputs: lib share makefile: Makefile.am - - name: macos-12-gfortran - runs_on: macos-12 - packages: automake libtool - cxx: gcc-11 - f77: gfortran-11 + - name: macos-arm64-gfortran + runs_on: macos-15 + arch: arm64 + packages: automake libtool gcc + # cxx: gcc-11 + # f77: gfortran-11 outputs: lib share makefile: Makefile.am - # F2C also fails on MacOSX, because the F2C library is difficult to install - #- name: macos-f2c - # runs_on: macos-latest - # taps: FranklinChen/tap - # packages: automake libtool - # cxx: gcc-9 - # outputs: lib share # The CMake configure and build commands are platform agnostic and should work equally # well on Windows or Mac. You can convert this to a matrix build if you need @@ -176,57 +158,120 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Install packages + - name: Install packages (Ubuntu) if: matrix.runs_on == 'ubuntu-latest' run: sudo apt-get install -y ${{ matrix.packages }} - - name: Install packages - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' - run: brew tap ${{ matrix.taps }} && brew install ${{ matrix.packages }} - - - name: Install F2C - if: matrix.name == 'macos-f2c' - run: brew install --verbose --HEAD franklinchen/tap/f2c - - - name: Run F2C - if: matrix.name == 'ubuntu-f2c' || matrix.name == 'windows-f2c' || matrix.name == 'macos-f2c' - run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f + - name: Install packages (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + brew update + brew tap ${{ matrix.taps }} + brew install ${{ matrix.packages }} + - name: Select GNU compilers (macOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + BREW_PREFIX="$(brew --prefix)" + # gfortran 通常有无版本号两个名字，取到主版本号以匹配 gcc/g++ + FVER="$($BREW_PREFIX/bin/gfortran -dumpversion | cut -d. -f1 || echo 14)" + echo "CC=$BREW_PREFIX/bin/gcc-$FVER" >> $GITHUB_ENV + echo "CXX=$BREW_PREFIX/bin/g++-$FVER" >> $GITHUB_ENV + # gfortran 可能有无版本号，可都尝试 + if [ -x "$BREW_PREFIX/bin/gfortran-$FVER" ]; then + echo "FC=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + else + echo "FC=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + fi + # 架构与最小系统版本：按矩阵 arch 区分 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + echo "CFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + else + echo "CFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + fi - name: Replace Makefile.am if: matrix.makefile != 'Makefile.am' run: | rm Makefile.am mv ${{ matrix.makefile }} Makefile.am - - - name: Replace Makefile.am - if: matrix.name == 'macos-f2c' - run: rm Makefile.am && mv Makefile_mac.am Makefile.am - - - name: Copy F2C headers - if: matrix.name == 'windows-f2c' - run: cp /usr/include/f2c.h src/eos/ & cp /usr/include/f2c.h src/sme/ - - name: Run Bootstrap and Configure + - name: Run Bootstrap, Configure and install (Ubuntu) env: CXX: ${{ matrix.cxx }} F77: ${{ matrix.f77 }} - run: ./bootstrap && ./configure --prefix=$PWD ${{ matrix.config_flags }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install - - name: Install + - name: Run Bootstrap, Configure and install (MacOS) env: - CXX: ${{ matrix.cxx }} - F77: ${{ matrix.f77 }} - run: make install + CC: ${{ env.CC }} + CXX: ${{ env.CXX }} + FC: ${{ env.FC }} + F77: ${{ env.F77 }} + CFLAGS: ${{ env.CFLAGS }} + CXXFLAGS: ${{ env.CXXFLAGS }} + FFLAGS: ${{ env.FFLAGS }} + LDFLAGS: ${{ env.LDFLAGS }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install - - name: Fix dylib names - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + - name: Manage dependence libraries (MacOS; fix dylib names) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' run: | + set -eux cd lib + + # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 + copy_one() { + local name="$1" + local p="$($FC -print-file-name=$name || true)" + [ -f "$p" ] && cp -v "$p" . || true + } + copy_one libgfortran.dylib + copy_one libquadmath.dylib + copy_one libgcc_s.1.1.dylib + + # libstdc++ 由 g++ 提供（有时路径不同，逐一尝试） + STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" + [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true + + # 用 @rpath/@loader_path 修正 install_name，避免硬编码到 Homebrew 路径 + fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + fix_id libgfortran.dylib + fix_id libquadmath.dylib + fix_id libgcc_s.1.1.dylib + fix_id libstdc++.6.dylib + + # 你的主库名按实际调整（示例：libsme.dylib / libsme.5.dylib） + for target in libsme.dylib libsme.5.dylib; do + [ -f "$target" ] || continue + install_name_tool -id "@rpath/$target" "$target" || true + for dep in libgfortran.dylib libquadmath.dylib libgcc_s.1.1.dylib libstdc++.6.dylib; do + [ -f "$dep" ] || continue + # 将对 Homebrew 绝对路径的引用改到随包的相对位置 + install_name_tool -change "$(otool -L "$target" | awk '/'"$dep"'/ {print $1}')" "@loader_path/$dep" "$target" || true + done + otool -L "$target" || true + done + + install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 - - name: Copy libgfortran + - name: Manage dependence libraries (Ubuntu; copy libgfortran) if: matrix.name == 'ubuntu-gfortran' run: | make -s flib_source From de1c802f804eaee3efd12ff1cae2b364bb0858df Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 18:47:06 +0900 Subject: [PATCH 24/88] (make) modify for macos-13/15 - 2 --- .github/workflows/make.yml | 13 +- .github/workflows/make_manual.yml | 354 ++++++++++++++++++++++++++++++ 2 files changed, 366 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/make_manual.yml diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 9c07297..805269a 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -1,6 +1,17 @@ name: make -on: [push] +on: + push: + branches: [master] + workflow_dispatch: + inputs: + publish: + description: 'Upload to GitHub Release?' + required: false + default: 'false' # 手动触发默认不发布 + type: choice + options: ['false','true'] + env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml new file mode 100644 index 0000000..8ef197e --- /dev/null +++ b/.github/workflows/make_manual.yml @@ -0,0 +1,354 @@ +name: make + +permissions: + contents: write + +on: + push: + branches: [master] + workflow_dispatch: + inputs: + publish: + description: 'Upload to GitHub Release?' + required: false + default: 'false' # 手动触发默认不发布 + type: choice + options: ['false','true'] + +env: + # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) + BUILD_TYPE: Release + +jobs: + create_release: + if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + steps: + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version. + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false + + manylinux-build: + needs: [create_release] + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - name: gfortran + container: manylinux2014_x86_64 + compiler: gfortran + makefile: Makefile.am + # - name: gfortran-parallel + # container: manylinux2014_x86_64 + # compiler: gfortran + # makefile: Makefile_parallel.am + # F2C fails the test on manylinux for some reason , f2c] + + container: + image: quay.io/pypa/${{ matrix.container }} + + steps: + - run: yum install -y zip python3-pip python3-devel + - run: git clone https://github.com/MingjieJian/SMElib . + - name: Install F2C & Compile libf2c.a + if: matrix.compiler == 'f2c' + run: | + yum install -y f2c wget + cd libf2c + wget https://www.netlib.org/f2c/libf2c.zip + unzip libf2c.zip -d f2c + cd f2c + cp ../makefile.u Makefile + make + cp libf2c.a /usr/local/lib/ + cd ../.. + - name: Replace Makefile + if: matrix.makefile != 'Makefile.am' + run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am + - name: Run F2C + if: matrix.compiler == 'f2c' + run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f + + - run: ./bootstrap && ./configure --prefix=$PWD + - run: make install + + - name: Copy libgfortran + if: matrix.compiler == 'gfortran' + run: | + ls -l $(dirname $(make -s flib_source)) + make -s flib_target + cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) + + - run: ls lib + - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share + + - name: Install Requirements + run: | + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - run: python3 -m pytest + + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v2 + with: + name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz + path: ./debug_radiative_transfer.npz + + - name: Upload build artifacts + + uses: actions/upload-artifact@v4 + + with: + + name: ${{ matrix.name }} + + path: | + + ./*.zip + + ./debug_radiative_transfer.npz + + ./sme_synth.stdout.txt + + ./sme_synth.params + + if-no-files-found: ignore + + build: + strategy: + fail-fast: false + matrix: + include: + - name: ubuntu-gfortran + runs_on: ubuntu-latest + packages: gfortran python3-dev + outputs: lib share + makefile: Makefile.am + - name: windows-gfortran + runs_on: ubuntu-latest + packages: gfortran mingw-w64 mingw-w64-tools mingw-w64-common gfortran-mingw-w64 gfortran-mingw-w64-x86-64 gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 python3-dev + cxx: x86_64-w64-mingw32-gcc + f77: x86_64-w64-mingw32-gfortran + config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 + outputs: bin share + makefile: Makefile.am + - name: macos-intel-gfortran + runs_on: macos-13 + arch: x86_64 + packages: automake libtool gcc + # cxx: gcc-9 + # f77: gfortran-9 + outputs: lib share + makefile: Makefile.am + - name: macos-arm64-gfortran + runs_on: macos-15 + arch: arm64 + packages: automake libtool gcc + # cxx: gcc-11 + # f77: gfortran-11 + outputs: lib share + makefile: Makefile.am + + # The CMake configure and build commands are platform agnostic and should work equally + # well on Windows or Mac. You can convert this to a matrix build if you need + # cross-platform coverage. + # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix + runs-on: ${{ matrix.runs_on }} + + steps: + - uses: actions/checkout@v2 + + - name: Install packages (Ubuntu) + if: matrix.runs_on == 'ubuntu-latest' + run: sudo apt-get install -y ${{ matrix.packages }} + + - name: Install packages (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + brew update + brew tap ${{ matrix.taps }} + brew install ${{ matrix.packages }} + - name: Select GNU compilers (macOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + BREW_PREFIX="$(brew --prefix)" + # gfortran 通常有无版本号两个名字，取到主版本号以匹配 gcc/g++ + FVER="$($BREW_PREFIX/bin/gfortran -dumpversion | cut -d. -f1 || echo 14)" + echo "CC=$BREW_PREFIX/bin/gcc-$FVER" >> $GITHUB_ENV + echo "CXX=$BREW_PREFIX/bin/g++-$FVER" >> $GITHUB_ENV + # gfortran 可能有无版本号，可都尝试 + if [ -x "$BREW_PREFIX/bin/gfortran-$FVER" ]; then + echo "FC=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + else + echo "FC=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + fi + # 架构与最小系统版本：按矩阵 arch 区分 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + echo "CFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + else + echo "CFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + fi + + - name: Replace Makefile.am + if: matrix.makefile != 'Makefile.am' + run: | + rm Makefile.am + mv ${{ matrix.makefile }} Makefile.am + + - name: Run Bootstrap, Configure and install (Ubuntu) + env: + CXX: ${{ matrix.cxx }} + F77: ${{ matrix.f77 }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install + + - name: Run Bootstrap, Configure and install (MacOS) + env: + CC: ${{ env.CC }} + CXX: ${{ env.CXX }} + FC: ${{ env.FC }} + F77: ${{ env.F77 }} + CFLAGS: ${{ env.CFLAGS }} + CXXFLAGS: ${{ env.CXXFLAGS }} + FFLAGS: ${{ env.FFLAGS }} + LDFLAGS: ${{ env.LDFLAGS }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install + + - name: Manage dependence libraries (MacOS; fix dylib names) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + set -eux + cd lib + + # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 + copy_one() { + local name="$1" + local p="$($FC -print-file-name=$name || true)" + [ -f "$p" ] && cp -v "$p" . || true + } + copy_one libgfortran.dylib + copy_one libquadmath.dylib + copy_one libgcc_s.1.1.dylib + + # libstdc++ 由 g++ 提供（有时路径不同，逐一尝试） + STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" + [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true + + # 用 @rpath/@loader_path 修正 install_name，避免硬编码到 Homebrew 路径 + fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + fix_id libgfortran.dylib + fix_id libquadmath.dylib + fix_id libgcc_s.1.1.dylib + fix_id libstdc++.6.dylib + + # 你的主库名按实际调整（示例：libsme.dylib / libsme.5.dylib） + for target in libsme.dylib libsme.5.dylib; do + [ -f "$target" ] || continue + install_name_tool -id "@rpath/$target" "$target" || true + for dep in libgfortran.dylib libquadmath.dylib libgcc_s.1.1.dylib libstdc++.6.dylib; do + [ -f "$dep" ] || continue + # 将对 Homebrew 绝对路径的引用改到随包的相对位置 + install_name_tool -change "$(otool -L "$target" | awk '/'"$dep"'/ {print $1}')" "@loader_path/$dep" "$target" || true + done + otool -L "$target" || true + done + + + install_name_tool -id $PWD/libsme.dylib libsme.dylib + install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + + - name: Manage dependence libraries (Ubuntu; copy libgfortran) + if: matrix.name == 'ubuntu-gfortran' + run: | + make -s flib_source + make -s flib_target + cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) + + - name: Copy libgfortran + if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + run: | + make -s flib_source + make -s flib_target + cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) + + + - name: Copy libgfortran + if: matrix.name == 'windows-gfortran' + run: | + ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll + dirname $(make -s flib_target) + cp -v $(readlink -f $(ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll)) $(dirname $(make -s flib_target)) + + - name: Zip data # This would actually build your project, using zip for an example artifact + run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} + + - name: Archive compiled library + uses: actions/upload-artifact@v2 + with: + name: library + path: ${{ matrix.name }}.zip + + - name: Prepare Test Environment + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: | + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - name: Test Library + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: python3 -m pytest + + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v2 + with: + name: debug_radiative_transfer_${{matrix.name}}.npz + path: ./debug_radiative_transfer.npz + + - name: Upload Release Asset + id: upload-release-asset + uses: actions/upload-release-asset@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.name }}.zip + asset_name: ${{ matrix.name }}.zip + asset_content_type: application/zip \ No newline at end of file From 489550793c634e059c5699f996b34c45daece46a Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 18:47:44 +0900 Subject: [PATCH 25/88] (make) modify for macos-13/15 - 3 --- .github/workflows/make.yml | 13 +------------ .github/workflows/make_manual.yml | 2 +- 2 files changed, 2 insertions(+), 13 deletions(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 805269a..9c07297 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -1,17 +1,6 @@ name: make -on: - push: - branches: [master] - workflow_dispatch: - inputs: - publish: - description: 'Upload to GitHub Release?' - required: false - default: 'false' # 手动触发默认不发布 - type: choice - options: ['false','true'] - +on: [push] env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8ef197e..d2cc528 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -1,4 +1,4 @@ -name: make +name: make-manual permissions: contents: write From ba14e207c006fa6ca8374c962bae2dd5ccf4095a Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 18:52:24 +0900 Subject: [PATCH 26/88] (make) modify for macos-13/15 - 4 --- .github/workflows/make_manual.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index d2cc528..8155e8e 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -112,7 +112,7 @@ jobs: - run: python3 -m pytest - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz path: ./debug_radiative_transfer.npz @@ -320,7 +320,7 @@ jobs: run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} - name: Archive compiled library - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: library path: ${{ matrix.name }}.zip @@ -337,7 +337,7 @@ jobs: run: python3 -m pytest - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: debug_radiative_transfer_${{matrix.name}}.npz path: ./debug_radiative_transfer.npz From e9ad8a639c569e8d3fda33eb55542f1f7ef28e20 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 19:56:56 +0900 Subject: [PATCH 27/88] (make) modify for macos-13/15 - 5 --- pymodule/setup.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pymodule/setup.py b/pymodule/setup.py index 2bf7b0d..53cc047 100644 --- a/pymodule/setup.py +++ b/pymodule/setup.py @@ -1,9 +1,9 @@ from os.path import join, dirname, abspath from distutils.core import setup, Extension -import numpy.distutils.misc_util +import numpy as np libdir = abspath(join(dirname(__file__), "../lib")) -include_dirs = numpy.distutils.misc_util.get_numpy_include_dirs() +include_dirs = np.get_include() include_dirs += [libdir] module = Extension( From 5577fc20e05cf98ba89f3a455e11593b1f0d6c68 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:01:33 +0900 Subject: [PATCH 28/88] (make) modify for macos-13/15 - 6 --- .github/workflows/make_manual.yml | 2 ++ pymodule/setup.py | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8155e8e..7cd1eed 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -227,6 +227,7 @@ jobs: mv ${{ matrix.makefile }} Makefile.am - name: Run Bootstrap, Configure and install (Ubuntu) + if: matrix.runs_on == 'ubuntu-latest' env: CXX: ${{ matrix.cxx }} F77: ${{ matrix.f77 }} @@ -236,6 +237,7 @@ jobs: make install - name: Run Bootstrap, Configure and install (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' env: CC: ${{ env.CC }} CXX: ${{ env.CXX }} diff --git a/pymodule/setup.py b/pymodule/setup.py index 53cc047..36418cc 100644 --- a/pymodule/setup.py +++ b/pymodule/setup.py @@ -3,7 +3,7 @@ import numpy as np libdir = abspath(join(dirname(__file__), "../lib")) -include_dirs = np.get_include() +include_dirs = [np.get_include()] include_dirs += [libdir] module = Extension( From 7e2acccccf704a0623652acc4340c43b449bf1d3 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:14:24 +0900 Subject: [PATCH 29/88] (make) modify for macos-13/15 - 7 --- .github/workflows/make_manual.yml | 4 ---- test/requirements.txt | 4 ++-- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 7cd1eed..f9fa038 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -159,16 +159,12 @@ jobs: runs_on: macos-13 arch: x86_64 packages: automake libtool gcc - # cxx: gcc-9 - # f77: gfortran-9 outputs: lib share makefile: Makefile.am - name: macos-arm64-gfortran runs_on: macos-15 arch: arm64 packages: automake libtool gcc - # cxx: gcc-11 - # f77: gfortran-11 outputs: lib share makefile: Makefile.am diff --git a/test/requirements.txt b/test/requirements.txt index 31ef97d..0d8140f 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ -numpy -pytest \ No newline at end of file +numpy==1.23.5 +pytest==7.2.0 \ No newline at end of file From 77a7f5eaafd11fd129f98c452f2bec42a178e35e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:19:33 +0900 Subject: [PATCH 30/88] (make) modify for macos-13/15 - 8 --- test/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/requirements.txt b/test/requirements.txt index 0d8140f..fe30335 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ -numpy==1.23.5 +numpy==1.26.4 pytest==7.2.0 \ No newline at end of file From 24ae31b7d2d0f5d19328b22151201f167054ccb8 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:25:41 +0900 Subject: [PATCH 31/88] (make) modify for macos-13/15 - 9 --- .github/workflows/make_manual.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index f9fa038..4f4fb83 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -341,6 +341,7 @@ jobs: path: ./debug_radiative_transfer.npz - name: Upload Release Asset + if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') id: upload-release-asset uses: actions/upload-release-asset@v1 env: From b029bf0cdf3f63b67bd7ca22002a09d14ba5a765 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:30:41 +0900 Subject: [PATCH 32/88] (_smelib.cpp) update it to pysme version --- pymodule/_smelib.cpp | 837 ++++++++++++++++++++++++++----------------- 1 file changed, 499 insertions(+), 338 deletions(-) diff --git a/pymodule/_smelib.cpp b/pymodule/_smelib.cpp index 8ebb688..26302be 100644 --- a/pymodule/_smelib.cpp +++ b/pymodule/_smelib.cpp @@ -1,6 +1,7 @@ #define PY_SSIZE_T_CLEAN #define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION #include +#include #include // Header of the SME library @@ -9,16 +10,15 @@ // Everything else is considered an error const char OK_response = '\0'; - static char module_docstring[] = "This module provides a Python interface to the SME libary"; static char smelib_LibraryVersion_docstring[] = "Return SME library version"; -static PyObject * smelib_LibraryVersion(PyObject *self, PyObject *args) +static PyObject *smelib_LibraryVersion(PyObject *self, PyObject *args) { - const char * version; + const char *version; PyObject *ret; - + version = SMELibraryVersion(0, NULL); ret = Py_BuildValue("s", version); @@ -26,40 +26,39 @@ static PyObject * smelib_LibraryVersion(PyObject *self, PyObject *args) } static char smelib_GetDataFiles_docstring[] = "Return the required data files"; -static PyObject * smelib_GetDataFiles(PyObject *self, PyObject *args) +static PyObject *smelib_GetDataFiles(PyObject *self, PyObject *args) { - const char * datafiles; + const char *datafiles; PyObject *ret; - + datafiles = GetDataFiles(0, NULL); ret = Py_BuildValue("s", datafiles); - return ret; + return ret; } static char smelib_GetLibraryPath_docstring[] = "Return the current data file directory"; -static PyObject * smelib_GetLibraryPath(PyObject* self, PyObject *args) +static PyObject *smelib_GetLibraryPath(PyObject *self, PyObject *args) { - const char * path; + const char *path; PyObject *ret; - + path = GetLibraryPath(0, NULL); ret = Py_BuildValue("s", path); - return ret; + return ret; } static char smelib_SetLibraryPath_docstring[] = "Set the data file directory"; -static PyObject * smelib_SetLibraryPath(PyObject * self, PyObject *args) +static PyObject *smelib_SetLibraryPath(PyObject *self, PyObject *args) { - char * path; + char *path; IDL_STRING idl_path; - const char * result = NULL; - void * args_c[1]; + const char *result = NULL; + void *args_c[1]; if (!PyArg_ParseTuple(args, "s", &path)) return NULL; - // Create IDL String idl_path.slen = strlen(path); @@ -81,14 +80,12 @@ static PyObject * smelib_SetLibraryPath(PyObject * self, PyObject *args) Py_RETURN_NONE; } - - static char smelib_InputWaveRange_docstring[] = "Read in Wavelength range"; -static PyObject * smelib_InputWaveRange(PyObject * self, PyObject *args) +static PyObject *smelib_InputWaveRange(PyObject *self, PyObject *args) { const int n = 2; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; double wmin, wmax; if (!PyArg_ParseTuple(args, "dd", &wmin, &wmax)) @@ -107,13 +104,12 @@ static PyObject * smelib_InputWaveRange(PyObject * self, PyObject *args) Py_RETURN_NONE; } - static char smelib_SetVWscale_docstring[] = "Set van der Waals scaling factor"; -static PyObject * smelib_SetVWscale(PyObject * self, PyObject *args) +static PyObject *smelib_SetVWscale(PyObject *self, PyObject *args) { const int n = 1; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; double vwscale; if (!PyArg_ParseTuple(args, "d", &vwscale)) @@ -132,11 +128,11 @@ static PyObject * smelib_SetVWscale(PyObject * self, PyObject *args) } static char smelib_SetH2broad_docstring[] = "Set flag for H2 molecule"; -static PyObject * smelib_SetH2broad(PyObject * self, PyObject *args) +static PyObject *smelib_SetH2broad(PyObject *self, PyObject *args) { const int n = 0; - const char * result = NULL; - void ** args_c = NULL; + const char *result = NULL; + void **args_c = NULL; result = SetH2broad(n, args_c); @@ -150,11 +146,11 @@ static PyObject * smelib_SetH2broad(PyObject * self, PyObject *args) } static char smelib_ClearH2broad_docstring[] = "Clear flag for H2 molecule"; -static PyObject * smelib_ClearH2broad(PyObject * self, PyObject *args) +static PyObject *smelib_ClearH2broad(PyObject *self, PyObject *args) { const int n = 0; - const char * result = NULL; - void ** args_c = NULL; + const char *result = NULL; + void **args_c = NULL; result = ClearH2broad(n, args_c); @@ -168,74 +164,74 @@ static PyObject * smelib_ClearH2broad(PyObject * self, PyObject *args) } static char smelib_InputLineList_docstring[] = "Read in line list"; -static PyObject * smelib_InputLineList(PyObject * self, PyObject *args) +static PyObject *smelib_InputLineList(PyObject *self, PyObject *args) { const int n = 3; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; int nlines = 0, nchar = 0; - PyObject * species_obj = NULL, * linelist_obj = NULL; - PyArrayObject * species_array = NULL, *linelist_array = NULL; - IDL_STRING * species = NULL; - char * species_data = NULL; - double * linelist = NULL; - PyArray_Descr * dtype = NULL; - + PyObject *species_obj = NULL, *linelist_obj = NULL; + PyArrayObject *species_array = NULL, *linelist_array = NULL; + IDL_STRING *species = NULL; + char *species_data = NULL; + double *linelist = NULL; if (!PyArg_ParseTuple(args, "OO", &species_obj, &linelist_obj)) return NULL; // Convert to Numpy arrays - species_array = (PyArrayObject *) PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); - linelist_array = (PyArrayObject *) PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + species_array = (PyArrayObject *)PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); + linelist_array = (PyArrayObject *)PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - // Check if that worked - if (species_array == NULL || linelist_array == NULL){ + if (species_array == NULL || linelist_array == NULL) + { goto fail; } // Check dimensions - if (PyArray_NDIM(species_array) != 1){ + if (PyArray_NDIM(species_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected species array of ndim == 1"); goto fail; } - if (PyArray_NDIM(linelist_array) != 2){ + if (PyArray_NDIM(linelist_array) != 2) + { PyErr_SetString(PyExc_ValueError, "Expected linelist of ndim == 2"); goto fail; } // Get sizes nlines = PyArray_DIM(species_array, 0); - dtype = PyArray_DESCR(species_array); - nchar = dtype->elsize; + nchar = PyArray_ITEMSIZE(species_array); - if (PyArray_DIM(linelist_array, 0) != 8){ + if (PyArray_DIM(linelist_array, 0) != 8) + { PyErr_SetString(PyExc_ValueError, "Expected linelist to have 8 values"); goto fail; } - if (PyArray_DIM(linelist_array, 1) != nlines){ + if (PyArray_DIM(linelist_array, 1) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected both arrays to have the same length"); goto fail; } // Get the pointers to pass to SMELIB - linelist = (double*) PyArray_DATA(linelist_array); - species_data = (char*) PyArray_DATA(species_array); - species = (IDL_STRING *) malloc(nlines * sizeof(IDL_STRING)); + linelist = (double *)PyArray_DATA(linelist_array); + species_data = (char *)PyArray_DATA(species_array); + species = (IDL_STRING *)malloc(nlines * sizeof(IDL_STRING)); for (int i = 0; i < nlines; i++) { species[i].slen = nchar; - species[i].s = &species_data[nchar*i]; + species[i].s = &(species_data[nchar * i]); species[i].stype = 0; } - + args_c[0] = &nlines; args_c[1] = species; args_c[2] = linelist; result = InputLineList(n, args_c); - free(species); Py_DECREF(species_array); Py_DECREF(linelist_array); @@ -254,22 +250,21 @@ static PyObject * smelib_InputLineList(PyObject * self, PyObject *args) return NULL; } - static char smelib_OutputLineList_docstring[] = "Return line list"; -static PyObject * smelib_OutputLineList(PyObject * self, PyObject *args) +static PyObject *smelib_OutputLineList(PyObject *self, PyObject *args) { const int n = 2; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; int nlines; - double * linelist = NULL; - PyArrayObject * linelist_array; + double *linelist = NULL; + PyArrayObject *linelist_array; nlines = GetNLINES(); npy_intp dims[2] = {nlines, 6}; - linelist_array = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); - linelist = (double*) PyArray_DATA(linelist_array); + linelist_array = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); + linelist = (double *)PyArray_DATA(linelist_array); args_c[0] = &nlines; args_c[1] = linelist; @@ -277,85 +272,90 @@ static PyObject * smelib_OutputLineList(PyObject * self, PyObject *args) if (result != NULL && result[0] != OK_response) { - Py_DecRef((PyObject*)linelist_array); + Py_DecRef((PyObject *)linelist_array); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) linelist_array; + return (PyObject *)linelist_array; } static char smelib_UpdateLineList_docstring[] = "Change line list parameters"; -static PyObject * smelib_UpdateLineList(PyObject * self, PyObject *args) +static PyObject *smelib_UpdateLineList(PyObject *self, PyObject *args) { const int n = 4; - const char * result = NULL; - void * args_c[n]; - int nlines, nchar; - double * linelist = NULL; - IDL_STRING * species = NULL; - short * index = NULL; - PyObject * linelist_obj = NULL, * species_obj = NULL, * index_obj = NULL; - PyArrayObject * linelist_array = NULL, * species_array = NULL, * index_array = NULL; - char * species_data = NULL; - PyArray_Descr * dtype = NULL; - - + const char *result = NULL; + void *args_c[n]; + short nlines; + int nchar; + double *linelist = NULL; + IDL_STRING *species = NULL; + short *index = NULL; + PyObject *linelist_obj = NULL, *species_obj = NULL, *index_obj = NULL; + PyArrayObject *linelist_array = NULL, *species_array = NULL, *index_array = NULL; + char *species_data = NULL; + if (!PyArg_ParseTuple(args, "OOO", &species_obj, &linelist_obj, &index_obj)) return NULL; // Convert to Numpy arrays - species_array = (PyArrayObject *) PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); - linelist_array = (PyArrayObject *) PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - index_array = (PyArrayObject *) PyArray_FROM_OTF(index_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); + species_array = (PyArrayObject *)PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); + linelist_array = (PyArrayObject *)PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + index_array = (PyArrayObject *)PyArray_FROM_OTF(index_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); - if (species_array == NULL || linelist_array == NULL || index_array == NULL){ + if (species_array == NULL || linelist_array == NULL || index_array == NULL) + { goto fail; } - // Check dimensions - if (PyArray_NDIM(species_array) != 1){ + // Check dimensions + if (PyArray_NDIM(species_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected species array of ndim == 1"); goto fail; } - if (PyArray_NDIM(linelist_array) != 2){ + if (PyArray_NDIM(linelist_array) != 2) + { PyErr_SetString(PyExc_ValueError, "Expected linelist of ndim == 2"); goto fail; } - if (PyArray_NDIM(index_array) != 1){ + if (PyArray_NDIM(index_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected index array of ndim == 1"); goto fail; } // Get sizes nlines = PyArray_DIM(species_array, 0); - dtype = PyArray_DESCR(species_array); - nchar = dtype->elsize; + nchar = PyArray_ITEMSIZE(species_array); // Check sizes - if (PyArray_DIM(linelist_array, 0) != 8){ + if (PyArray_DIM(linelist_array, 0) != 8) + { PyErr_SetString(PyExc_ValueError, "Expected linelist to have 8 values"); goto fail; } - if (PyArray_DIM(linelist_array, 1) != nlines){ + if (PyArray_DIM(linelist_array, 1) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected all arrays to have the same length"); goto fail; } - if (PyArray_DIM(index_array, 0) != nlines){ + if (PyArray_DIM(index_array, 0) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected all arrays to have the same length"); goto fail; } // Get the pointers to pass to SMELIB - linelist = (double*) PyArray_DATA(linelist_array); - species_data = (char*) PyArray_DATA(species_array); - index = (short *) PyArray_DATA(index_array); - species = (IDL_STRING *) malloc(nlines * sizeof(IDL_STRING)); + linelist = (double *)PyArray_DATA(linelist_array); + species_data = (char *)PyArray_DATA(species_array); + index = (short *)PyArray_DATA(index_array); + species = (IDL_STRING *)malloc(nlines * sizeof(IDL_STRING)); for (int i = 0; i < nlines; i++) { species[i].slen = nchar; - species[i].s = &species_data[nchar*i]; + species[i].s = &species_data[nchar * i]; species[i].stype = 0; } @@ -386,84 +386,96 @@ static PyObject * smelib_UpdateLineList(PyObject * self, PyObject *args) } static char smelib_InputModel_docstring[] = "Read in model atmosphere"; -static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *kwds) +static PyObject *smelib_InputModel(PyObject *self, PyObject *args, PyObject *kwds) { int n = 14; - void * args_c[14]; - const char * result = NULL; + void *args_c[14]; + const char *result = NULL; double teff, grav, wlstd, radius = NAN; - char * motype; + char *motype; IDL_STRING motype_idl; short nrhox; - PyObject * opflag_obj = NULL, *depth_obj = NULL, *temp_obj = NULL; - PyObject * xne_obj = NULL, *xna_obj = NULL, *rho_obj = NULL, *vt_obj = NULL; - PyObject * height_obj = NULL; + PyObject *opflag_obj = NULL, *depth_obj = NULL, *temp_obj = NULL; + PyObject *xne_obj = NULL, *xna_obj = NULL, *rho_obj = NULL, *vt_obj = NULL; + PyObject *height_obj = NULL; - PyArrayObject * opflag_arr = NULL, *depth_arr = NULL, *temp_arr = NULL; - PyArrayObject * xne_arr = NULL, *xna_arr = NULL, *rho_arr = NULL, *vt_arr = NULL; - PyArrayObject * height_arr = NULL; + PyArrayObject *opflag_arr = NULL, *depth_arr = NULL, *temp_arr = NULL; + PyArrayObject *xne_arr = NULL, *xna_arr = NULL, *rho_arr = NULL, *vt_arr = NULL; + PyArrayObject *height_arr = NULL; // Need to make this constant because C++ needs it // but we cast to non constant and trust Python - static const char * keywords[] = {"teff", "grav", "wlstd", "motype", "opflag", - "depth", "temp", "xne", "xna", "rho", "vt", "radius", "height", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "dddsOOOOOOO|dO", const_cast(keywords), - &teff, &grav, &wlstd, &motype, &opflag_obj, &depth_obj, &temp_obj, - &xne_obj, &xna_obj, &rho_obj, &vt_obj, &radius, &height_obj)) + static const char *keywords[] = {"teff", "grav", "wlstd", "motype", "opflag", + "depth", "temp", "xne", "xna", "rho", "vt", "radius", "height", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "dddsOOOOOOO|dO", const_cast(keywords), + &teff, &grav, &wlstd, &motype, &opflag_obj, &depth_obj, &temp_obj, + &xne_obj, &xna_obj, &rho_obj, &vt_obj, &radius, &height_obj)) return NULL; // Convert to Numpy arrays - opflag_arr = (PyArrayObject *) PyArray_FROM_OTF(opflag_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); - depth_arr = (PyArrayObject *) PyArray_FROM_OTF(depth_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - temp_arr = (PyArrayObject *) PyArray_FROM_OTF(temp_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - xna_arr = (PyArrayObject *) PyArray_FROM_OTF(xna_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - xne_arr = (PyArrayObject *) PyArray_FROM_OTF(xne_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - rho_arr = (PyArrayObject *) PyArray_FROM_OTF(rho_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - vt_arr = (PyArrayObject *) PyArray_FROM_OTF(vt_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + opflag_arr = (PyArrayObject *)PyArray_FROM_OTF(opflag_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); + depth_arr = (PyArrayObject *)PyArray_FROM_OTF(depth_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + temp_arr = (PyArrayObject *)PyArray_FROM_OTF(temp_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + xna_arr = (PyArrayObject *)PyArray_FROM_OTF(xna_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + xne_arr = (PyArrayObject *)PyArray_FROM_OTF(xne_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + rho_arr = (PyArrayObject *)PyArray_FROM_OTF(rho_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + vt_arr = (PyArrayObject *)PyArray_FROM_OTF(vt_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); if (opflag_arr == NULL || depth_arr == NULL || temp_arr == NULL || xna_arr == NULL || - xne_arr == NULL || rho_arr == NULL || vt_arr == NULL){ - goto fail; - } + xne_arr == NULL || rho_arr == NULL || vt_arr == NULL) + { + goto fail; + } // Only if given - if (height_obj != NULL && height_obj != Py_None){ - height_arr = (PyArrayObject *) PyArray_FROM_OTF(height_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (height_arr == NULL){ + if (height_obj != NULL && height_obj != Py_None) + { + height_arr = (PyArrayObject *)PyArray_FROM_OTF(height_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (height_arr == NULL) + { goto fail; } } - if (PyArray_NDIM(opflag_arr) != 1){ + if (PyArray_NDIM(opflag_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected opflag array of ndim == 1"); goto fail; } - if (PyArray_NDIM(depth_arr) != 1){ + if (PyArray_NDIM(depth_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected depth of ndim == 1"); goto fail; } - if (PyArray_NDIM(temp_arr) != 1){ + if (PyArray_NDIM(temp_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected temp array of ndim == 1"); goto fail; } - if (PyArray_NDIM(xna_arr) != 1){ + if (PyArray_NDIM(xna_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected XNA array of ndim == 1"); goto fail; } - if (PyArray_NDIM(xne_arr) != 1){ + if (PyArray_NDIM(xne_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected XNE array of ndim == 1"); goto fail; } - if (PyArray_NDIM(rho_arr) != 1){ + if (PyArray_NDIM(rho_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected rho array of ndim == 1"); goto fail; } - if (PyArray_NDIM(vt_arr) != 1){ + if (PyArray_NDIM(vt_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected v_turb array of ndim == 1"); goto fail; } - if (height_arr != NULL){ - if (PyArray_NDIM(height_arr) != 1){ + if (height_arr != NULL) + { + if (PyArray_NDIM(height_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected height array of ndim == 1"); goto fail; } @@ -473,36 +485,45 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k nrhox = PyArray_DIM(depth_arr, 0); // Check size - if (PyArray_DIM(opflag_arr, 0) != 20){ + if (PyArray_DIM(opflag_arr, 0) != 20) + { PyErr_SetString(PyExc_ValueError, "Expected opflag array of size 20"); goto fail; } - if (PyArray_DIM(depth_arr, 0) != nrhox){ + if (PyArray_DIM(depth_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected depth of the same size"); goto fail; } - if (PyArray_DIM(temp_arr, 0) != nrhox){ + if (PyArray_DIM(temp_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected temp array of the same size"); goto fail; } - if (PyArray_DIM(xna_arr, 0) != nrhox){ + if (PyArray_DIM(xna_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected XNA array of the same size"); goto fail; } - if (PyArray_DIM(xne_arr, 0) != nrhox){ + if (PyArray_DIM(xne_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected XNE array of the same size"); goto fail; } - if (PyArray_DIM(rho_arr, 0) != nrhox){ + if (PyArray_DIM(rho_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected rho array of the same size"); goto fail; } - if (PyArray_DIM(vt_arr, 0) != nrhox){ + if (PyArray_DIM(vt_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected v_turb array of the same size"); goto fail; } - if (height_arr != NULL){ - if (PyArray_DIM(height_arr, 0) != nrhox){ + if (height_arr != NULL) + { + if (PyArray_DIM(height_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected height array of the same size"); goto fail; } @@ -513,8 +534,10 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k motype_idl.slen = strlen(motype); motype_idl.stype = 0; - if (strncmp(motype, "SPH", 3) == 0){ - if (isnan(radius) || height_arr == NULL){ + if (strcmp(motype, "SPH") == 0) + { + if (isnan(radius) || height_arr == NULL) + { PyErr_SetString(PyExc_ValueError, "Model type is SPH but no height and/or radius are given"); goto fail; } @@ -524,28 +547,30 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k args_c[3] = &wlstd; args_c[4] = &motype_idl; args_c[5] = &radius; - args_c[6] = (short*) PyArray_DATA(opflag_arr); - args_c[7] = (double*) PyArray_DATA(depth_arr); - args_c[8] = (double*) PyArray_DATA(temp_arr); - args_c[9] = (double*) PyArray_DATA(xne_arr); - args_c[10] = (double*) PyArray_DATA(xna_arr); - args_c[11] = (double*) PyArray_DATA(rho_arr); - args_c[12] = (double*) PyArray_DATA(vt_arr); - args_c[13] = (double*) PyArray_DATA(height_arr); + args_c[6] = (short *)PyArray_DATA(opflag_arr); + args_c[7] = (double *)PyArray_DATA(depth_arr); + args_c[8] = (double *)PyArray_DATA(temp_arr); + args_c[9] = (double *)PyArray_DATA(xne_arr); + args_c[10] = (double *)PyArray_DATA(xna_arr); + args_c[11] = (double *)PyArray_DATA(rho_arr); + args_c[12] = (double *)PyArray_DATA(vt_arr); + args_c[13] = (double *)PyArray_DATA(height_arr); n = 14; - } else { + } + else + { args_c[0] = &nrhox; args_c[1] = &teff; args_c[2] = &grav; args_c[3] = &wlstd; args_c[4] = &motype_idl; - args_c[5] = (short*) PyArray_DATA(opflag_arr); - args_c[6] = (double*) PyArray_DATA(depth_arr); - args_c[7] = (double*) PyArray_DATA(temp_arr); - args_c[8] = (double*) PyArray_DATA(xne_arr); - args_c[9] = (double*) PyArray_DATA(xna_arr); - args_c[10] = (double*) PyArray_DATA(rho_arr); - args_c[11] = (double*) PyArray_DATA(vt_arr); + args_c[5] = (short *)PyArray_DATA(opflag_arr); + args_c[6] = (double *)PyArray_DATA(depth_arr); + args_c[7] = (double *)PyArray_DATA(temp_arr); + args_c[8] = (double *)PyArray_DATA(xne_arr); + args_c[9] = (double *)PyArray_DATA(xna_arr); + args_c[10] = (double *)PyArray_DATA(rho_arr); + args_c[11] = (double *)PyArray_DATA(vt_arr); n = 12; } @@ -581,44 +606,48 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k } static char smelib_InputDepartureCoefficients_docstring[] = "Input Departure coefficients"; -static PyObject * smelib_InputDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_InputDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; int linenumber; short nrhox; - PyObject * bmatrix_obj = NULL; - PyArrayObject * bmatrix_arr = NULL; + PyObject *bmatrix_obj = NULL; + PyArrayObject *bmatrix_arr = NULL; if (!PyArg_ParseTuple(args, "Oi", &bmatrix_obj, &linenumber)) return NULL; - bmatrix_arr = (PyArrayObject *) PyArray_FROM_OTF(bmatrix_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + bmatrix_arr = (PyArrayObject *)PyArray_FROM_OTF(bmatrix_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (bmatrix_arr == NULL){ + if (bmatrix_arr == NULL) + { return NULL; } nrhox = GetNRHOX(); - if (PyArray_NDIM(bmatrix_arr) != 2){ + if (PyArray_NDIM(bmatrix_arr) != 2) + { Py_XDECREF(bmatrix_arr); PyErr_SetString(PyExc_ValueError, "Expected bmatrix with ndim == 2"); return NULL; } - if (PyArray_DIM(bmatrix_arr, 0) != 2){ + if (PyArray_DIM(bmatrix_arr, 1) != 2) + { Py_XDECREF(bmatrix_arr); - PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (2, nrhox)"); + PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (nrhox, 2)"); return NULL; } - if (PyArray_DIM(bmatrix_arr, 1) != nrhox){ + if (PyArray_DIM(bmatrix_arr, 0) != nrhox) + { Py_XDECREF(bmatrix_arr); - PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (2, nrhox)"); + PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (nrhox, 2)"); return NULL; } - args_c[0] = (double*) PyArray_DATA(bmatrix_arr); + args_c[0] = (double *)PyArray_DATA(bmatrix_arr); args_c[1] = &linenumber; result = InputDepartureCoefficients(n, args_c); @@ -634,24 +663,23 @@ static PyObject * smelib_InputDepartureCoefficients(PyObject * self, PyObject *a } static char smelib_GetDepartureCoefficients_docstring[] = "Get NLTE b's for specific line"; -static PyObject * smelib_GetDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_GetDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 3; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; int nrhox, linenumber; - PyArrayObject * bmatrix_arr; - double * bmatrix_data; + PyArrayObject *bmatrix_arr; + double *bmatrix_data; - if (!PyArg_ParseTuple(args, "i", &linenumber)) return NULL; nrhox = GetNRHOX(); - npy_intp dims[2] = {2, nrhox}; - bmatrix_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); - bmatrix_data = (double*) PyArray_DATA(bmatrix_arr); + npy_intp dims[2] = {2, nrhox}; + bmatrix_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); + bmatrix_data = (double *)PyArray_DATA(bmatrix_arr); args_c[0] = bmatrix_data; args_c[1] = &nrhox; @@ -660,20 +688,20 @@ static PyObject * smelib_GetDepartureCoefficients(PyObject * self, PyObject *arg if (result != NULL && result[0] != OK_response) { - Py_DecRef((PyObject*)bmatrix_arr); + Py_DecRef((PyObject *)bmatrix_arr); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) bmatrix_arr; + return (PyObject *)bmatrix_arr; } static char smelib_ResetDepartureCoefficients_docstring[] = "Reset to LTE"; -static PyObject * smelib_ResetDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_ResetDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 0; - void ** args_c = NULL; - const char * result = NULL; + void **args_c = NULL; + const char *result = NULL; result = ResetDepartureCoefficients(n, args_c); @@ -686,31 +714,34 @@ static PyObject * smelib_ResetDepartureCoefficients(PyObject * self, PyObject *a } static char smelib_InputAbund_docstring[] = "Read in abundances"; -static PyObject * smelib_InputAbund(PyObject * self, PyObject *args) +static PyObject *smelib_InputAbund(PyObject *self, PyObject *args) { const int n = 1; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; - PyObject * abund_obj = NULL; - PyArrayObject * abund_arr = NULL; + PyObject *abund_obj = NULL; + PyArrayObject *abund_arr = NULL; if (!PyArg_ParseTuple(args, "O", &abund_obj)) return NULL; - abund_arr = (PyArrayObject*) PyArray_FROM_OTF(abund_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + abund_arr = (PyArrayObject *)PyArray_FROM_OTF(abund_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (abund_arr == NULL){ + if (abund_arr == NULL) + { return NULL; } - if (PyArray_NDIM(abund_arr) != 1){ + if (PyArray_NDIM(abund_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected abundance array with ndim == 1"); Py_XDECREF(abund_arr); return NULL; } - if (PyArray_DIM(abund_arr, 0) != 99){ + if (PyArray_DIM(abund_arr, 0) != 99) + { PyErr_SetString(PyExc_ValueError, "Expected abundance array with size 99"); Py_XDECREF(abund_arr); return NULL; @@ -729,13 +760,12 @@ static PyObject * smelib_InputAbund(PyObject * self, PyObject *args) Py_RETURN_NONE; } - static char smelib_Opacity_docstring[] = "Calculate opacities"; -static PyObject * smelib_Opacity(PyObject * self, PyObject *args) +static PyObject *smelib_Opacity(PyObject *self, PyObject *args) { const int n = 0; - void ** args_c = NULL; - const char * result = NULL; + void **args_c = NULL; + const char *result = NULL; result = Opacity(n, args_c); @@ -748,76 +778,102 @@ static PyObject * smelib_Opacity(PyObject * self, PyObject *args) } static char smelib_GetOpacity_docstring[] = "Returns specific cont. opacity"; -static PyObject * smelib_GetOpacity(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_GetOpacity(PyObject *self, PyObject *args, PyObject *kwds) { int n = 5; - void * args_c[5]; - const char * result = NULL; - char * choice = NULL, * species=NULL, * key=NULL; + void *args_c[5]; + const char *result = NULL; + char *choice = NULL, *species = NULL, *key = NULL; short number = -100; short length; IDL_STRING species_idl, key_idl; - PyArrayObject * arr; + PyArrayObject *arr; - static const char * keywords[] = {"flag", "species", "key", NULL}; + static const char *keywords[] = {"flag", "species", "key", NULL}; if (!PyArg_ParseTupleAndKeywords(args, kwds, "s|ss", const_cast(keywords), &choice)) return NULL; - if (strcmp(choice, "COPSTD") == 0) number = -3; - if (strcmp(choice, "COPRED") == 0) number = -2; - if (strcmp(choice, "COPBLU") == 0) number = -1; - if (strcmp(choice, "AHYD") == 0) number = 0; - if (strcmp(choice, "AH2P") == 0) number = 1; - if (strcmp(choice, "AHMIN") == 0) number = 2; - if (strcmp(choice, "SIGH") == 0) number = 3; - if (strcmp(choice, "AHE1") == 0) number = 4; - if (strcmp(choice, "AHE2") == 0) number = 5; - if (strcmp(choice, "AHEMIN") == 0) number = 6; - if (strcmp(choice, "SIGHE") == 0) number = 7; - if (strcmp(choice, "ACOOL") == 0) number = 8; - if (strcmp(choice, "ALUKE") == 0) number = 9; - if (strcmp(choice, "AHOT") == 0) number = 10; - if (strcmp(choice, "SIGEL") == 0) number = 11; - if (strcmp(choice, "SIGH2") == 0) number = 12; - if (number == -100){ + if (strcmp(choice, "COPSTD") == 0) + number = -3; + if (strcmp(choice, "COPRED") == 0) + number = -2; + if (strcmp(choice, "COPBLU") == 0) + number = -1; + if (strcmp(choice, "AHYD") == 0) + number = 0; + if (strcmp(choice, "AH2P") == 0) + number = 1; + if (strcmp(choice, "AHMIN") == 0) + number = 2; + if (strcmp(choice, "SIGH") == 0) + number = 3; + if (strcmp(choice, "AHE1") == 0) + number = 4; + if (strcmp(choice, "AHE2") == 0) + number = 5; + if (strcmp(choice, "AHEMIN") == 0) + number = 6; + if (strcmp(choice, "SIGHE") == 0) + number = 7; + if (strcmp(choice, "ACOOL") == 0) + number = 8; + if (strcmp(choice, "ALUKE") == 0) + number = 9; + if (strcmp(choice, "AHOT") == 0) + number = 10; + if (strcmp(choice, "SIGEL") == 0) + number = 11; + if (strcmp(choice, "SIGH2") == 0) + number = 12; + if (number == -100) + { PyErr_SetString(PyExc_ValueError, "Unrecognized Opacity option"); return NULL; } - if (species != NULL){ + if (species != NULL) + { species_idl.slen = strlen(species); species_idl.s = species; species_idl.stype = 0; } - if (key != NULL){ + if (key != NULL) + { key_idl.slen = strlen(key); key_idl.s = key; key_idl.stype = 0; } - - if (number == 8){ - if (species == NULL || key == NULL){ + + if (number == 8) + { + if (species == NULL || key == NULL) + { PyErr_SetString(PyExc_ValueError, "Both species and key keywords need to be set for flag 'ACOOL'"); return NULL; } - n=5; + n = 5; args_c[3] = &species_idl; args_c[4] = &key_idl; - } else if (number == 9){ - if (species == NULL){ + } + else if (number == 9) + { + if (species == NULL) + { PyErr_SetString(PyExc_ValueError, "Species needs to be set for flag 'ALUKE'"); return NULL; } - n=4; + n = 4; args_c[3] = &species_idl; - } else { + } + else + { n = 3; } length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &number; args_c[1] = &length; @@ -825,23 +881,21 @@ static PyObject * smelib_GetOpacity(PyObject * self, PyObject *args, PyObject * result = GetOpacity(n, args_c); - if (result != NULL && result[0] != OK_response) { Py_DECREF(arr); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } - static char smelib_Ionization_docstring[] = "Perform EOS calculations"; -static PyObject * smelib_Ionization(PyObject * self, PyObject *args) +static PyObject *smelib_Ionization(PyObject *self, PyObject *args) { const int n = 1; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short flag = 0; if (!PyArg_ParseTuple(args, "h", &flag)) @@ -858,18 +912,18 @@ static PyObject * smelib_Ionization(PyObject * self, PyObject *args) } static char smelib_GetDensity_docstring[] = "Returns density in g/cm^3"; -static PyObject * smelib_GetDensity(PyObject * self, PyObject *args) +static PyObject *smelib_GetDensity(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -881,22 +935,22 @@ static PyObject * smelib_GetDensity(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNatom_docstring[] = "Returns atomic number density"; -static PyObject * smelib_GetNatom(PyObject * self, PyObject *args) +static PyObject *smelib_GetNatom(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -908,22 +962,22 @@ static PyObject * smelib_GetNatom(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNelec_docstring[] = "Returns electron number density"; -static PyObject * smelib_GetNelec(PyObject * self, PyObject *args) +static PyObject *smelib_GetNelec(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -935,69 +989,76 @@ static PyObject * smelib_GetNelec(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_Transf_docstring[] = "Computes spectral synthesis"; -static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_Transf(PyObject *self, PyObject *args, PyObject *kwds) { const int n = 12; - void * args_c[n]; - const char * result = NULL; - + void *args_c[n]; + const char *result = NULL; + short nmu, keep_lineop = 1, long_continuum = 1; int nwmax = 40000, nw = 0; double accrt = 1e-4, accwi = 3e-3; npy_intp dims[1]; npy_intp dims2[2]; - PyObject * mu_obj = NULL, * wave_obj = NULL; - PyObject * return_tuple = NULL; + PyObject *mu_obj = NULL, *wave_obj = NULL; + PyObject *return_tuple = NULL; - PyArrayObject * mu_arr = NULL, * cint_arr = NULL, * cintr_arr = NULL; - PyArrayObject * wave_arr = NULL, * sint_arr = NULL; + PyArrayObject *mu_arr = NULL, *cint_arr = NULL, *cintr_arr = NULL; + PyArrayObject *wave_arr = NULL, *sint_arr = NULL; - static const char * keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), - &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) + static const char *keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), + &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) return NULL; - mu_arr = (PyArrayObject*) PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (mu_arr == NULL) goto fail; + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; - if (PyArray_NDIM(mu_arr) != 1){ + if (PyArray_NDIM(mu_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected mu array of ndim == 1"); goto fail; } - if (wave_obj != NULL && wave_obj != Py_None){ + if (wave_obj != NULL && wave_obj != Py_None) + { // Reuse wavelength grid - wave_arr = (PyArrayObject*) PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (wave_arr == NULL) goto fail; + wave_arr = (PyArrayObject *)PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (wave_arr == NULL) + goto fail; - if (PyArray_NDIM(wave_arr) != 1){ + if (PyArray_NDIM(wave_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected wavelength array of ndim == 1"); goto fail; } nw = PyArray_DIM(wave_arr, 0); nwmax = nw; - } else { + } + else + { // Create a new wavelength grid nw = 0; dims[0] = nwmax; - wave_arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + wave_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); } nmu = PyArray_DIM(mu_arr, 0); dims[0] = nmu; - cintr_arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + cintr_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); dims2[0] = nwmax; dims2[1] = nmu; - cint_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims2, NPY_DOUBLE); - sint_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims2, NPY_DOUBLE); + cint_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims2, NPY_DOUBLE); + sint_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims2, NPY_DOUBLE); args_c[0] = &nmu; args_c[1] = PyArray_DATA(mu_arr); @@ -1011,7 +1072,7 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds args_c[9] = &accwi; args_c[10] = &keep_lineop; args_c[11] = &long_continuum; - + result = Transf(n, args_c); if (result != NULL && result[0] != OK_response) @@ -1024,8 +1085,8 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds Py_DECREF(cintr_arr); // return nw, wave, sint_arr, cint_arr - return_tuple = Py_BuildValue("iOOO", nw, (PyObject*) wave_arr, - (PyObject*) sint_arr, (PyObject *) cint_arr); + return_tuple = Py_BuildValue("iOOO", nw, (PyObject *)wave_arr, + (PyObject *)sint_arr, (PyObject *)cint_arr); return return_tuple; fail: @@ -1038,27 +1099,29 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds } static char smelib_CentralDepth_docstring[] = "Computes line central depths"; -static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_CentralDepth(PyObject *self, PyObject *args, PyObject *kwds) { const int n = 5; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[1]; int nmu, nwsize; double accrt = 1e-4; - PyObject * mu_obj = NULL; - PyArrayObject * mu_arr = NULL, * table_arr = NULL; + PyObject *mu_obj = NULL; + PyArrayObject *mu_arr = NULL, *table_arr = NULL; - static const char * keywords[] = {"mu", "accrt", NULL}; + static const char *keywords[] = {"mu", "accrt", NULL}; if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|d", const_cast(keywords), - &mu_obj, &accrt)) + &mu_obj, &accrt)) return NULL; - mu_arr = (PyArrayObject *) PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (mu_arr == NULL) goto fail; + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; - if (PyArray_NDIM(mu_arr) != 0){ + if (PyArray_NDIM(mu_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected mu array with ndim == 1"); goto fail; } @@ -1067,21 +1130,21 @@ static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject nwsize = GetNLINES(); dims[0] = nwsize; - table_arr = (PyArrayObject *) PyArray_SimpleNew(1, dims, NPY_FLOAT); - + table_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_FLOAT); + args_c[0] = &nmu; args_c[1] = PyArray_DATA(mu_arr); args_c[2] = &nwsize; args_c[3] = PyArray_DATA(table_arr); args_c[4] = &accrt; result = CentralDepth(n, args_c); - + if (result != NULL && result[0] != OK_response) { PyErr_SetString(PyExc_RuntimeError, result); goto fail; } - return (PyObject *) table_arr; + return (PyObject *)table_arr; fail: Py_XDECREF(mu_arr); @@ -1090,27 +1153,27 @@ static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject } static char smelib_GetLineOpacity_docstring[] = "Returns specific line opacity"; -static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) +static PyObject *smelib_GetLineOpacity(PyObject *self, PyObject *args) { const int n = 7; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[1]; short depth; double wave; - PyObject * return_tuple; - PyArrayObject * lop=NULL, *cop=NULL, *scr=NULL, *tsf=NULL,*csf=NULL; + PyObject *return_tuple; + PyArrayObject *lop = NULL, *cop = NULL, *scr = NULL, *tsf = NULL, *csf = NULL; if (!PyArg_ParseTuple(args, "d", &wave)) return NULL; depth = GetNRHOX(); dims[0] = depth; - lop = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - cop = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - scr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - tsf = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - csf = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + lop = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + cop = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + scr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + tsf = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + csf = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); // wave, nmu, lop, cop, scr, tsf, csf, args_c[0] = &wave; @@ -1121,7 +1184,7 @@ static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) args_c[5] = PyArray_DATA(tsf); args_c[6] = PyArray_DATA(csf); result = GetLineOpacity(n, args_c); - + if (result != NULL && result[0] != OK_response) { Py_DECREF(lop); @@ -1133,26 +1196,26 @@ static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) return NULL; } - return_tuple = Py_BuildValue("OOOOO", (PyObject*) lop, (PyObject*) cop, - (PyObject*) scr, (PyObject*) tsf, (PyObject*) csf); + return_tuple = Py_BuildValue("OOOOO", (PyObject *)lop, (PyObject *)cop, + (PyObject *)scr, (PyObject *)tsf, (PyObject *)csf); return return_tuple; } static char smelib_GetLineRange_docstring[] = "Get validity range for every line"; -static PyObject * smelib_GetLineRange(PyObject * self, PyObject *args) +static PyObject *smelib_GetLineRange(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[2]; int n_lines; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; n_lines = GetNLINES(); dims[0] = n_lines; dims[1] = 2; - arr = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); args_c[0] = PyArray_DATA(arr); args_c[1] = &n_lines; @@ -1165,23 +1228,23 @@ static PyObject * smelib_GetLineRange(PyObject * self, PyObject *args) return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNLTEflags_docstring[] = "Get line list NLTE flags"; -static PyObject * smelib_GetNLTEflags(PyObject * self, PyObject *args) +static PyObject *smelib_GetNLTEflags(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[2]; int n_lines; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; n_lines = GetNLINES(); dims[0] = n_lines; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_SHORT); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_SHORT); args_c[0] = PyArray_DATA(arr); args_c[1] = &n_lines; @@ -1194,7 +1257,106 @@ static PyObject * smelib_GetNLTEflags(PyObject * self, PyObject *args) return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; +} + +static char smelib_ContributionFunctions_docstring[] = "Compute contribution functions."; +static PyObject *smelib_ContributionFunctions(PyObject *self, PyObject *args, PyObject *kwds) +{ + /* parse Python arguments here — same signature SME expects: + int n_mu, double *mu, int nw_avail, double acc_rt, etc. */ + + const int n = 8; + void *args_c[n]; + const char *result = NULL; + + /* allocate NumPy arrays for the output */ + short nmu, keep_lineop = 1, long_continuum = 1; + double accrt = 1e-4, accwi = 3e-3; + int nw = 0, nrhox = GetNRHOX(), nwmax = 40000; + + // npy_intp dims[1], dims2[2], dims3[3]; + npy_intp dims3[3]; + + PyObject *mu_obj = NULL, *wave_obj = NULL; + PyArrayObject *mu_arr = NULL; + PyArrayObject *wave_arr = NULL; + PyArrayObject *table_arr = NULL, *ctable_arr = NULL; + PyObject *ret_tuple = NULL; + + static const char *keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), + &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) + return NULL; + + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; + + nmu = PyArray_DIM(mu_arr, 0); + + if (PyArray_NDIM(mu_arr) != 1) + { + PyErr_SetString(PyExc_ValueError, "Expected mu array of ndim == 1"); + goto fail; + } + + if (wave_obj != NULL && wave_obj != Py_None) + { + // Reuse wavelength grid + wave_arr = (PyArrayObject *)PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (wave_arr == NULL) + goto fail; + + if (PyArray_NDIM(wave_arr) != 1) + { + PyErr_SetString(PyExc_ValueError, "Expected wavelength array of ndim == 1"); + goto fail; + } + + nw = PyArray_DIM(wave_arr, 0); + nwmax = nw; + } + else + { + goto fail; + // // Create a new wavelength grid + // nw = 0; + // dims[0] = nwmax; + // wave_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + } + + // dims2[0] = nw; + // dims2[1] = nrhox; + dims3[0] = nwmax; + dims3[1] = nmu; + dims3[2] = nrhox; + table_arr = (PyArrayObject *)PyArray_SimpleNew(3, dims3, NPY_DOUBLE); + ctable_arr = (PyArrayObject *)PyArray_SimpleNew(3, dims3, NPY_DOUBLE); + + args_c[0] = &nmu; + args_c[1] = PyArray_DATA(mu_arr); + args_c[2] = &nw; + args_c[3] = &nw; + args_c[4] = PyArray_DATA(wave_arr); + args_c[5] = PyArray_DATA(table_arr); + args_c[6] = PyArray_DATA(ctable_arr); + args_c[7] = &long_continuum; + + result = Contribution_functions(n, args_c); + if (result != NULL && result[0] != OK_response) + { + PyErr_SetString(PyExc_RuntimeError, result); + goto fail; + } + ret_tuple = PyTuple_New(2); + PyTuple_SET_ITEM(ret_tuple, 0, (PyObject *)table_arr); + PyTuple_SET_ITEM(ret_tuple, 1, (PyObject *)ctable_arr); + return ret_tuple; + /* return the NumPy arrays in a tuple */ +fail: +return NULL; + } static PyMethodDef module_methods[] = { @@ -1209,35 +1371,34 @@ static PyMethodDef module_methods[] = { {"InputLineList", smelib_InputLineList, METH_VARARGS, smelib_InputLineList_docstring}, {"OutputLineList", smelib_OutputLineList, METH_NOARGS, smelib_OutputLineList_docstring}, {"UpdateLineList", smelib_UpdateLineList, METH_VARARGS, smelib_UpdateLineList_docstring}, - {"InputModel", (PyCFunction)(void(*)(void))smelib_InputModel, METH_VARARGS|METH_KEYWORDS, smelib_InputModel_docstring}, + {"InputModel", (PyCFunction)(void (*)(void))smelib_InputModel, METH_VARARGS | METH_KEYWORDS, smelib_InputModel_docstring}, {"InputDepartureCoefficients", smelib_InputDepartureCoefficients, METH_VARARGS, smelib_InputDepartureCoefficients_docstring}, {"GetDepartureCoefficients", smelib_GetDepartureCoefficients, METH_VARARGS, smelib_GetDepartureCoefficients_docstring}, {"ResetDepartureCoefficients", smelib_ResetDepartureCoefficients, METH_NOARGS, smelib_ResetDepartureCoefficients_docstring}, {"InputAbund", smelib_InputAbund, METH_VARARGS, smelib_InputAbund_docstring}, {"Opacity", smelib_Opacity, METH_NOARGS, smelib_Opacity_docstring}, - {"GetOpacity", (PyCFunction)(void(*)(void))smelib_GetOpacity, METH_VARARGS|METH_KEYWORDS, smelib_GetOpacity_docstring}, + {"GetOpacity", (PyCFunction)(void (*)(void))smelib_GetOpacity, METH_VARARGS | METH_KEYWORDS, smelib_GetOpacity_docstring}, {"Ionization", smelib_Ionization, METH_VARARGS, smelib_Ionization_docstring}, {"GetDensity", smelib_GetDensity, METH_NOARGS, smelib_GetDensity_docstring}, {"GetNatom", smelib_GetNatom, METH_NOARGS, smelib_GetNatom_docstring}, {"GetNelec", smelib_GetNelec, METH_NOARGS, smelib_GetNelec_docstring}, - {"Transf", (PyCFunction)(void(*)(void))smelib_Transf, METH_VARARGS|METH_KEYWORDS, smelib_Transf_docstring}, - {"CentralDepth", (PyCFunction)(void(*)(void))smelib_CentralDepth, METH_VARARGS|METH_KEYWORDS, smelib_CentralDepth_docstring}, + {"Transf", (PyCFunction)(void (*)(void))smelib_Transf, METH_VARARGS | METH_KEYWORDS, smelib_Transf_docstring}, + {"CentralDepth", (PyCFunction)(void (*)(void))smelib_CentralDepth, METH_VARARGS | METH_KEYWORDS, smelib_CentralDepth_docstring}, {"GetLineOpacity", smelib_GetLineOpacity, METH_VARARGS, smelib_GetLineOpacity_docstring}, {"GetLineRange", smelib_GetLineRange, METH_NOARGS, smelib_GetLineRange_docstring}, {"GetNLTEflags", smelib_GetNLTEflags, METH_NOARGS, smelib_GetNLTEflags_docstring}, - {NULL, NULL, 0, NULL} -}; + {"ContributionFunctions", (PyCFunction)smelib_ContributionFunctions, METH_VARARGS | METH_KEYWORDS, smelib_ContributionFunctions_docstring}, + {NULL, NULL, 0, NULL}}; PyMODINIT_FUNC PyInit__smelib(void) { static struct PyModuleDef smelibmodule = { - PyModuleDef_HEAD_INIT, - "smelib", /* name of module */ - module_docstring, /* module documentation, may be NULL */ - -1, /* size of per-interpreter state of the module, + PyModuleDef_HEAD_INIT, + "smelib", /* name of module */ + module_docstring, /* module documentation, may be NULL */ + -1, /* size of per-interpreter state of the module, or -1 if the module keeps state in global variables. */ - module_methods - }; + module_methods}; PyObject *m = PyModule_Create(&smelibmodule); if (m == NULL) From dcfbc98cb70fc1c17a7f2e0c9404fa2a3330a323 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:34:56 +0900 Subject: [PATCH 33/88] (sme_synth_faster.h) update it to 6.13 sme version --- pymodule/sme_synth_faster.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pymodule/sme_synth_faster.h b/pymodule/sme_synth_faster.h index 2be81b5..35e421f 100644 --- a/pymodule/sme_synth_faster.h +++ b/pymodule/sme_synth_faster.h @@ -8,7 +8,7 @@ // The SME library version (and compilation date) #ifndef VERSION -#define VERSION "6.03, July 2019" +#define VERSION "6.13, June 2025" #endif /* Datafile locations */ @@ -66,3 +66,4 @@ extern "C" const char *SME_DLL Transf(int n, void *arg[]); / extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /* Get contribution functions */ \ No newline at end of file From 890db12162ce3fa9c4a3021e597a68f77a2fc89e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:40:56 +0900 Subject: [PATCH 34/88] (make) modify for macos-13/15 - 10 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 4f4fb83..e18282d 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -320,7 +320,7 @@ jobs: - name: Archive compiled library uses: actions/upload-artifact@v4 with: - name: library + name: library-${{ matrix.name }} path: ${{ matrix.name }}.zip - name: Prepare Test Environment From b070955ee7a5abec42d781a7033bf196779335f9 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:43:25 +0900 Subject: [PATCH 35/88] (make) modify for macos-13/15 - 11 --- .github/workflows/make_manual.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index e18282d..ba17380 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -231,6 +231,7 @@ jobs: ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install + ls lib/ - name: Run Bootstrap, Configure and install (MacOS) if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' From 83df8aeb00db9bae39ab3876e223670991b99dbd Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:45:53 +0900 Subject: [PATCH 36/88] (make) modify for macos-13/15 - 12 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index ba17380..2342c48 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -231,7 +231,6 @@ jobs: ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install - ls lib/ - name: Run Bootstrap, Configure and install (MacOS) if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' @@ -248,6 +247,7 @@ jobs: ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install + ls lib - name: Manage dependence libraries (MacOS; fix dylib names) if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' From a877d039d03a95cd43a2df8802567357bcedc41e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 15 Aug 2025 20:50:33 +0900 Subject: [PATCH 37/88] (make) modify for macos-13/15 - 13 --- .github/workflows/make_manual.yml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 2342c48..4fbadfc 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -291,7 +291,11 @@ jobs: install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib - install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + else + install_name_tool -id $PWD/sme_synth.so.darwin.aarch64.64 sme_synth.so.darwin.aarch64.64 + fi - name: Manage dependence libraries (Ubuntu; copy libgfortran) if: matrix.name == 'ubuntu-gfortran' From 9f64e4ae49af6b13c49cadcbc64eda88eff8da24 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:07:00 +0900 Subject: [PATCH 38/88] (make) modify for macos-13/15 - 14 --- .github/workflows/make_manual.yml | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 4fbadfc..89294e7 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -328,7 +328,15 @@ jobs: name: library-${{ matrix.name }} path: ${{ matrix.name }}.zip - - name: Prepare Test Environment + - name: Prepare Test Environment (MacOS) + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: | + python -m pip install -U pip setuptools wheel + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - name: Prepare Test Environment (Others) if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' run: | pip3 install -r test/requirements.txt From dae088f32879c960615215ae81e3511672d19ef2 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:10:16 +0900 Subject: [PATCH 39/88] (make) modify for macos-13/15 - 15 --- .github/workflows/make_manual.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 89294e7..999c72f 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -305,7 +305,7 @@ jobs: cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - name: Copy libgfortran - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' run: | make -s flib_source make -s flib_target @@ -329,7 +329,7 @@ jobs: path: ${{ matrix.name }}.zip - name: Prepare Test Environment (MacOS) - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' run: | python -m pip install -U pip setuptools wheel pip3 install -r test/requirements.txt @@ -337,7 +337,7 @@ jobs: python3 setup.py build_ext --inplace - name: Prepare Test Environment (Others) - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + if: matrix.name != 'windows-gfortran' && matrix.runs_on != 'macos-13' && matrix.runs_on != 'macos-15' run: | pip3 install -r test/requirements.txt cd pymodule From c126540ed6d1a92a6d571a0f366f0989283effb8 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:26:11 +0900 Subject: [PATCH 40/88] (make) modify for macos-13/15 - 16 --- .github/workflows/make_manual.yml | 34 ++++++++++++++++++++++++------- 1 file changed, 27 insertions(+), 7 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 999c72f..152c0e1 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -288,7 +288,6 @@ jobs: otool -L "$target" || true done - install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib if [ "${{ matrix.arch }}" = "x86_64" ]; then @@ -304,15 +303,36 @@ jobs: make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - name: Copy libgfortran - if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + - name: Copy libgfortran (MacOS) + if: startsWith(matrix.runs_on, 'macos-') + shell: bash run: | - make -s flib_source - make -s flib_target - cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) + set -eux + mkdir -p lib + chmod -R u+w lib || true - - name: Copy libgfortran + # 取 libgfortran 的实际文件（可能是 symlink，解析成真实路径） + gflib="$(gfortran -print-file-name=libgfortran.dylib)" + real_gflib="$(python3 - <<'PY' + import os,sys + p=os.path.realpath(sys.argv[1]) + print(p) + PY + "$gflib")" + + # 可能有带版本号的变体（例如 libgfortran.5.dylib） + base="$(basename "$real_gflib")" + + # 确保能覆盖旧文件 + rm -f "lib/$base" "lib/libgfortran.dylib" + + # 拷贝并建立一个无版本号的软链，便于 install_name_tool 统一引用 + cp -v "$real_gflib" "lib/$base" + ln -svf "$base" "lib/libgfortran.dylib" + + + - name: Copy libgfortran (Windows) if: matrix.name == 'windows-gfortran' run: | ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll From 8dff60e2513b4b721f7c17ae3e59f20e524a54cd Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:33:20 +0900 Subject: [PATCH 41/88] (make) modify for macos-13/15 - 17 --- .github/workflows/make_manual.yml | 30 +++++------------------------- 1 file changed, 5 insertions(+), 25 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 152c0e1..34d0706 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -304,32 +304,12 @@ jobs: cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - name: Copy libgfortran (MacOS) - if: startsWith(matrix.runs_on, 'macos-') - shell: bash + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' run: | - set -eux - - mkdir -p lib - chmod -R u+w lib || true - - # 取 libgfortran 的实际文件（可能是 symlink，解析成真实路径） - gflib="$(gfortran -print-file-name=libgfortran.dylib)" - real_gflib="$(python3 - <<'PY' - import os,sys - p=os.path.realpath(sys.argv[1]) - print(p) - PY - "$gflib")" - - # 可能有带版本号的变体（例如 libgfortran.5.dylib） - base="$(basename "$real_gflib")" - - # 确保能覆盖旧文件 - rm -f "lib/$base" "lib/libgfortran.dylib" - - # 拷贝并建立一个无版本号的软链，便于 install_name_tool 统一引用 - cp -v "$real_gflib" "lib/$base" - ln -svf "$base" "lib/libgfortran.dylib" + make -s flib_source + make -s flib_target + ls flib_target + cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) - name: Copy libgfortran (Windows) From e60576ff96edd262211112c1be56c974baab5898 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:35:49 +0900 Subject: [PATCH 42/88] (make) modify for macos-13/15 - 17 --- .github/workflows/make_manual.yml | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 34d0706..5eb19aa 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -303,13 +303,13 @@ jobs: make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - name: Copy libgfortran (MacOS) - if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' - run: | - make -s flib_source - make -s flib_target - ls flib_target - cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) + # - name: Copy libgfortran (MacOS) + # if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + # run: | + # make -s flib_source + # make -s flib_target + # ls flib_target + # cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) - name: Copy libgfortran (Windows) From 9001e624c738717b6b625fa26f5a1ad88f2b5ed3 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:46:38 +0900 Subject: [PATCH 43/88] (make) modify for macos-13/15 - 19 --- .github/workflows/make_manual.yml | 38 ++++++++++++++----------------- 1 file changed, 17 insertions(+), 21 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 5eb19aa..9e1c6c2 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -303,15 +303,6 @@ jobs: make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - # - name: Copy libgfortran (MacOS) - # if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' - # run: | - # make -s flib_source - # make -s flib_target - # ls flib_target - # cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) - - - name: Copy libgfortran (Windows) if: matrix.name == 'windows-gfortran' run: | @@ -328,23 +319,28 @@ jobs: name: library-${{ matrix.name }} path: ${{ matrix.name }}.zip - - name: Prepare Test Environment (MacOS) - if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' - run: | - python -m pip install -U pip setuptools wheel - pip3 install -r test/requirements.txt - cd pymodule - python3 setup.py build_ext --inplace + # - name: Test Library (MacOS) + # if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + # run: | + # python3 -m venv .venv + # . .venv/bin/activate + # python -m pip install -r test/requirements.txt + # cd pymodule + # python setup.py build_ext --inplace + # python -m pytest - - name: Prepare Test Environment (Others) - if: matrix.name != 'windows-gfortran' && matrix.runs_on != 'macos-13' && matrix.runs_on != 'macos-15' + - name: Test Library (Others) + if: matrix.name != 'windows-gfortran' # && matrix.runs_on != 'macos-13' && matrix.runs_on != 'macos-15' run: | - pip3 install -r test/requirements.txt + python3 -m venv .venv + . .venv/bin/activate + python -m pip install -r test/requirements.txt cd pymodule - python3 setup.py build_ext --inplace + python setup.py build_ext --inplace + python -m pytest - name: Test Library - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + if: matrix.name != 'windows-gfortran' run: python3 -m pytest - name: Upload Debug Spectrum From 765ad902ebd2eac6f551c7c78736e63b162ec106 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 00:53:58 +0900 Subject: [PATCH 44/88] (make) modify for macos-13/15 - 19 --- .github/workflows/make_manual.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 9e1c6c2..76a8a34 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -334,6 +334,8 @@ jobs: run: | python3 -m venv .venv . .venv/bin/activate + unset CC CXX || true + python -m pip install -U pip setuptools wheel python -m pip install -r test/requirements.txt cd pymodule python setup.py build_ext --inplace From 5fc6e0e9b93af0b62eb3224ef1217728fb50c897 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 01:01:00 +0900 Subject: [PATCH 45/88] (make) modify for macos-13/15 - 21 --- .github/workflows/make_manual.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 76a8a34..8cb24fb 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -339,11 +339,12 @@ jobs: python -m pip install -r test/requirements.txt cd pymodule python setup.py build_ext --inplace + cd .. python -m pytest - - name: Test Library - if: matrix.name != 'windows-gfortran' - run: python3 -m pytest + # - name: Test Library + # if: matrix.name != 'windows-gfortran' + # run: python3 -m pytest - name: Upload Debug Spectrum uses: actions/upload-artifact@v4 From 4b21636596bd6b7c653b8cda63c8b63058c04e05 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 01:15:55 +0900 Subject: [PATCH 46/88] (make) modify for macos-13/15 - 22 --- .github/workflows/make_manual.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8cb24fb..1bbb7a4 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -244,9 +244,12 @@ jobs: FFLAGS: ${{ env.FFLAGS }} LDFLAGS: ${{ env.LDFLAGS }} run: | - ./bootstrap + ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install + if [ -f sme_synth.so.darwin.aarch64.64 ]; then + mv -v sme_synth.so.darwin.aarch64.64 sme_synth.so.darwin.arm64.64 + fi ls lib - name: Manage dependence libraries (MacOS; fix dylib names) From 7863fbda60ab867198f381f50c404accf5ff20b5 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 01:20:11 +0900 Subject: [PATCH 47/88] (make) modify for macos-13/15 - 23 --- .github/workflows/make_manual.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 1bbb7a4..2d817c6 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -247,8 +247,9 @@ jobs: ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install - if [ -f sme_synth.so.darwin.aarch64.64 ]; then - mv -v sme_synth.so.darwin.aarch64.64 sme_synth.so.darwin.arm64.64 + if [ -f lib/sme_synth.so.darwin.aarch64.64 ]; then + echo 'Moving aarch to arm' + mv -v lib/sme_synth.so.darwin.aarch64.64 lib/sme_synth.so.darwin.arm64.64 fi ls lib From 359346c0be629b9d756a4b16fb88a848d564e8f3 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 01:22:59 +0900 Subject: [PATCH 48/88] (make) modify for macos-13/15 - 24 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 2d817c6..18f2e42 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -297,7 +297,7 @@ jobs: if [ "${{ matrix.arch }}" = "x86_64" ]; then install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 else - install_name_tool -id $PWD/sme_synth.so.darwin.aarch64.64 sme_synth.so.darwin.aarch64.64 + install_name_tool -id $PWD/sme_synth.so.darwin.arm64.64 sme_synth.so.darwin.arm64.64 fi - name: Manage dependence libraries (Ubuntu; copy libgfortran) From a9ef656f0c0356cace64876c032a78f44cabafee Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 16:44:36 +0900 Subject: [PATCH 49/88] (make) modify for macos-13/15 - 25 --- .github/workflows/clean_artifacts.yml | 6 ++++-- .github/workflows/make.yml | 5 ++++- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/.github/workflows/clean_artifacts.yml b/.github/workflows/clean_artifacts.yml index a1b3d0d..e73fd08 100644 --- a/.github/workflows/clean_artifacts.yml +++ b/.github/workflows/clean_artifacts.yml @@ -1,6 +1,8 @@ name: 'Delete old artifacts' -on: [push] - +on: + push: + branches: + - master jobs: delete-artifacts: diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 9c07297..41deb4f 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -1,6 +1,9 @@ name: make -on: [push] +on: + push: + branches: + - master env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release From f062e479d12eda19eca251add3d8820271f2de19 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 16:53:44 +0900 Subject: [PATCH 50/88] (make) trigger manylinux compile - 1 --- .github/workflows/make_manual.yml | 16 +--------------- 1 file changed, 1 insertion(+), 15 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 18f2e42..d2e7755 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -49,7 +49,7 @@ jobs: prerelease: false manylinux-build: - needs: [create_release] + # needs: [create_release] runs-on: ubuntu-latest strategy: fail-fast: false @@ -59,11 +59,6 @@ jobs: container: manylinux2014_x86_64 compiler: gfortran makefile: Makefile.am - # - name: gfortran-parallel - # container: manylinux2014_x86_64 - # compiler: gfortran - # makefile: Makefile_parallel.am - # F2C fails the test on manylinux for some reason , f2c] container: image: quay.io/pypa/${{ matrix.container }} @@ -118,23 +113,14 @@ jobs: path: ./debug_radiative_transfer.npz - name: Upload build artifacts - uses: actions/upload-artifact@v4 - with: - name: ${{ matrix.name }} - path: | - ./*.zip - ./debug_radiative_transfer.npz - ./sme_synth.stdout.txt - ./sme_synth.params - if-no-files-found: ignore build: From fb3557e0805eea6bf22618c299bd0892651b89f2 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 16:56:56 +0900 Subject: [PATCH 51/88] (make) trigger manylinux compile - 2 --- .github/workflows/make_manual.yml | 34 +++++++++---------------------- 1 file changed, 10 insertions(+), 24 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index d2e7755..081f421 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -66,25 +66,11 @@ jobs: steps: - run: yum install -y zip python3-pip python3-devel - run: git clone https://github.com/MingjieJian/SMElib . - - name: Install F2C & Compile libf2c.a - if: matrix.compiler == 'f2c' - run: | - yum install -y f2c wget - cd libf2c - wget https://www.netlib.org/f2c/libf2c.zip - unzip libf2c.zip -d f2c - cd f2c - cp ../makefile.u Makefile - make - cp libf2c.a /usr/local/lib/ - cd ../.. + - name: Replace Makefile if: matrix.makefile != 'Makefile.am' run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am - - name: Run F2C - if: matrix.compiler == 'f2c' - run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f - + - run: ./bootstrap && ./configure --prefix=$PWD - run: make install @@ -332,15 +318,15 @@ jobs: cd .. python -m pytest - # - name: Test Library - # if: matrix.name != 'windows-gfortran' - # run: python3 -m pytest + - name: Test Library + if: matrix.name != 'windows-gfortran' + run: python3 -m pytest - - name: Upload Debug Spectrum - uses: actions/upload-artifact@v4 - with: - name: debug_radiative_transfer_${{matrix.name}}.npz - path: ./debug_radiative_transfer.npz + # - name: Upload Debug Spectrum + # uses: actions/upload-artifact@v4 + # with: + # name: debug_radiative_transfer_${{matrix.name}}.npz + # path: ./debug_radiative_transfer.npz - name: Upload Release Asset if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') From 6af3002b2dab52bc29da35006632b05991c889b3 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 16:59:03 +0900 Subject: [PATCH 52/88] (make) trigger manylinux compile - 3 --- .github/workflows/make_manual.yml | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 081f421..212c20d 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -92,11 +92,11 @@ jobs: - run: python3 -m pytest - - name: Upload Debug Spectrum - uses: actions/upload-artifact@v4 - with: - name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz - path: ./debug_radiative_transfer.npz + # - name: Upload Debug Spectrum + # uses: actions/upload-artifact@v4 + # with: + # name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz + # path: ./debug_radiative_transfer.npz - name: Upload build artifacts uses: actions/upload-artifact@v4 @@ -318,15 +318,15 @@ jobs: cd .. python -m pytest - - name: Test Library - if: matrix.name != 'windows-gfortran' - run: python3 -m pytest + # - name: Test Library + # if: matrix.name != 'windows-gfortran' + # run: python3 -m pytest - # - name: Upload Debug Spectrum - # uses: actions/upload-artifact@v4 - # with: - # name: debug_radiative_transfer_${{matrix.name}}.npz - # path: ./debug_radiative_transfer.npz + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v4 + with: + name: debug_radiative_transfer_${{matrix.name}}.npz + path: ./debug_radiative_transfer.npz - name: Upload Release Asset if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') From 159f96025e23d0291feac99afa3ec63d652c11e3 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:36:37 +0900 Subject: [PATCH 53/88] (make) trigger manylinux compile - 4 --- .github/workflows/make_manual.yml | 69 +++++++++++++++++++------------ 1 file changed, 43 insertions(+), 26 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 212c20d..e3e2d2e 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -64,33 +64,50 @@ jobs: image: quay.io/pypa/${{ matrix.container }} steps: - - run: yum install -y zip python3-pip python3-devel - - run: git clone https://github.com/MingjieJian/SMElib . + - uses: actions/checkout@v4 - - name: Replace Makefile - if: matrix.makefile != 'Makefile.am' - run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am - - - run: ./bootstrap && ./configure --prefix=$PWD - - run: make install - - - name: Copy libgfortran - if: matrix.compiler == 'gfortran' - run: | - ls -l $(dirname $(make -s flib_source)) - make -s flib_target - cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - - run: ls lib - - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share - - - name: Install Requirements - run: | - pip3 install -r test/requirements.txt - cd pymodule - python3 setup.py build_ext --inplace + - name: Build & test inside manylinux + uses: addnab/docker-run-action@v3 + with: + image: quay.io/pypa/${{ matrix.container }} + options: -v ${{ github.workspace }}:/work -w /work + run: | + set -eux + yum install -y zip python3-pip python3-devel + git clone https://github.com/MingjieJian/SMElib . + + # Replace Makefile (optinal) + if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then + rm -f Makefile.am + mv "${{ matrix.makefile }}" Makefile.am + fi + ./bootstrap + ./configure --prefix=$PWD + make install + + # Copy libgfortran + if [ "${{ matrix.compiler }}" = "gfortran" ]; then + make -s flib_target + cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" + fi + ls -l lib + zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + + # Install Requirements + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + python3 -m pytest + + # - name: Copy libgfortran + # if: matrix.compiler == 'gfortran' + # run: | + # ls -l $(dirname $(make -s flib_source)) + # make -s flib_target + # cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - run: python3 -m pytest + # - run: ls lib + # - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share # - name: Upload Debug Spectrum # uses: actions/upload-artifact@v4 @@ -101,7 +118,7 @@ jobs: - name: Upload build artifacts uses: actions/upload-artifact@v4 with: - name: ${{ matrix.name }} + name: ${{ matrix.container }}-${{ matrix.name }} path: | ./*.zip ./debug_radiative_transfer.npz From 7d7f7e801c0d7f0d9eee24224fa07e19da6305f2 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:38:28 +0900 Subject: [PATCH 54/88] (make) trigger manylinux compile - 5 --- .github/workflows/make_manual.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index e3e2d2e..66fca8d 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -60,8 +60,8 @@ jobs: compiler: gfortran makefile: Makefile.am - container: - image: quay.io/pypa/${{ matrix.container }} + # container: + # image: quay.io/pypa/${{ matrix.container }} steps: - uses: actions/checkout@v4 From 874b3b110a6d949f3d4d0800cc9901d7ea8287df Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:38:56 +0900 Subject: [PATCH 55/88] (make) trigger manylinux compile - 6 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 66fca8d..3602fc9 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -118,7 +118,7 @@ jobs: - name: Upload build artifacts uses: actions/upload-artifact@v4 with: - name: ${{ matrix.container }}-${{ matrix.name }} + name: ${{ matrix.name }} path: | ./*.zip ./debug_radiative_transfer.npz From 3ec6f0074e7d3ad515943d05ba3b685b3de6d88e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:47:58 +0900 Subject: [PATCH 56/88] (make) trigger manylinux compile - 7 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 3602fc9..8975788 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -74,7 +74,7 @@ jobs: run: | set -eux yum install -y zip python3-pip python3-devel - git clone https://github.com/MingjieJian/SMElib . + # git clone https://github.com/MingjieJian/SMElib . # Replace Makefile (optinal) if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then From c1b5949e5c9cfcd82f03d81b42f7698d850792a4 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:51:15 +0900 Subject: [PATCH 57/88] (make) trigger manylinux compile - 8 --- test/requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/requirements.txt b/test/requirements.txt index fe30335..c1f60db 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ -numpy==1.26.4 +numpy==1.19.5 pytest==7.2.0 \ No newline at end of file From a646d03868fe959797315394c716187840e7f966 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 17:58:48 +0900 Subject: [PATCH 58/88] (make) trigger manylinux compile - 9 --- .github/workflows/make_manual.yml | 3 ++- test/requirements.txt | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8975788..8c65593 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -93,7 +93,8 @@ jobs: ls -l lib zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share - # Install Requirements + - name: Pytest + run: | pip3 install -r test/requirements.txt cd pymodule python3 setup.py build_ext --inplace diff --git a/test/requirements.txt b/test/requirements.txt index c1f60db..fe30335 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ -numpy==1.19.5 +numpy==1.26.4 pytest==7.2.0 \ No newline at end of file From a6479ebda2c21b38cb68ba187df5b4113d273ce1 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 18:02:54 +0900 Subject: [PATCH 59/88] (make) trigger manylinux compile - 10 --- .github/workflows/make_manual.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8c65593..23acb69 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -92,13 +92,14 @@ jobs: fi ls -l lib zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share - + - name: Pytest run: | pip3 install -r test/requirements.txt cd pymodule - python3 setup.py build_ext --inplace - python3 -m pytest + python setup.py build_ext --inplace + cd .. + python -m pytest # - name: Copy libgfortran # if: matrix.compiler == 'gfortran' From 2dcf3c025b33a70eda3bb749e214a871a083b55d Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 19:01:46 +0900 Subject: [PATCH 60/88] (make) trigger manylinux compile - 11 --- .github/workflows/make_manual.yml | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 23acb69..b69004e 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -128,6 +128,18 @@ jobs: ./sme_synth.params if-no-files-found: ignore + - name: Upload Release Asset + if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') + id: upload-release-asset + uses: actions/upload-release-asset@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.name }}.zip + asset_name: ${{ matrix.name }}.zip + asset_content_type: application/zip + build: strategy: fail-fast: false From f49517bedd1804af971723b8fc5644570816d466 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 19:42:48 +0900 Subject: [PATCH 61/88] (make) upload to release - 1 --- .github/workflows/make_manual.yml | 35 +++++++++++++++++++++++++++++-- 1 file changed, 33 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index b69004e..0b54793 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -25,6 +25,7 @@ jobs: runs-on: ubuntu-latest outputs: upload_url: ${{ steps.create_release.outputs.upload_url }} + tag: ${{ steps.tag_release.outputs.new_tag }} steps: - name: GitHub Tag id: tag_release @@ -93,7 +94,7 @@ jobs: ls -l lib zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share - - name: Pytest + - name: Test library run: | pip3 install -r test/requirements.txt cd pymodule @@ -369,4 +370,34 @@ jobs: upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps asset_path: ./${{ matrix.name }}.zip asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip \ No newline at end of file + asset_content_type: application/zip + + upload_release_asset: + runs-on: ubuntu-latest + needs: [build, manylinux-build, create_release] + if: ${{ needs.create_release_job.result == 'success' }} # 只有上游成功才上传 + permissions: + contents: write + # strategy: + # matrix: + # name: [linux-x64, macos-arm64] # 与 build 的矩阵一致 + steps: + - name: Download all artifacts + uses: actions/download-artifact@v4 + with: + pattern: "*.zip" # 把本次运行里所有 artifact 都拉下来 + path: dist # 统一放到 dist/ + merge-multiple: true # 多个 artifact 合并到一个目录 + + - name: List files to be uploaded + run: ls -al dist + + - name: Upload all .zip to the release + uses: softprops/action-gh-release@v2 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + tag_name: ${{ needs.create_release_job.outputs.tag }} # 与上面创建的 tag 保持一致 + draft: false + prerelease: true + files: dist/*.zip \ No newline at end of file From 5a419c026325ca2fe5c0ae8e36a2c1620c5690dd Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 19:44:09 +0900 Subject: [PATCH 62/88] (make) upload to release - 2 --- .github/workflows/make_manual.yml | 44 +++++++++++++++---------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 0b54793..40768cb 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -129,17 +129,17 @@ jobs: ./sme_synth.params if-no-files-found: ignore - - name: Upload Release Asset - if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - id: upload-release-asset - uses: actions/upload-release-asset@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.name }}.zip - asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip + # - name: Upload Release Asset + # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') + # id: upload-release-asset + # uses: actions/upload-release-asset@v1 + # env: + # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + # with: + # upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + # asset_path: ./${{ matrix.name }}.zip + # asset_name: ${{ matrix.name }}.zip + # asset_content_type: application/zip build: strategy: @@ -360,17 +360,17 @@ jobs: name: debug_radiative_transfer_${{matrix.name}}.npz path: ./debug_radiative_transfer.npz - - name: Upload Release Asset - if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - id: upload-release-asset - uses: actions/upload-release-asset@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.name }}.zip - asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip + # - name: Upload Release Asset + # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') + # id: upload-release-asset + # uses: actions/upload-release-asset@v1 + # env: + # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + # with: + # upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + # asset_path: ./${{ matrix.name }}.zip + # asset_name: ${{ matrix.name }}.zip + # asset_content_type: application/zip upload_release_asset: runs-on: ubuntu-latest From 6de7c93e15532bdf93357bca02804689a12840ab Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 19:50:47 +0900 Subject: [PATCH 63/88] (make) upload to release - 1 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 40768cb..768c481 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -375,7 +375,7 @@ jobs: upload_release_asset: runs-on: ubuntu-latest needs: [build, manylinux-build, create_release] - if: ${{ needs.create_release_job.result == 'success' }} # 只有上游成功才上传 + if: ${{needs.create_release.result == 'success'}} && ${{needs.build.result == 'success'}} && ${{needs.manylinux-build.result == 'success'}} # 只有上游成功才上传 permissions: contents: write # strategy: From 280e367607c49ab8e48cebb010d48ee4686a7f0b Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 20:01:14 +0900 Subject: [PATCH 64/88] (make) upload to release - 3 --- .github/workflows/make_manual.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 768c481..a5e646b 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -375,7 +375,7 @@ jobs: upload_release_asset: runs-on: ubuntu-latest needs: [build, manylinux-build, create_release] - if: ${{needs.create_release.result == 'success'}} && ${{needs.build.result == 'success'}} && ${{needs.manylinux-build.result == 'success'}} # 只有上游成功才上传 + if: ${{ needs.create_release.result == 'success' && needs.build.result == 'success' && needs['manylinux-build'].result == 'success' }} permissions: contents: write # strategy: @@ -385,7 +385,7 @@ jobs: - name: Download all artifacts uses: actions/download-artifact@v4 with: - pattern: "*.zip" # 把本次运行里所有 artifact 都拉下来 + pattern: "*" # 把本次运行里所有 artifact 都拉下来 path: dist # 统一放到 dist/ merge-multiple: true # 多个 artifact 合并到一个目录 From b978ec75b924f7f9c8361f8b8b2297ff5a62a7b8 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 20:21:12 +0900 Subject: [PATCH 65/88] (make) upload to release - 4 --- .github/workflows/make_manual.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index a5e646b..c88ca18 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -27,6 +27,7 @@ jobs: upload_url: ${{ steps.create_release.outputs.upload_url }} tag: ${{ steps.tag_release.outputs.new_tag }} steps: + - uses: actions/checkout@v4 - name: GitHub Tag id: tag_release # You may pin to the exact commit or the version. From db5368fc0f6c281ae4a3b8722841a1333a7bef54 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 20:30:55 +0900 Subject: [PATCH 66/88] (make) upload to release - 5 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index c88ca18..9e05df5 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -394,7 +394,7 @@ jobs: run: ls -al dist - name: Upload all .zip to the release - uses: softprops/action-gh-release@v2 + uses: actions/upload-release-asset@v1 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: From 6936cc317d9425f53b68a66c695d7065562420fd Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 21:08:39 +0900 Subject: [PATCH 67/88] (make) upload to release - 6 --- .github/workflows/make_manual.yml | 64 +++++++++++++++++-------------- 1 file changed, 35 insertions(+), 29 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 9e05df5..bc1865c 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -20,35 +20,6 @@ env: BUILD_TYPE: Release jobs: - create_release: - if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - runs-on: ubuntu-latest - outputs: - upload_url: ${{ steps.create_release.outputs.upload_url }} - tag: ${{ steps.tag_release.outputs.new_tag }} - steps: - - uses: actions/checkout@v4 - - name: GitHub Tag - id: tag_release - # You may pin to the exact commit or the version. - # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 - uses: mathieudutour/github-tag-action@v6.1 - with: - # Required for permission to tag the repo. - github_token: ${{ secrets.GITHUB_TOKEN }} - # Which type of bump to use when none explicitly provided (default: `patch`). - # default_bump: # optional, default is patch - - - name: Create Release - id: create_release - uses: actions/create-release@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token - with: - tag_name: ${{ steps.tag_release.outputs.new_tag }} - release_name: Release ${{ steps.tag_release.outputs.new_tag }} - draft: false - prerelease: false manylinux-build: # needs: [create_release] @@ -373,6 +344,41 @@ jobs: # asset_name: ${{ matrix.name }}.zip # asset_content_type: application/zip + create_release: + needs: [build, manylinux-build] + # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') + if: ${{ (github.event_name == 'push' || + (github.event_name == 'workflow_dispatch' && fromJSON(github.event.inputs.publish || 'false'))) + && needs.build.result == 'success' + && needs['manylinux-build'].result == 'success' }} + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + tag: ${{ steps.tag_release.outputs.new_tag }} + steps: + - uses: actions/checkout@v4 + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version. + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false + upload_release_asset: runs-on: ubuntu-latest needs: [build, manylinux-build, create_release] From 4f7fa3b93aa63d2ceed89d4451f1aecbbe9ac92f Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 21:23:01 +0900 Subject: [PATCH 68/88] (make) upload to release - 7 --- .github/workflows/make_manual.yml | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index bc1865c..1b2a566 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -381,8 +381,8 @@ jobs: upload_release_asset: runs-on: ubuntu-latest - needs: [build, manylinux-build, create_release] - if: ${{ needs.create_release.result == 'success' && needs.build.result == 'success' && needs['manylinux-build'].result == 'success' }} + needs: [create_release] + if: ${{ needs.create_release.result == 'success' }} permissions: contents: write # strategy: @@ -404,7 +404,7 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: - tag_name: ${{ needs.create_release_job.outputs.tag }} # 与上面创建的 tag 保持一致 - draft: false - prerelease: true - files: dist/*.zip \ No newline at end of file + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./dist/${{ matrix.name }}.zip + asset_name: ${{ matrix.name }}.zip + asset_content_type: application/zip \ No newline at end of file From a3abd1ad9570c3f1b4b0389d8b6fe063ce3baa20 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 21:35:42 +0900 Subject: [PATCH 69/88] (make) upload to release - 8 --- .github/workflows/make_manual.yml | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 1b2a566..8f7e853 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -400,11 +400,10 @@ jobs: run: ls -al dist - name: Upload all .zip to the release - uses: actions/upload-release-asset@v1 + uses: softprops/action-gh-release@v2 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./dist/${{ matrix.name }}.zip - asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip \ No newline at end of file + tag_name: ${{ needs.create_release.outputs.tag }} # 上游job暴露的tag + prerelease: true + files: dist/*.zip \ No newline at end of file From a9693121e9033dbd295a63c12a6b48644af374c5 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 22:16:49 +0900 Subject: [PATCH 70/88] (make) upload to release - 9 --- .github/workflows/make_manual.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 8f7e853..554a081 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -40,7 +40,7 @@ jobs: - uses: actions/checkout@v4 - name: Build & test inside manylinux - uses: addnab/docker-run-action@v3 + # uses: addnab/docker-run-action@v3 with: image: quay.io/pypa/${{ matrix.container }} options: -v ${{ github.workspace }}:/work -w /work From 8b65bb438c3dc06c49786ff99a47b4f384c5d4af Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 22:37:50 +0900 Subject: [PATCH 71/88] (make) fix manylinux docker bug - 1 --- .github/workflows/make_manual.yml | 67 ++++++++++++++----------------- 1 file changed, 31 insertions(+), 36 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 554a081..f3d8845 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -40,31 +40,42 @@ jobs: - uses: actions/checkout@v4 - name: Build & test inside manylinux - # uses: addnab/docker-run-action@v3 + env: + DOCKER_IMAGE: quay.io/pypa/${{ matrix.container }} + MAKEFILE: ${{ matrix.makefile }} + COMPILER: ${{ matrix.compiler }} + OUT_ZIP: ${{ matrix.container }}-${{ matrix.name }}.zip with: image: quay.io/pypa/${{ matrix.container }} options: -v ${{ github.workspace }}:/work -w /work run: | set -eux - yum install -y zip python3-pip python3-devel - # git clone https://github.com/MingjieJian/SMElib . - - # Replace Makefile (optinal) - if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then - rm -f Makefile.am - mv "${{ matrix.makefile }}" Makefile.am - fi - ./bootstrap - ./configure --prefix=$PWD - make install - - # Copy libgfortran - if [ "${{ matrix.compiler }}" = "gfortran" ]; then - make -s flib_target - cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" - fi - ls -l lib - zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + docker pull "$DOCKER_IMAGE" + docker run --rm \ + -v "$GITHUB_WORKSPACE":/work -w /work \ + "$DOCKER_IMAGE" \ + bash -lc ' + set -eux + yum install -y zip python3-pip python3-devel + # git clone https://github.com/MingjieJian/SMElib . + + # Replace Makefile (optinal) + if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then + rm -f Makefile.am + mv "${{ matrix.makefile }}" Makefile.am + fi + ./bootstrap + ./configure --prefix=$PWD + make install + + # Copy libgfortran + if [ "${{ matrix.compiler }}" = "gfortran" ]; then + make -s flib_target + cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" + fi + ls -l lib + zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + ' - name: Test library run: | @@ -74,22 +85,6 @@ jobs: cd .. python -m pytest - # - name: Copy libgfortran - # if: matrix.compiler == 'gfortran' - # run: | - # ls -l $(dirname $(make -s flib_source)) - # make -s flib_target - # cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - # - run: ls lib - # - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share - - # - name: Upload Debug Spectrum - # uses: actions/upload-artifact@v4 - # with: - # name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz - # path: ./debug_radiative_transfer.npz - - name: Upload build artifacts uses: actions/upload-artifact@v4 with: From a316a2ffae47fd8ac300c8e444db3d177711080c Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 22:38:52 +0900 Subject: [PATCH 72/88] (make) fix manylinux docker bug - 2 --- .github/workflows/make_manual.yml | 57 +++++++++++++++---------------- 1 file changed, 27 insertions(+), 30 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index f3d8845..4c6b927 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -45,37 +45,34 @@ jobs: MAKEFILE: ${{ matrix.makefile }} COMPILER: ${{ matrix.compiler }} OUT_ZIP: ${{ matrix.container }}-${{ matrix.name }}.zip - with: - image: quay.io/pypa/${{ matrix.container }} - options: -v ${{ github.workspace }}:/work -w /work - run: | + run: | + set -eux + docker pull "$DOCKER_IMAGE" + docker run --rm \ + -v "$GITHUB_WORKSPACE":/work -w /work \ + "$DOCKER_IMAGE" \ + bash -lc ' set -eux - docker pull "$DOCKER_IMAGE" - docker run --rm \ - -v "$GITHUB_WORKSPACE":/work -w /work \ - "$DOCKER_IMAGE" \ - bash -lc ' - set -eux - yum install -y zip python3-pip python3-devel - # git clone https://github.com/MingjieJian/SMElib . - - # Replace Makefile (optinal) - if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then - rm -f Makefile.am - mv "${{ matrix.makefile }}" Makefile.am - fi - ./bootstrap - ./configure --prefix=$PWD - make install - - # Copy libgfortran - if [ "${{ matrix.compiler }}" = "gfortran" ]; then - make -s flib_target - cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" - fi - ls -l lib - zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share - ' + yum install -y zip python3-pip python3-devel + # git clone https://github.com/MingjieJian/SMElib . + + # Replace Makefile (optinal) + if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then + rm -f Makefile.am + mv "${{ matrix.makefile }}" Makefile.am + fi + ./bootstrap + ./configure --prefix=$PWD + make install + + # Copy libgfortran + if [ "${{ matrix.compiler }}" = "gfortran" ]; then + make -s flib_target + cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" + fi + ls -l lib + zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + ' - name: Test library run: | From 2ee28c0b61e8c83d1f0490f2e42e487bc89a8059 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 22:56:13 +0900 Subject: [PATCH 73/88] (make) change manylinux zip name --- .github/workflows/make_manual.yml | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_manual.yml index 4c6b927..e4b6316 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_manual.yml @@ -123,7 +123,7 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - - name: macos-intel-gfortran + - name: macos-x86_64-gfortran runs_on: macos-13 arch: x86_64 packages: automake libtool gcc @@ -389,7 +389,9 @@ jobs: merge-multiple: true # 多个 artifact 合并到一个目录 - name: List files to be uploaded - run: ls -al dist + run: | + mv dist/manylinux2014_x86_64-gfortran.zip dist/manylinux2014-x86_64-gfortran.zip + ls -al dist - name: Upload all .zip to the release uses: softprops/action-gh-release@v2 From 9e50167c27fbd3122502c9eaa929a16b0c7bbc50 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 23:27:53 +0900 Subject: [PATCH 74/88] (make) update to new make.yml --- .github/workflows/make.yml | 279 ++++++++------- .../{make_manual.yml => make_bak.yml} | 323 +++++++----------- 2 files changed, 278 insertions(+), 324 deletions(-) rename .github/workflows/{make_manual.yml => make_bak.yml} (56%) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 41deb4f..e551018 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -1,43 +1,27 @@ name: make +permissions: + contents: write + on: push: - branches: - - master + branches: [master] + workflow_dispatch: + inputs: + publish: + description: 'Upload to GitHub Release?' + required: false + default: 'false' # 手动触发默认不发布 + type: choice + options: ['false','true'] + env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release jobs: - create_release: - runs-on: ubuntu-latest - outputs: - upload_url: ${{ steps.create_release.outputs.upload_url }} - steps: - - name: GitHub Tag - id: tag_release - # You may pin to the exact commit or the version. - # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 - uses: mathieudutour/github-tag-action@v6.1 - with: - # Required for permission to tag the repo. - github_token: ${{ secrets.GITHUB_TOKEN }} - # Which type of bump to use when none explicitly provided (default: `patch`). - # default_bump: # optional, default is patch - - - name: Create Release - id: create_release - uses: actions/create-release@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token - with: - tag_name: ${{ steps.tag_release.outputs.new_tag }} - release_name: Release ${{ steps.tag_release.outputs.new_tag }} - draft: false - prerelease: false manylinux-build: - needs: [create_release] runs-on: ubuntu-latest strategy: fail-fast: false @@ -47,77 +31,65 @@ jobs: container: manylinux2014_x86_64 compiler: gfortran makefile: Makefile.am - # - name: gfortran-parallel - # container: manylinux2014_x86_64 - # compiler: gfortran - # makefile: Makefile_parallel.am - # F2C fails the test on manylinux for some reason , f2c] - - container: - image: quay.io/pypa/${{ matrix.container }} steps: - - run: yum install -y zip python3-pip python3-devel - - run: git clone https://github.com/MingjieJian/SMElib . - - name: Install F2C & Compile libf2c.a - if: matrix.compiler == 'f2c' - run: | - yum install -y f2c wget - cd libf2c - wget https://www.netlib.org/f2c/libf2c.zip - unzip libf2c.zip -d f2c - cd f2c - cp ../makefile.u Makefile - make - cp libf2c.a /usr/local/lib/ - cd ../.. - - name: Replace Makefile - if: matrix.makefile != 'Makefile.am' - run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am - - name: Run F2C - if: matrix.compiler == 'f2c' - run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f - - - run: ./bootstrap && ./configure --prefix=$PWD - - run: make install + - uses: actions/checkout@v4 - - name: Copy libgfortran - if: matrix.compiler == 'gfortran' + - name: Build & test inside manylinux + env: + DOCKER_IMAGE: quay.io/pypa/${{ matrix.container }} + MAKEFILE: ${{ matrix.makefile }} + COMPILER: ${{ matrix.compiler }} + OUT_ZIP: ${{ matrix.container }}-${{ matrix.name }}.zip run: | - ls -l $(dirname $(make -s flib_source)) - make -s flib_target - cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - - run: ls lib - - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share - - - name: Install Requirements + set -eux + docker pull "$DOCKER_IMAGE" + docker run --rm \ + -v "$GITHUB_WORKSPACE":/work -w /work \ + "$DOCKER_IMAGE" \ + bash -lc ' + set -eux + yum install -y zip python3-pip python3-devel + # git clone https://github.com/MingjieJian/SMElib . + + # Replace Makefile (optinal) + if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then + rm -f Makefile.am + mv "${{ matrix.makefile }}" Makefile.am + fi + ./bootstrap + ./configure --prefix=$PWD + make install + + # Copy libgfortran + if [ "${{ matrix.compiler }}" = "gfortran" ]; then + make -s flib_target + cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" + fi + ls -l lib + zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + ' + + - name: Test library run: | - pip3 install -r test/requirements.txt - cd pymodule - python3 setup.py build_ext --inplace - - - run: python3 -m pytest - - - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 - with: - name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz - path: ./debug_radiative_transfer.npz - - - name: Upload Release Asset - id: upload-release-asset - uses: actions/upload-release-asset@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + pip3 install -r test/requirements.txt + cd pymodule + python setup.py build_ext --inplace + cd .. + python -m pytest + + - name: Upload build artifacts + uses: actions/upload-artifact@v4 with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.container }}-${{ matrix.name }}.zip - asset_name: ${{ matrix.container }}-${{ matrix.name }}.zip - asset_content_type: application/zip + name: ${{ matrix.name }} + path: | + ./*.zip + ./debug_radiative_transfer.npz + ./sme_synth.stdout.txt + ./sme_synth.params + if-no-files-found: ignore build: - needs: create_release strategy: fail-fast: false matrix: @@ -135,20 +107,16 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - - name: macos-intel-gfortran + - name: macos-x86_64-gfortran runs_on: macos-13 arch: x86_64 packages: automake libtool gcc - # cxx: gcc-9 - # f77: gfortran-9 outputs: lib share makefile: Makefile.am - name: macos-arm64-gfortran runs_on: macos-15 arch: arm64 packages: automake libtool gcc - # cxx: gcc-11 - # f77: gfortran-11 outputs: lib share makefile: Makefile.am @@ -207,6 +175,7 @@ jobs: mv ${{ matrix.makefile }} Makefile.am - name: Run Bootstrap, Configure and install (Ubuntu) + if: matrix.runs_on == 'ubuntu-latest' env: CXX: ${{ matrix.cxx }} F77: ${{ matrix.f77 }} @@ -216,6 +185,7 @@ jobs: make install - name: Run Bootstrap, Configure and install (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' env: CC: ${{ env.CC }} CXX: ${{ env.CXX }} @@ -226,9 +196,14 @@ jobs: FFLAGS: ${{ env.FFLAGS }} LDFLAGS: ${{ env.LDFLAGS }} run: | - ./bootstrap + ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install + if [ -f lib/sme_synth.so.darwin.aarch64.64 ]; then + echo 'Moving aarch to arm' + mv -v lib/sme_synth.so.darwin.aarch64.64 lib/sme_synth.so.darwin.arm64.64 + fi + ls lib - name: Manage dependence libraries (MacOS; fix dylib names) if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' @@ -269,10 +244,13 @@ jobs: otool -L "$target" || true done - install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib - install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + else + install_name_tool -id $PWD/sme_synth.so.darwin.arm64.64 sme_synth.so.darwin.arm64.64 + fi - name: Manage dependence libraries (Ubuntu; copy libgfortran) if: matrix.name == 'ubuntu-gfortran' @@ -281,15 +259,7 @@ jobs: make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - name: Copy libgfortran - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' - run: | - make -s flib_source - make -s flib_target - cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) - - - - name: Copy libgfortran + - name: Copy libgfortran (Windows) if: matrix.name == 'windows-gfortran' run: | ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll @@ -300,35 +270,88 @@ jobs: run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} - name: Archive compiled library - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: - name: library + name: library-${{ matrix.name }} path: ${{ matrix.name }}.zip - - - name: Prepare Test Environment - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + + - name: Test Library + if: matrix.name != 'windows-gfortran' run: | - pip3 install -r test/requirements.txt + python3 -m venv .venv + . .venv/bin/activate + unset CC CXX || true + python -m pip install -U pip setuptools wheel + python -m pip install -r test/requirements.txt cd pymodule - python3 setup.py build_ext --inplace - - - name: Test Library - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' - run: python3 -m pytest + python setup.py build_ext --inplace + cd .. + python -m pytest - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: debug_radiative_transfer_${{matrix.name}}.npz path: ./debug_radiative_transfer.npz - - name: Upload Release Asset - id: upload-release-asset - uses: actions/upload-release-asset@v1 + create_release: + needs: [build, manylinux-build] + if: ${{ (github.event_name == 'push' || + (github.event_name == 'workflow_dispatch' && fromJSON(github.event.inputs.publish || 'false'))) + && needs.build.result == 'success' + && needs['manylinux-build'].result == 'success' }} + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + tag: ${{ steps.tag_release.outputs.new_tag }} + steps: + - uses: actions/checkout@v4 + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version. + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false + + upload_release_asset: + runs-on: ubuntu-latest + needs: [create_release] + if: ${{ needs.create_release.result == 'success' }} + permissions: + contents: write + steps: + - name: Download all artifacts + uses: actions/download-artifact@v4 + with: + pattern: "*" # 把本次运行里所有 artifact 都拉下来 + path: dist # 统一放到 dist/ + merge-multiple: true # 多个 artifact 合并到一个目录 + + - name: List files to be uploaded + run: | + mv dist/manylinux2014_x86_64-gfortran.zip dist/manylinux2014-x86_64-gfortran.zip + ls -al dist + + - name: Upload all .zip to the release + uses: softprops/action-gh-release@v2 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.name }}.zip - asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip + tag_name: ${{ needs.create_release.outputs.tag }} + prerelease: true + files: dist/*.zip \ No newline at end of file diff --git a/.github/workflows/make_manual.yml b/.github/workflows/make_bak.yml similarity index 56% rename from .github/workflows/make_manual.yml rename to .github/workflows/make_bak.yml index e4b6316..fa4ba9a 100644 --- a/.github/workflows/make_manual.yml +++ b/.github/workflows/make_bak.yml @@ -1,28 +1,43 @@ -name: make-manual - -permissions: - contents: write +name: make on: push: - branches: [master] - workflow_dispatch: - inputs: - publish: - description: 'Upload to GitHub Release?' - required: false - default: 'false' # 手动触发默认不发布 - type: choice - options: ['false','true'] - + branches: + - dummy env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release jobs: + create_release: + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + steps: + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version. + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false manylinux-build: - # needs: [create_release] + needs: [create_release] runs-on: ubuntu-latest strategy: fail-fast: false @@ -32,80 +47,77 @@ jobs: container: manylinux2014_x86_64 compiler: gfortran makefile: Makefile.am + # - name: gfortran-parallel + # container: manylinux2014_x86_64 + # compiler: gfortran + # makefile: Makefile_parallel.am + # F2C fails the test on manylinux for some reason , f2c] - # container: - # image: quay.io/pypa/${{ matrix.container }} + container: + image: quay.io/pypa/${{ matrix.container }} steps: - - uses: actions/checkout@v4 - - - name: Build & test inside manylinux - env: - DOCKER_IMAGE: quay.io/pypa/${{ matrix.container }} - MAKEFILE: ${{ matrix.makefile }} - COMPILER: ${{ matrix.compiler }} - OUT_ZIP: ${{ matrix.container }}-${{ matrix.name }}.zip + - run: yum install -y zip python3-pip python3-devel + - run: git clone https://github.com/MingjieJian/SMElib . + - name: Install F2C & Compile libf2c.a + if: matrix.compiler == 'f2c' run: | - set -eux - docker pull "$DOCKER_IMAGE" - docker run --rm \ - -v "$GITHUB_WORKSPACE":/work -w /work \ - "$DOCKER_IMAGE" \ - bash -lc ' - set -eux - yum install -y zip python3-pip python3-devel - # git clone https://github.com/MingjieJian/SMElib . - - # Replace Makefile (optinal) - if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then - rm -f Makefile.am - mv "${{ matrix.makefile }}" Makefile.am - fi - ./bootstrap - ./configure --prefix=$PWD - make install - - # Copy libgfortran - if [ "${{ matrix.compiler }}" = "gfortran" ]; then - make -s flib_target - cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" - fi - ls -l lib - zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share - ' - - - name: Test library + yum install -y f2c wget + cd libf2c + wget https://www.netlib.org/f2c/libf2c.zip + unzip libf2c.zip -d f2c + cd f2c + cp ../makefile.u Makefile + make + cp libf2c.a /usr/local/lib/ + cd ../.. + - name: Replace Makefile + if: matrix.makefile != 'Makefile.am' + run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am + - name: Run F2C + if: matrix.compiler == 'f2c' + run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f + + - run: ./bootstrap && ./configure --prefix=$PWD + - run: make install + + - name: Copy libgfortran + if: matrix.compiler == 'gfortran' run: | - pip3 install -r test/requirements.txt - cd pymodule - python setup.py build_ext --inplace - cd .. - python -m pytest - - - name: Upload build artifacts - uses: actions/upload-artifact@v4 + ls -l $(dirname $(make -s flib_source)) + make -s flib_target + cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) + + - run: ls lib + - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share + + - name: Install Requirements + run: | + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - run: python3 -m pytest + + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v2 with: - name: ${{ matrix.name }} - path: | - ./*.zip - ./debug_radiative_transfer.npz - ./sme_synth.stdout.txt - ./sme_synth.params - if-no-files-found: ignore - - # - name: Upload Release Asset - # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - # id: upload-release-asset - # uses: actions/upload-release-asset@v1 - # env: - # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - # with: - # upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - # asset_path: ./${{ matrix.name }}.zip - # asset_name: ${{ matrix.name }}.zip - # asset_content_type: application/zip + name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz + path: ./debug_radiative_transfer.npz + + - name: Upload Release Asset + id: upload-release-asset + uses: actions/upload-release-asset@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.container }}-${{ matrix.name }}.zip + asset_name: ${{ matrix.container }}-${{ matrix.name }}.zip + asset_content_type: application/zip build: + needs: create_release strategy: fail-fast: false matrix: @@ -123,16 +135,20 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - - name: macos-x86_64-gfortran + - name: macos-intel-gfortran runs_on: macos-13 arch: x86_64 packages: automake libtool gcc + # cxx: gcc-9 + # f77: gfortran-9 outputs: lib share makefile: Makefile.am - name: macos-arm64-gfortran runs_on: macos-15 arch: arm64 packages: automake libtool gcc + # cxx: gcc-11 + # f77: gfortran-11 outputs: lib share makefile: Makefile.am @@ -191,7 +207,6 @@ jobs: mv ${{ matrix.makefile }} Makefile.am - name: Run Bootstrap, Configure and install (Ubuntu) - if: matrix.runs_on == 'ubuntu-latest' env: CXX: ${{ matrix.cxx }} F77: ${{ matrix.f77 }} @@ -201,7 +216,6 @@ jobs: make install - name: Run Bootstrap, Configure and install (MacOS) - if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' env: CC: ${{ env.CC }} CXX: ${{ env.CXX }} @@ -212,14 +226,9 @@ jobs: FFLAGS: ${{ env.FFLAGS }} LDFLAGS: ${{ env.LDFLAGS }} run: | - ./bootstrap + ./bootstrap ./configure --prefix=$PWD ${{ matrix.config_flags }} make install - if [ -f lib/sme_synth.so.darwin.aarch64.64 ]; then - echo 'Moving aarch to arm' - mv -v lib/sme_synth.so.darwin.aarch64.64 lib/sme_synth.so.darwin.arm64.64 - fi - ls lib - name: Manage dependence libraries (MacOS; fix dylib names) if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' @@ -260,13 +269,10 @@ jobs: otool -L "$target" || true done + install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib - if [ "${{ matrix.arch }}" = "x86_64" ]; then - install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 - else - install_name_tool -id $PWD/sme_synth.so.darwin.arm64.64 sme_synth.so.darwin.arm64.64 - fi + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 - name: Manage dependence libraries (Ubuntu; copy libgfortran) if: matrix.name == 'ubuntu-gfortran' @@ -275,7 +281,15 @@ jobs: make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - name: Copy libgfortran (Windows) + - name: Copy libgfortran + if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + run: | + make -s flib_source + make -s flib_target + cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) + + + - name: Copy libgfortran if: matrix.name == 'windows-gfortran' run: | ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll @@ -286,118 +300,35 @@ jobs: run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} - name: Archive compiled library - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@v2 with: - name: library-${{ matrix.name }} + name: library path: ${{ matrix.name }}.zip - # - name: Test Library (MacOS) - # if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' - # run: | - # python3 -m venv .venv - # . .venv/bin/activate - # python -m pip install -r test/requirements.txt - # cd pymodule - # python setup.py build_ext --inplace - # python -m pytest - - - name: Test Library (Others) - if: matrix.name != 'windows-gfortran' # && matrix.runs_on != 'macos-13' && matrix.runs_on != 'macos-15' + - name: Prepare Test Environment + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' run: | - python3 -m venv .venv - . .venv/bin/activate - unset CC CXX || true - python -m pip install -U pip setuptools wheel - python -m pip install -r test/requirements.txt + pip3 install -r test/requirements.txt cd pymodule - python setup.py build_ext --inplace - cd .. - python -m pytest + python3 setup.py build_ext --inplace - # - name: Test Library - # if: matrix.name != 'windows-gfortran' - # run: python3 -m pytest + - name: Test Library + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: python3 -m pytest - name: Upload Debug Spectrum - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@v2 with: name: debug_radiative_transfer_${{matrix.name}}.npz path: ./debug_radiative_transfer.npz - # - name: Upload Release Asset - # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - # id: upload-release-asset - # uses: actions/upload-release-asset@v1 - # env: - # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - # with: - # upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - # asset_path: ./${{ matrix.name }}.zip - # asset_name: ${{ matrix.name }}.zip - # asset_content_type: application/zip - - create_release: - needs: [build, manylinux-build] - # if: github.event_name == 'push' || (github.event_name == 'workflow_dispatch' && github.event.inputs.publish == 'true') - if: ${{ (github.event_name == 'push' || - (github.event_name == 'workflow_dispatch' && fromJSON(github.event.inputs.publish || 'false'))) - && needs.build.result == 'success' - && needs['manylinux-build'].result == 'success' }} - runs-on: ubuntu-latest - outputs: - upload_url: ${{ steps.create_release.outputs.upload_url }} - tag: ${{ steps.tag_release.outputs.new_tag }} - steps: - - uses: actions/checkout@v4 - - name: GitHub Tag - id: tag_release - # You may pin to the exact commit or the version. - # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 - uses: mathieudutour/github-tag-action@v6.1 - with: - # Required for permission to tag the repo. - github_token: ${{ secrets.GITHUB_TOKEN }} - # Which type of bump to use when none explicitly provided (default: `patch`). - # default_bump: # optional, default is patch - - - name: Create Release - id: create_release - uses: actions/create-release@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token - with: - tag_name: ${{ steps.tag_release.outputs.new_tag }} - release_name: Release ${{ steps.tag_release.outputs.new_tag }} - draft: false - prerelease: false - - upload_release_asset: - runs-on: ubuntu-latest - needs: [create_release] - if: ${{ needs.create_release.result == 'success' }} - permissions: - contents: write - # strategy: - # matrix: - # name: [linux-x64, macos-arm64] # 与 build 的矩阵一致 - steps: - - name: Download all artifacts - uses: actions/download-artifact@v4 - with: - pattern: "*" # 把本次运行里所有 artifact 都拉下来 - path: dist # 统一放到 dist/ - merge-multiple: true # 多个 artifact 合并到一个目录 - - - name: List files to be uploaded - run: | - mv dist/manylinux2014_x86_64-gfortran.zip dist/manylinux2014-x86_64-gfortran.zip - ls -al dist - - - name: Upload all .zip to the release - uses: softprops/action-gh-release@v2 + - name: Upload Release Asset + id: upload-release-asset + uses: actions/upload-release-asset@v1 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: - tag_name: ${{ needs.create_release.outputs.tag }} # 上游job暴露的tag - prerelease: true - files: dist/*.zip \ No newline at end of file + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.name }}.zip + asset_name: ${{ matrix.name }}.zip + asset_content_type: application/zip From cd4d95f5692252e0f3100f99a6082beef1f7819e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 23:36:37 +0900 Subject: [PATCH 75/88] (make) trigger GA for pull_request --- .github/workflows/make.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index e551018..8c0390d 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -6,6 +6,8 @@ permissions: on: push: branches: [master] + pull_request: + branches: [master] workflow_dispatch: inputs: publish: @@ -308,7 +310,7 @@ jobs: - uses: actions/checkout@v4 - name: GitHub Tag id: tag_release - # You may pin to the exact commit or the version. + # You may pin to the exact commit or the version.· # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 uses: mathieudutour/github-tag-action@v6.1 with: From 5cd533fe146e85057014819688de4535c4bba8d9 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 23:48:32 +0900 Subject: [PATCH 76/88] (make) update to new make.yml - 2 --- .github/workflows/make_bak.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make_bak.yml b/.github/workflows/make_bak.yml index fa4ba9a..b4551c9 100644 --- a/.github/workflows/make_bak.yml +++ b/.github/workflows/make_bak.yml @@ -1,4 +1,4 @@ -name: make +name: make-bak on: push: From 5eea9a4afbcce50bf97480f47acacff5700d9916 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 16 Aug 2025 23:58:29 +0900 Subject: [PATCH 77/88] (make) auto set prerelease --- .github/workflows/make.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 8c0390d..dc9a407 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -355,5 +355,5 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: tag_name: ${{ needs.create_release.outputs.tag }} - prerelease: true + prerelease: ${{ github.ref_name == 'master' }} files: dist/*.zip \ No newline at end of file From 6ed9c996dc9bfba417490a64cdb24478d69acfd0 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sun, 17 Aug 2025 00:34:40 +0900 Subject: [PATCH 78/88] (make) include libgfortran.5.dylib --- .github/workflows/make.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index dc9a407..01e3711 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -213,12 +213,15 @@ jobs: set -eux cd lib + otool -L libsme.dylib + # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 copy_one() { local name="$1" local p="$($FC -print-file-name=$name || true)" [ -f "$p" ] && cp -v "$p" . || true } + copy_one libgfortran.5.dylib copy_one libgfortran.dylib copy_one libquadmath.dylib copy_one libgcc_s.1.1.dylib @@ -229,6 +232,7 @@ jobs: # 用 @rpath/@loader_path 修正 install_name，避免硬编码到 Homebrew 路径 fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + fix_id libgfortran.5.dylib fix_id libgfortran.dylib fix_id libquadmath.dylib fix_id libgcc_s.1.1.dylib From c335020fe60757c2a3c02a81293910a8e04f4ccb Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sun, 17 Aug 2025 01:15:46 +0900 Subject: [PATCH 79/88] (make) include libgfortran.5.dylib - 2 --- .github/workflows/make.yml | 89 ++++++++++++++++++++++++++++---------- 1 file changed, 67 insertions(+), 22 deletions(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 01e3711..51bed48 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -215,28 +215,73 @@ jobs: otool -L libsme.dylib - # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 - copy_one() { - local name="$1" - local p="$($FC -print-file-name=$name || true)" - [ -f "$p" ] && cp -v "$p" . || true + # 这些依赖随包一起带 + need_deps=(libgfortran.5.dylib libquadmath.0.dylib libstdc++.6.dylib libgcc_s.1.1.dylib) + + # 1) 尽量从编译器位置把依赖拷到当前目录 + copy_from_cc() { # $1=命令($FC/$CXX), $2=库名 + local p + p="$($1 -print-file-name=$2 2>/dev/null || true)" + [ -n "$p" ] && [ -f "$p" ] && cp -v "$p" . || true } - copy_one libgfortran.5.dylib - copy_one libgfortran.dylib - copy_one libquadmath.dylib - copy_one libgcc_s.1.1.dylib - - # libstdc++ 由 g++ 提供（有时路径不同，逐一尝试） - STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" - [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true - - # 用 @rpath/@loader_path 修正 install_name，避免硬编码到 Homebrew 路径 - fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } - fix_id libgfortran.5.dylib - fix_id libgfortran.dylib - fix_id libquadmath.dylib - fix_id libgcc_s.1.1.dylib - fix_id libstdc++.6.dylib + copy_from_cc "$FC" libgfortran.5.dylib || copy_from_cc "$FC" libgfortran.dylib + copy_from_cc "$FC" libquadmath.0.dylib || copy_from_cc "$FC" libquadmath.dylib + copy_from_cc "$CXX" libstdc++.6.dylib + copy_from_cc "$FC" libgcc_s.1.1.dylib + + # 若只有无版本号的 gfortran，补个软链（更推荐拿到真的 .5） + [ -f libgfortran.5.dylib ] || { [ -f libgfortran.dylib ] && ln -sf libgfortran.dylib libgfortran.5.dylib; } + + # 2) 把这些依赖库自身的 id 设为相对路径 + for d in "${need_deps[@]}"; do + [ -f "$d" ] && install_name_tool -id "@loader_path/$d" "$d" || true + done + + # 3) 针对每个目标，把“旧路径”自动查出后改为 @loader_path/xxx + fix_dep() { # $1=target, $2=库名(含版本) + local tgt="$1" dep="$2" repl="@loader_path/$2" old + [ -f "$tgt" ] || return 0 + old="$(otool -L "$tgt" | awk -v d="$dep" '$1 ~ d {print $1; exit}')" + [ -n "$old" ] && install_name_tool -change "$old" "$repl" "$tgt" || true + } + + for T in libsme.dylib libsme.5.dylib sme_synth.so.darwin.*; do + fix_dep "$T" libgfortran.5.dylib + fix_dep "$T" libquadmath.0.dylib + fix_dep "$T" libstdc++.6.dylib + fix_dep "$T" libgcc_s.1.1.dylib + done + + # libgfortran 可能还依赖 quadmath/gcc_s，也一并改 + fix_dep libgfortran.5.dylib libquadmath.0.dylib + fix_dep libgfortran.5.dylib libgcc_s.1.1.dylib + + # 4) 验证：不应再出现 /opt/homebrew 或 /usr/local/opt + echo "== deps of libsme.dylib ==" && otool -L libsme.dylib + otool -L libsme.dylib | grep -E '(/opt/homebrew|/usr/local/opt)' && { echo "!! still absolute path"; exit 1; } || true + + # # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 + # copy_one() { + # local name="$1" + # local p="$($FC -print-file-name=$name || true)" + # [ -f "$p" ] && cp -v "$p" . || true + # } + # copy_one libgfortran.5.dylib + # copy_one libgfortran.dylib + # copy_one libquadmath.dylib + # copy_one libgcc_s.1.1.dylib + + # # libstdc++ 由 g++ 提供（有时路径不同，逐一尝试） + # STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" + # [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true + + # # 用 @rpath/@loader_path 修正 install_name，避免硬编码到 Homebrew 路径 + # fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + # fix_id libgfortran.5.dylib + # fix_id libgfortran.dylib + # fix_id libquadmath.dylib + # fix_id libgcc_s.1.1.dylib + # fix_id libstdc++.6.dylib # 你的主库名按实际调整（示例：libsme.dylib / libsme.5.dylib） for target in libsme.dylib libsme.5.dylib; do @@ -359,5 +404,5 @@ jobs: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: tag_name: ${{ needs.create_release.outputs.tag }} - prerelease: ${{ github.ref_name == 'master' }} + prerelease: ${{ github.ref_name != 'master' }} files: dist/*.zip \ No newline at end of file From 3863dd806fc1aee65004b2e15324aef231d11197 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sun, 17 Aug 2025 01:30:15 +0900 Subject: [PATCH 80/88] (make) include libgfortran.5.dylib - 3 --- .github/workflows/make.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index 51bed48..cb737ac 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -242,6 +242,8 @@ jobs: local tgt="$1" dep="$2" repl="@loader_path/$2" old [ -f "$tgt" ] || return 0 old="$(otool -L "$tgt" | awk -v d="$dep" '$1 ~ d {print $1; exit}')" + echo "===========" + echo $old [ -n "$old" ] && install_name_tool -change "$old" "$repl" "$tgt" || true } From ae016a15c085c50a53c37f61b80cb2cebcd7534f Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sun, 17 Aug 2025 01:48:17 +0900 Subject: [PATCH 81/88] (make) include libgfortran.5.dylib - 4 --- .github/workflows/make.yml | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index cb737ac..af53139 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -242,8 +242,6 @@ jobs: local tgt="$1" dep="$2" repl="@loader_path/$2" old [ -f "$tgt" ] || return 0 old="$(otool -L "$tgt" | awk -v d="$dep" '$1 ~ d {print $1; exit}')" - echo "===========" - echo $old [ -n "$old" ] && install_name_tool -change "$old" "$repl" "$tgt" || true } @@ -254,6 +252,14 @@ jobs: fix_dep "$T" libgcc_s.1.1.dylib done + for old in \ + "$($CXX -print-file-name=libstdc++.6.dylib 2>/dev/null || true)" \ + /opt/homebrew/opt/gcc/lib/gcc/current/libstdc++.6.dylib \ + /usr/local/opt/gcc/lib/gcc/current/libstdc++.6.dylib + do + [ -n "$old" ] && install_name_tool -change "$old" "@loader_path/libstdc++.6.dylib" libsme.dylib || true + done + # libgfortran 可能还依赖 quadmath/gcc_s，也一并改 fix_dep libgfortran.5.dylib libquadmath.0.dylib fix_dep libgfortran.5.dylib libgcc_s.1.1.dylib From 45c60c2bef33a7767923af95d1cdaddfd9d61f30 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Thu, 22 Jan 2026 05:49:57 +0900 Subject: [PATCH 82/88] (.gitignore) remove .vscode folder --- .gitignore | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.gitignore b/.gitignore index e570a01..5cd9859 100644 --- a/.gitignore +++ b/.gitignore @@ -92,3 +92,6 @@ origin/ cython/smelib.egg-info/ cython/smelib.cpp .version + +# VS Code +.vscode/ \ No newline at end of file From 696b3d2161b846703a035842cd7cfc6d60b27938 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Sat, 24 Jan 2026 00:43:46 +0900 Subject: [PATCH 83/88] (sme_synth_faster) fix ACCOL opacity extraction bug --- pymodule/_smelib.cpp | 5 ++++- src/sme/sme_synth_faster.cpp | 10 +++++----- 2 files changed, 9 insertions(+), 6 deletions(-) diff --git a/pymodule/_smelib.cpp b/pymodule/_smelib.cpp index 26302be..c0cc317 100644 --- a/pymodule/_smelib.cpp +++ b/pymodule/_smelib.cpp @@ -791,8 +791,11 @@ static PyObject *smelib_GetOpacity(PyObject *self, PyObject *args, PyObject *kwd PyArrayObject *arr; static const char *keywords[] = {"flag", "species", "key", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "s|ss", const_cast(keywords), &choice)) + if (!PyArg_ParseTupleAndKeywords(args, kwds, "s|ss", const_cast(keywords), + &choice, &species, &key)) + { return NULL; + } if (strcmp(choice, "COPSTD") == 0) number = -3; diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 3bac892..df00590 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -4665,11 +4665,11 @@ extern "C" char const * SME_DLL GetOpacity(int n, void *arg[]) /* Returns specif // double C1OP_new(int), MG1OP_new(int); // double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); - if(n<3) {strncpy(result, "Not enough arguments", 511); return result;} - if(!flagCONTIN) - { - strncpy(result, "Opacity has not been calculated", 511); - return result; + if(n<3) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagCONTIN) + { + strncpy(result, "Opacity has not been calculated", 511); + return result; } j=*(short *)arg[0]; /* IFOP number */ i=*(short *)arg[1]; /* Length of IDL arrays */ From 48f1751874f29c8473e1c36e7a39a941cdcd1ba2 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Fri, 6 Feb 2026 17:22:17 +0900 Subject: [PATCH 84/88] (readme) add EOS bug fix record --- CHANGELOG.md | 122 +++++++++++++++++++++++++++++++++++++++++++++++++++ README.md | 4 ++ 2 files changed, 126 insertions(+) create mode 100644 CHANGELOG.md diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..459df5f --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,122 @@ +# Changelog + +## [v6.13.10] - 2025-08-16 + +### Added +- (make) update to new make.yml - 2 +- (make) update to new make.yml + +### Changed +- Merge pull request #4 from MingjieJian/develop +- (make) trigger GA for pull_request + +## [v6.13.9] - 2025-08-16 + +- No user-visible changes recorded by Mingjie Jian. + +## [6.13.8] - 2025-08-16 + +### Changed +- (make) trigger manylinux compile +- (make) modify for macos-13/15 +- (sme_synth_faster.h) update it to 6.13 sme version +- (_smelib.cpp) update it to pysme version + +## [6.13.7] - 2025-07-24 + +### Other +- ls lib/ + +## [6.13.6] - 2025-07-24 + +### Other +- (compile_smelib.sh) not copying dependnece libraries since we are now compile in each PC + +## [6.13.5] - 2025-07-23 + +### Added +- (smelib) update the code to include libgfortran.so into lib/ for Linux + +## [6.13.4] - 2025-07-22 + +- No user-visible changes recorded by Mingjie Jian. + +## [6.13.2] - 2025-07-22 + +### Added +- (Makefile.am) add MACOS judge to avoid running the code for linux + +## [6.13.1] - 2025-07-22 + +### Added +- create new compile file for Mac + +### Changed +- Merge branch 'master' of github.com:MingjieJian/SMElib +- modify compile file for Mac +- Merge pull request #2 from MingjieJian/develop +- Merge pull request #1 from MingjieJian/develop + +### Other +- (configure) specify GNU gcc etc + +## [6.13.0] - 2025-07-11 + +### Added +- (cpp) renew the cpp file to fit NLTE central depth + +### Changed +- update SMElib to SME version 6.13 (internal release) + +### Fixed +- (sme_synth_faster) fix central depth bug + +## [6.1.0] - 2025-06-04 + +### Added +- (indent) add indent to some commened lines +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- renew eos 240614 + +### Changed +- update hlinop and hlinprof.f to version 6.11 (25.03.03) +- cpp update +- EOS update + +### Fixed +- fix HVCSFILE length inside SVCS of hlinprof.d +- cpp update - correct line cdepth bug + +## [v6.0.11] - 2025-08-16 + +### Other +- (make) upload to release - 4 + +## [v6.0.10] - 2025-08-16 + +### Changed +- (make) trigger manylinux compile - 11 + +### Other +- (make) upload to release - 4 +- (make) upload to release - 3 +- (make) upload to release - 1 +- (make) upload to release - 2 +- (make) upload to release - 1 + +## [v6.0.9] - 2025-08-15 + +- No user-visible changes recorded by Mingjie Jian. + +## [v6.0.8] - 2025-08-15 + +### Changed +- (make) modify for macos-13/15 - 3 + +## [v6.0.7] - 2025-08-15 + +- Fixed the treatment of H2-, CH-, C2-, CN-, OH-, SiH-, HS- moleculars in eos.f, thus the H line wings are better. diff --git a/README.md b/README.md index a039ddb..190c09f 100644 --- a/README.md +++ b/README.md @@ -2,6 +2,10 @@ # SMElib Spectroscopy Made Easy Source Library +Note: Versions older than v6.0.7 have less accurate H line wings due to earlier handling of H2-, CH-, C2-, CN-, OH-, SiH-, and HS- in `eos.f`. + +If you installed SMElib before v6.0.7 (2025-07-23), please update to the latest version. + This is just the C and Fortran part of SME. The complete package is available at [download](https://github.com/AWehrhahn/SME). The classic IDL version of SME is available for [download](http://www.stsci.edu/~valenti/sme.html). Spectroscopy Made Easy (SME) is a software tool that fits an observed From 1bcd09cb4999d69106762ae9bf7869f394ec8e7e Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Tue, 10 Feb 2026 22:51:35 +0900 Subject: [PATCH 85/88] (sme_synth_faster) add GetFraction API --- src/sme/sme_synth_faster.h | 1 + 1 file changed, 1 insertion(+) diff --git a/src/sme/sme_synth_faster.h b/src/sme/sme_synth_faster.h index b0f2d5e..f2cd20a 100644 --- a/src/sme/sme_synth_faster.h +++ b/src/sme/sme_synth_faster.h @@ -60,6 +60,7 @@ extern "C" const char *SME_DLL InputAbund(int n, void *arg[]); / extern "C" const char *SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ extern "C" const char *SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ extern "C" const char *SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ +extern "C" const char *SME_DLL GetFraction(int n, void *arg[]); /* Returns species fractions/densities */ extern "C" const char *SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ extern "C" const char *SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ extern "C" const char *SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ From 5744848117aa5f499da4282102d226b86f4f74e4 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Wed, 11 Feb 2026 02:25:35 +0900 Subject: [PATCH 86/88] (sme_synth) add switch for line selection --- src/sme/sme_synth_faster.cpp | 309 +++++++++++++++++++++++++++-------- src/sme/sme_synth_faster.h | 14 +- 2 files changed, 250 insertions(+), 73 deletions(-) diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index df00590..cf8d537 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -175,11 +175,18 @@ const char OK_response='\0'; /* Consistency flags */ -short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, - flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, - initNLTE=0, *flagNLTE; - -short debug_print; +short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, + flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, + initNLTE=0, *flagNLTE; + +short debug_print; + +/* Precomputed line information control */ +int lineinfo_mode=0; /* 0=internal, 1=use if valid, 2=strict trust */ +int precomputed_nlines=0; +short has_precomputed_ranges=0, has_precomputed_strongmask=0, has_precomputed_depth=0; +double *pre_range_s=NULL, *pre_range_e=NULL, *pre_depth=NULL; +unsigned char *pre_strong=NULL; /* Timing variables */ time_t t_op=0, t_rt=0, t_tot=0; @@ -208,9 +215,21 @@ time_t t_op=0, t_rt=0, t_tot=0; // exit(98); \ // } -#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) - -#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} +#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) + +#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} + +static void FreePrecomputedLineInfo(void) +{ + FREE(pre_range_s); + FREE(pre_range_e); + FREE(pre_strong); + FREE(pre_depth); + has_precomputed_ranges=0; + has_precomputed_strongmask=0; + has_precomputed_depth=0; + precomputed_nlines=0; +} /* Modules */ @@ -423,14 +442,103 @@ extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]) /* Set flag fo return &OK_response; } -extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ -{ - flagH2broad=0; - return &OK_response; -} - -extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ -{ +extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ +{ + flagH2broad=0; + return &OK_response; +} + +extern "C" char const * SME_DLL SetLineInfoMode(int n, void *arg[]) +{ + int mode; + if(n<1) + { + strncpy(result, "SetLineInfoMode: Not enough arguments", 511); + return result; + } + mode=*(int *)arg[0]; + if(mode<0 || mode>2) + { + strncpy(result, "SetLineInfoMode: mode must be 0, 1, or 2", 511); + return result; + } + lineinfo_mode=mode; + return &OK_response; +} + +extern "C" char const * SME_DLL InputLinePrecomputedInfo(int n, void *arg[]) +{ + int nlines; + double *range_s, *range_e, *depth_in=NULL; + unsigned char *strong_in; + + if(n<4) + { + strncpy(result, "InputLinePrecomputedInfo: Requires nlines, range_s, range_e, strong_mask", 511); + return result; + } + + nlines=*(int *)arg[0]; + if(nlines<0) + { + strncpy(result, "InputLinePrecomputedInfo: nlines must be >= 0", 511); + return result; + } + + range_s=(double *)arg[1]; + range_e=(double *)arg[2]; + strong_in=(unsigned char *)arg[3]; + if(range_s==NULL || range_e==NULL || strong_in==NULL) + { + strncpy(result, "InputLinePrecomputedInfo: range_s/range_e/strong_mask cannot be NULL", 511); + return result; + } + if(n>4) depth_in=(double *)arg[4]; + + FreePrecomputedLineInfo(); + if(nlines==0) + { + has_precomputed_ranges=1; + has_precomputed_strongmask=1; + has_precomputed_depth=(depth_in!=NULL)?1:0; + precomputed_nlines=0; + return &OK_response; + } + + CALLOC(pre_range_s, nlines, double); + CALLOC(pre_range_e, nlines, double); + CALLOC(pre_strong, nlines, unsigned char); + if(pre_range_s==NULL || pre_range_e==NULL || pre_strong==NULL) + { + FreePrecomputedLineInfo(); + strncpy(result, "InputLinePrecomputedInfo: Not enough memory", 511); + return result; + } + memcpy(pre_range_s, range_s, nlines*sizeof(double)); + memcpy(pre_range_e, range_e, nlines*sizeof(double)); + memcpy(pre_strong, strong_in, nlines*sizeof(unsigned char)); + + if(depth_in!=NULL) + { + CALLOC(pre_depth, nlines, double); + if(pre_depth==NULL) + { + FreePrecomputedLineInfo(); + strncpy(result, "InputLinePrecomputedInfo: Not enough memory", 511); + return result; + } + memcpy(pre_depth, depth_in, nlines*sizeof(double)); + has_precomputed_depth=1; + } + + has_precomputed_ranges=1; + has_precomputed_strongmask=1; + precomputed_nlines=nlines; + return &OK_response; +} + +extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +{ short l; int LINE, i; IDL_STRING *a0; @@ -448,9 +556,10 @@ extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in lin GAMQST - QUADRATIC STARK DUMPING (C4); GAMVW - VAN DER WAALS DUMPING (C6); */ - if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} - if(flagLINELIST) - { + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + FreePrecomputedLineInfo(); + if(flagLINELIST) + { if(spname !=NULL) FREE(spname); if(SPINDEX!=NULL) FREE(SPINDEX); if(ION !=NULL) FREE(ION); @@ -707,13 +816,14 @@ extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]) /* Change lin GAMVW - VAN DER WAALS DUMPING (C6). */ - if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} - if(!flagLINELIST) - { - strncpy(result, "Line list was not set. Cannot update.", 511); - return result; - } - NUPDTE=*(short *)arg[0]; + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) + { + strncpy(result, "Line list was not set. Cannot update.", 511); + return result; + } + FreePrecomputedLineInfo(); + NUPDTE=*(short *)arg[0]; if(NUPDTE<1) return &OK_response; a0=(IDL_STRING *)arg[1]; /* Setup pointers for species */ @@ -1069,11 +1179,11 @@ extern "C" char const * SME_DLL GetNLTEflags(int n, void *arg[]) /* Get NLTE fla return &OK_response; } -extern "C" char const * SME_DLL ResetDepartureCoefficients(int n, void *arg[]) /* Reset LTE */ -{ - int line; - - if(!initNLTE) return &OK_response; +extern "C" char const * SME_DLL ResetDepartureCoefficients(int n, void *arg[]) /* Reset LTE */ +{ + int line; + + if(!initNLTE) return &OK_response; for(line=0; linepre_range_e[line]) + { + lineinfo_valid=0; + if(lineinfo_mode==2) + { + snprintf(result, 511, "Transf: precomputed range_s > range_e at index %d", line); + return result; + } + fprintf(stderr, "SMElib warning: precomputed range_s > range_e at index %d, fallback to internal lineinfo.\n", line); + break; + } + } + } + if(lineinfo_valid) use_precomputed_lineinfo=1; + } + +/* Allocate temporary arrays */ // YABUND=(double *)calloc(NLINES, sizeof(double)); // XMASS =(double *)calloc(NLINES, sizeof(double)); @@ -5568,15 +5734,21 @@ extern "C" char const * SME_DLL Transf(int n, void *arg[]) /* Initialize flags prepare central line opacities and the Voigt function parameters */ - for(line=0;lineEPS1); - Wlim_left [line]=max(WW-delta_lambda,0.); - Wlim_right[line]=min(WW+delta_lambda,2000000.); - } - } -// for(line=0; lineEPS1); + Wlim_left [line]=max(WW-delta_lambda,0.); + Wlim_right[line]=min(WW+delta_lambda,2000000.); + } + } + } +// for(line=0; line Date: Mon, 16 Feb 2026 19:22:35 +0900 Subject: [PATCH 87/88] (doc) update readme --- README.md | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 190c09f..6571de0 100644 --- a/README.md +++ b/README.md @@ -1,21 +1,23 @@ -![CMake](https://github.com/AWehrhahn/SMElib/workflows/CMake/badge.svg) +[![make](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml/badge.svg?branch=master)](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml) + + # SMElib Spectroscopy Made Easy Source Library -Note: Versions older than v6.0.7 have less accurate H line wings due to earlier handling of H2-, CH-, C2-, CN-, OH-, SiH-, and HS- in `eos.f`. +Note: Versions older than v6.0.7 have less accurate H line wings due to earlier handling of EOS. If you installed SMElib before v6.0.7 (2025-07-23), please update to the latest version. -This is just the C and Fortran part of SME. The complete package is available at [download](https://github.com/AWehrhahn/SME). The classic IDL version of SME is available for [download](http://www.stsci.edu/~valenti/sme.html). +This is the C and Fortran part of SME. The complete package is available at [download](https://github.com/MingjieJian/SME). The classic IDL version of SME is available for [download](http://www.stsci.edu/~valenti/sme.html). Spectroscopy Made Easy (SME) is a software tool that fits an observed spectrum of a star with a model spectrum. Since its initial release in [1996](http://adsabs.harvard.edu/abs/1996A%26AS..118..595V). ## Download -You can find compiled versions of the library for Unix, Mac OS, and Windows under [Releases](https://github.com/AWehrhahn/SMElib/releases). +You can find compiled versions of the library for Linux and Mac OS under [Releases](https://github.com/MingjieJian/SMElib/releases). -There are two versions for each OS. The gfortran version uses gfortran to compile the Fortran code, while the [F2C](https://www.netlib.org/f2c/) version first converts the Fortran code to C++ code. The difference between these two are that f2c does not require libgfortran, but gives slightly numerical differences. It also appears to run faster in preliminary tests. + Note that depending on your system you might have to install libgfortran as well. ## Notes From 8135d01e60ff10012700bbf49d8cb19e88379ba7 Mon Sep 17 00:00:00 2001 From: Mingjie Jian Date: Mon, 16 Feb 2026 21:18:21 +0900 Subject: [PATCH 88/88] drop GA make for x86 platform macOS --- .github/workflows/make.yml | 12 ++++++------ README.md | 7 ++++--- pymodule/__pycache__/libtools.cpython-310.pyc | Bin 0 -> 991 bytes pymodule/__pycache__/smelib.cpython-310.pyc | Bin 0 -> 15609 bytes test/cwrapper.py | 8 ++++---- test/requirements.txt | 4 ++-- 6 files changed, 16 insertions(+), 15 deletions(-) create mode 100644 pymodule/__pycache__/libtools.cpython-310.pyc create mode 100644 pymodule/__pycache__/smelib.cpython-310.pyc diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index af53139..a5888e3 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -109,12 +109,12 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - - name: macos-x86_64-gfortran - runs_on: macos-13 - arch: x86_64 - packages: automake libtool gcc - outputs: lib share - makefile: Makefile.am + # - name: macos-x86_64-gfortran + # runs_on: macos-13 + # arch: x86_64 + # packages: automake libtool gcc + # outputs: lib share + # makefile: Makefile.am - name: macos-arm64-gfortran runs_on: macos-15 arch: arm64 diff --git a/README.md b/README.md index 6571de0..b84af78 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,11 @@ [![make](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml/badge.svg?branch=master)](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml) - - # SMElib + Spectroscopy Made Easy Source Library -Note: Versions older than v6.0.7 have less accurate H line wings due to earlier handling of EOS. +Note: +- Versions older than v6.0.7 have less accurate H line wings due to earlier handling of EOS. +- Starting from v6.13.13, the suppoort for x86/Intel platform macOS is dropped. 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zHWtgmVw1aReD%}TI(EZuV+)1rOZxiJZxESimJClLF`8||c|cvvzyL49A{)X3ZHD^2 sqM~OSGs4m<(R_acqLlNwE8D=&Q_iVPHWh5IDS{)|O{;SQ`I*`O1B`X3>;M1& literal 0 HcmV?d00001 diff --git a/test/cwrapper.py b/test/cwrapper.py index 4f9326e..d834338 100644 --- a/test/cwrapper.py +++ b/test/cwrapper.py @@ -224,8 +224,8 @@ def get_typenames(arg): floating points -> "double" integers -> "int" """ - if isinstance(arg, (str, np.str)) or ( - isinstance(arg, np.ndarray) and np.issubdtype(arg.dtype, np.str) + if isinstance(arg, (str, np.character)) or ( + isinstance(arg, np.ndarray) and np.issubdtype(arg.dtype, np.character) ): return "unicode" if isinstance(arg, (float, np.floating)) or ( @@ -380,7 +380,7 @@ def idl_call_external(funcname, *args, restype="str", type=None, lib=None, state ) staying_alive[i] = args[i].ctypes args[i] = staying_alive[i].data - elif np.issubdtype(args[i].dtype, np.str_) or np.issubdtype( + elif np.issubdtype(args[i].dtype, np.character) or np.issubdtype( args[i].dtype, np.bytes_ ): args[i] = args[i].astype("S") @@ -437,7 +437,7 @@ def idl_call_external(funcname, *args, restype="str", type=None, lib=None, state if original[i] is staying_alive[i]._arr: continue arr = staying_alive[i]._arr - elif np.issubdtype(original[i].dtype, np.str_): + elif np.issubdtype(original[i].dtype, np.character): # For string arrays recover the strings from the IDL_String structure arr = [s.s.decode() for s in staying_alive[i]] else: diff --git a/test/requirements.txt b/test/requirements.txt index fe30335..ad7f9fc 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ -numpy==1.26.4 -pytest==7.2.0 \ No newline at end of file +numpy +pytest>=8.4.2,<10 \ No newline at end of file